Compare SMIRFF vs parm@frosst

For a specified set of molecules for which we already have (or can easily generate) parm@frosst parameters in AMBER format, compare single-point energies for the molecules from a specified SMIRFF with those from parm@frosst parameters. This also attempts to do a detailed breakdown of energy differences by force type, and then drill down to find specific atom indices involved in the forces for which there are substantial differences.

This is to address this issue as raised on GitHub: https://github.com/open-forcefield-group/smarty/issues/123

Major steps:

Obtain set of molecules
Obtain parm@frosst parameters for these molecules (current options only AlkEthOH (this repo) or the ZINC test sets from http://www.ccl.net/cca/data/parm_at_Frosst/ ). MMFF94 is also available there but the atom types file appears to be corrupted (has too few entires) and cannot be used.
Evaluate energies for all molecules from both sets of parameters in OpenMM
1. Get total energy comparison
2. Compare breakdown by force type
3. Compare breakdown by specific atoms

1. Obtain set(s) of molecules

We'll use the ZINC (and later, MMFF94) subsets from the CCL link above. These were already downloaded into this directory from that site. Some supplemental files were provided by Christopher Bayly.

1.A. Prep molecule sets



In [1]:

    
# Imports
import openeye.oechem as oechem
import os
from tleap_tools import *
import simtk.unit as unit

# Start with zinc set
# Load with TRIPOS names
infile = 'zinc-subset-tripos.mol2.gz' # Provided by C Bayly and stored here.
istream = oechem.oemolistream(infile)
mol = oechem.OEMol()
oemols_tripos = []
while oechem.OEReadMolecule(istream, mol):
    oemols_tripos.append(oechem.OEMol(mol))
istream.close()
    
# Load with parm@frosst names
infile = 'zinc-subset-parm@frosst.mol2.gz'
flavor = oechem.OEIFlavor_Generic_Default | oechem.OEIFlavor_MOL2_Default | oechem.OEIFlavor_MOL2_Forcefield
istream = oechem.oemolistream(infile)
istream.SetFlavor( oechem.OEFormat_MOL2, flavor)
mol = oechem.OEMol()
oemols_frosst = []
while oechem.OEReadMolecule(istream, mol):
    oemols_frosst.append(oechem.OEMol(mol))
istream.close()

print("%s molecules found" % len(oemols_tripos))









    



7505 molecules found

2. Obtain parm@frosst parameters for these molecules if not already available

We either (a) already have these molecules parameterized in the repo (if we've done this before) or we need to generate them by going through tleap and parameterizing. In either case we need to actually have the parameter files sitting here to proceed to the next step, so here we'll do that.



In [2]:

    
# If we already have the parameters in an archive file, just extract
if os.path.isfile('zinc_frosst_amber.tar.gz') and not os.path.isdir('zinc_frosst_amber'):
    os.system('tar -xvf zinc_frosst_amber.tar.gz')
    file = open('zinc_frosst_amber/failed_idxs.txt', 'r')
    text = file.readlines()
    failed_idxs = [ int(line.split()[0].strip()) for line in text ]
    file.close()
elif os.path.isdir('zinc_frosst_amber'):
    file = open('zinc_frosst_amber/failed_idxs.txt', 'r')
    text = file.readlines()
    failed_idxs = [ int(line.split()[0].strip()) for line in text ]
    file.close()
    
# Otherwise we have to generate
else:
    # Do directory bookkeeping
    mol2dir = 'zinc_frosst_mol2'
    amberdir = 'zinc_frosst_amber'
    os.system('rm -r %s' % mol2dir)
    os.system('rm -r %s' % amberdir)
    os.mkdir(mol2dir)
    os.mkdir(amberdir)
    
    # Generate molecule IDs
    molids = ['zinc%d' %nr for nr in range(len(oemols_tripos))]
    
    # Make parm@frosst mol2 files for each individual molecule
    for (idx, mol) in enumerate(oemols_frosst):
        ostream = oechem.oemolostream(os.path.join(mol2dir, molids[idx]+'.mol2'))
        ostream.SetFlavor( oechem.OEFormat_MOL2, flavor)
        oechem.OEWriteMolecule(ostream, mol)
    
    # parameterize using tleap, parm99, and files provided with parm@frosst from CCL
    frcmod = 'parm_at_Frosst/parm_Frosst.frcmod'
    failed_idxs = []
    for (idx, molid) in enumerate(molids):
        mol2file = os.path.join( mol2dir, molids[idx]+'.mol2')
        prmtop = os.path.join( amberdir, molids[idx]+'.prmtop')
        crd = os.path.join( amberdir, molids[idx]+'.crd')
        print("Setting up %s..." % molid)
        startdir = os.getcwd()
        try:
            run_tleap( molid, mol2file, frcmod, prmtop, crd)
        except RuntimeError:
            failed_idxs.append(idx)
        except IOError:
            failed_idxs.append(idx)
            print("Failed %s..." % idx)
        os.chdir(startdir)
    # Create archive file containing parameters and list of molecule indexes which failed
    os.system('tar -cvf zinc_frosst_amber.tar zinc_frosst_amber')
    os.system('gzip zinc_frosst_amber.tar')
    
    # Clean up unneeded directories
    os.system('rm -r %s' % amberdir)
    os.system('rm -r %s' % mol2dir)
    
    # Print info on what was parameterized successfully
    print("Successfully parameterized %s molecules out of %s" % (len(oemols_tripos)-len(failed_idxs), len(oemols_tripos)))
    
    # Store indices which failed
    file = open('parm_at_Frosst/failed_idxs.txt', 'w')
    for idx in failed_idxs:
        file.write('%s\n' % idx)
    file.close()
    
print("%s molecules failed." % len(failed_idxs))









    



3576 molecules failed.

3. Evaluate/compare energies for both sets of molecules from OpenMM

3A-B: Compare overall and component energies

Use only the molecules for which we already have both formats available and proceed to energies

Begin by extracting overall and component energies

Note that this will take a few minutes for the zinc set.



In [3]:

    
from openforcefield.typing.engines.smirnoff.forcefield_utils import *
from openforcefield.typing.engines.smirnoff.forcefield import *
import os

# Invert list of failed indexes to find molecules we succeeded on
mol_idxs = [ idx for idx in range(len(oemols_tripos)) if not idx in failed_idxs]
print("Processing %s molecules..." % len(mol_idxs))

# Where are AMBER files?
amberdir = 'zinc_frosst_amber'

# Load forcefield
ff = ForceField('../convert_frosst/example_plusgeneric.offxml')

# Storage for energies and components
frosst_energies={}
frosst_components={}
smirnoff_energies = {}
smirnoff_components={}

# Loop over successful molecules and do energy comparisons
for idx in mol_idxs:
    oemol = oemols_tripos[idx]
    prmtop = os.path.join(amberdir, 'zinc%s.prmtop' % idx)
    crd = os.path.join(amberdir, 'zinc%s.crd' % idx)
    frosst_components[idx], smirnoff_components[idx], frosst_energies[idx], smirnoff_energies[idx] = compare_molecule_energies(prmtop, crd, ff, oemol, skip_assert = True, verbose = False)

print("Processed.")









    



Processing 3929 molecules...
Processed.

Now find all molecules where energy differs by more than some specified cutoff and highlight what components are responsible



In [4]:

    
# Set tolerance for significant differences in energy
energy_tol = simtk.unit.Quantity(value = 5, unit = unit.kilocalorie_per_mole)
# Set tolerance for components where differences are significant
component_tol = energy_tol*0.8

# Store which are out of tolerance
components_out_of_tolerance = {}

# Check and store
for idx in mol_idxs:
    diff = np.abs( frosst_energies[idx] - smirnoff_energies[idx])
    if diff > energy_tol:
        # Print info
        print("Molecule %s has energy difference of %s; out of tolerance." % (idx, diff.in_units_of(unit.kilocalorie_per_mole)))
        # Check components and store any out of tolerance
        components_out_of_tolerance[idx] = []
        for comp in frosst_components[idx]:
            cdiff = np.abs( frosst_components[idx][comp] - smirnoff_components[idx][comp])
            if cdiff > component_tol:
                components_out_of_tolerance[idx].append(comp)
                print("   Component %s differs by %s..." % (comp, cdiff.in_units_of(unit.kilocalorie_per_mole)))
    else: print("Molecule %s in tolerance" % idx)









    



Molecule 0 has energy difference of 106293.43920107627 kcal/mol; out of tolerance.
   Component bond differs by 6412.033310480067 kcal/mol...
   Component angle differs by 99717.8988341572 kcal/mol...
   Component nb differs by 4.801346676468038 kcal/mol...
   Component torsion differs by 168.30840311546444 kcal/mol...
Molecule 1 has energy difference of 95679.2367386893 kcal/mol; out of tolerance.
   Component bond differs by 6152.619391783343 kcal/mol...
   Component angle differs by 87022.6495126883 kcal/mol...
   Component nb differs by 6.18872813276117 kcal/mol...
   Component torsion differs by 2510.1565623504143 kcal/mol...
Molecule 6 has energy difference of 109103.7025323632 kcal/mol; out of tolerance.
   Component bond differs by 6283.312741471207 kcal/mol...
   Component angle differs by 101764.95811746658 kcal/mol...
   Component nb differs by 5.8367340280150435 kcal/mol...
   Component torsion differs by 1061.2684074534207 kcal/mol...
Molecule 13 has energy difference of 168713.5347405654 kcal/mol; out of tolerance.
   Component bond differs by 11346.46862685285 kcal/mol...
   Component angle differs by 150133.51710388507 kcal/mol...
   Component nb differs by 28.83913164849839 kcal/mol...
   Component torsion differs by 7262.388141476003 kcal/mol...
Molecule 16 has energy difference of 94113.62684893404 kcal/mol; out of tolerance.
   Component bond differs by 7062.384314645492 kcal/mol...
   Component angle differs by 85152.12333947726 kcal/mol...
   Component nb differs by 10.47311518517519 kcal/mol...
   Component torsion differs by 1909.5923099964662 kcal/mol...
Molecule 18 has energy difference of 101125.11987700699 kcal/mol; out of tolerance.
   Component bond differs by 7332.200546309815 kcal/mol...
   Component angle differs by 90408.26548093543 kcal/mol...
   Component torsion differs by 3387.3339306286316 kcal/mol...
Molecule 21 has energy difference of 102482.11134842617 kcal/mol; out of tolerance.
   Component bond differs by 6206.281485606872 kcal/mol...
   Component angle differs by 94481.31219962073 kcal/mol...
   Component nb differs by 20.7554080499639 kcal/mol...
   Component torsion differs by 1815.27307124853 kcal/mol...
Molecule 24 has energy difference of 139372.5192164411 kcal/mol; out of tolerance.
   Component bond differs by 6977.512738535075 kcal/mol...
   Component angle differs by 128775.57593991711 kcal/mol...
   Component nb differs by 7.493810970794603 kcal/mol...
   Component torsion differs by 3626.9243489597625 kcal/mol...
Molecule 25 has energy difference of 104197.52325154051 kcal/mol; out of tolerance.
   Component bond differs by 5202.022579247966 kcal/mol...
   Component angle differs by 98703.02903716404 kcal/mol...
   Component nb differs by 10.80989499611291 kcal/mol...
   Component torsion differs by 303.2815301246195 kcal/mol...
Molecule 26 has energy difference of 128985.5023215403 kcal/mol; out of tolerance.
   Component bond differs by 8058.047392177491 kcal/mol...
   Component angle differs by 118258.06611091964 kcal/mol...
   Component nb differs by 27.432927722706328 kcal/mol...
   Component torsion differs by 2696.8217461658587 kcal/mol...
Molecule 27 has energy difference of 193745.07355589807 kcal/mol; out of tolerance.
   Component bond differs by 9133.698921483237 kcal/mol...
   Component angle differs by 183554.39466396792 kcal/mol...
   Component nb differs by 7.500937004411888 kcal/mol...
   Component torsion differs by 1064.4809074513248 kcal/mol...
Molecule 29 has energy difference of 100284.13877921183 kcal/mol; out of tolerance.
   Component bond differs by 7064.760487250428 kcal/mol...
   Component angle differs by 88480.7985380569 kcal/mol...
   Component nb differs by 11.008087589290806 kcal/mol...
   Component torsion differs by 4749.587841493798 kcal/mol...
Molecule 31 has energy difference of 76638.03022027477 kcal/mol; out of tolerance.
   Component bond differs by 5025.832157520824 kcal/mol...
   Component angle differs by 69040.51197598547 kcal/mol...
   Component nb differs by 5.7677205444616 kcal/mol...
   Component torsion differs by 2577.453807312932 kcal/mol...
Molecule 36 has energy difference of 184593.3287953703 kcal/mol; out of tolerance.
   Component bond differs by 13202.337190492717 kcal/mol...
   Component angle differs by 168127.8540470303 kcal/mol...
   Component nb differs by 104.93422700417634 kcal/mol...
   Component torsion differs by 3368.0717848514582 kcal/mol...
Molecule 38 has energy difference of 135749.10479260224 kcal/mol; out of tolerance.
   Component bond differs by 8895.575061168029 kcal/mol...
   Component angle differs by 122965.69526803607 kcal/mol...
   Component nb differs by 26.555116052658143 kcal/mol...
   Component torsion differs by 3914.389579450794 kcal/mol...
Molecule 39 has energy difference of 131694.57581229077 kcal/mol; out of tolerance.
   Component bond differs by 8055.868578252379 kcal/mol...
   Component angle differs by 120554.6222163715 kcal/mol...
   Component nb differs by 13.69038768233298 kcal/mol...
   Component torsion differs by 3097.7754053492417 kcal/mol...
Molecule 40 has energy difference of 142704.80944975358 kcal/mol; out of tolerance.
   Component bond differs by 6103.189510599999 kcal/mol...
   Component angle differs by 134150.00526558937 kcal/mol...
   Component nb differs by 5.815716293046828 kcal/mol...
   Component torsion differs by 2457.430389857252 kcal/mol...
Molecule 41 has energy difference of 95680.22712052822 kcal/mol; out of tolerance.
   Component bond differs by 6284.935546911199 kcal/mol...
   Component angle differs by 87945.91458062213 kcal/mol...
   Component nb differs by 6.318629534651178 kcal/mol...
   Component torsion differs by 1455.695622529545 kcal/mol...
Molecule 43 has energy difference of 121917.51000968227 kcal/mol; out of tolerance.
   Component bond differs by 4845.839621357648 kcal/mol...
   Component angle differs by 115748.22629275777 kcal/mol...
   Component nb differs by 115.1584897360007 kcal/mol...
   Component torsion differs by 1438.602585302863 kcal/mol...
Molecule 46 has energy difference of 185265.00614780217 kcal/mol; out of tolerance.
   Component bond differs by 10987.451744527232 kcal/mol...
   Component angle differs by 173225.20631228853 kcal/mol...
   Component nb differs by 48.419373685266 kcal/mol...
   Component torsion differs by 1100.7674646716816 kcal/mol...
Molecule 47 has energy difference of 141248.98335555143 kcal/mol; out of tolerance.
   Component bond differs by 8610.362032025885 kcal/mol...
   Component angle differs by 125696.34241645595 kcal/mol...
   Component torsion differs by 6943.464441625635 kcal/mol...
Molecule 48 has energy difference of 184083.94405409237 kcal/mol; out of tolerance.
   Component bond differs by 11897.791820094 kcal/mol...
   Component angle differs by 169124.10769572062 kcal/mol...
   Component nb differs by 30.040312089321578 kcal/mol...
   Component torsion differs by 3092.0848503670613 kcal/mol...
Molecule 49 has energy difference of 100332.780106156 kcal/mol; out of tolerance.
   Component bond differs by 6622.080747850134 kcal/mol...
   Component angle differs by 87446.61793293444 kcal/mol...
   Component nb differs by 28.95393097413055 kcal/mol...
   Component torsion differs by 6293.035356345558 kcal/mol...
Molecule 50 has energy difference of 101385.37380992211 kcal/mol; out of tolerance.
   Component bond differs by 5293.753270276265 kcal/mol...
   Component angle differs by 92073.86814732391 kcal/mol...
   Component torsion differs by 4021.716513399315 kcal/mol...
Molecule 51 has energy difference of 132955.88802025374 kcal/mol; out of tolerance.
   Component bond differs by 9155.509324416184 kcal/mol...
   Component angle differs by 120416.13187791112 kcal/mol...
   Component nb differs by 30.048160502298213 kcal/mol...
   Component torsion differs by 3414.2949784287034 kcal/mol...
Molecule 53 has energy difference of 189898.52992315352 kcal/mol; out of tolerance.
   Component bond differs by 12220.576205278108 kcal/mol...
   Component angle differs by 172876.79182125846 kcal/mol...
   Component nb differs by 20.538166233322887 kcal/mol...
   Component torsion differs by 4821.700062850252 kcal/mol...
Molecule 54 has energy difference of 75927.42799366123 kcal/mol; out of tolerance.
   Component bond differs by 4963.925211686718 kcal/mol...
   Component angle differs by 67959.85911756416 kcal/mol...
   Component torsion differs by 3006.7697593029193 kcal/mol...
Molecule 55 has energy difference of 131816.6668136469 kcal/mol; out of tolerance.
   Component bond differs by 8415.332650228165 kcal/mol...
   Component angle differs by 119974.28602665248 kcal/mol...
   Component nb differs by 17.34669657897822 kcal/mol...
   Component torsion differs by 3444.3948333452445 kcal/mol...
Molecule 58 has energy difference of 156109.0719242344 kcal/mol; out of tolerance.
   Component bond differs by 9374.628185170757 kcal/mol...
   Component angle differs by 140859.5619717622 kcal/mol...
   Component torsion differs by 5876.038954936471 kcal/mol...
Molecule 59 has energy difference of 124964.31194776933 kcal/mol; out of tolerance.
   Component bond differs by 6909.139831756654 kcal/mol...
   Component angle differs by 111513.86021931269 kcal/mol...
   Component nb differs by 7.138320882912456 kcal/mol...
   Component torsion differs by 6548.450217582894 kcal/mol...
Molecule 61 has energy difference of 63513.570701852106 kcal/mol; out of tolerance.
   Component bond differs by 3393.1998153215286 kcal/mol...
   Component angle differs by 58595.98988586846 kcal/mol...
   Component nb differs by 4.348228333078207 kcal/mol...
   Component torsion differs by 1528.7292289951897 kcal/mol...
Molecule 62 has energy difference of 154951.0565490271 kcal/mol; out of tolerance.
   Component bond differs by 9450.893087003233 kcal/mol...
   Component angle differs by 139588.82475575912 kcal/mol...
   Component nb differs by 5.979496221775163 kcal/mol...
   Component torsion differs by 5917.318202486525 kcal/mol...
Molecule 63 has energy difference of 161120.55861004716 kcal/mol; out of tolerance.
   Component bond differs by 9171.782627660425 kcal/mol...
   Component angle differs by 146083.24232935967 kcal/mol...
   Component nb differs by 75.15108872978625 kcal/mol...
   Component torsion differs by 5940.684741756867 kcal/mol...
Molecule 64 has energy difference of 131504.9486582722 kcal/mol; out of tolerance.
   Component bond differs by 6442.771191331472 kcal/mol...
   Component angle differs by 121169.6901996733 kcal/mol...
   Component nb differs by 7.476199095340446 kcal/mol...
   Component torsion differs by 3899.9634663627544 kcal/mol...
Molecule 66 has energy difference of 29435.77387821254 kcal/mol; out of tolerance.
   Component bond differs by 1275.4852799779069 kcal/mol...
   Component angle differs by 26368.020445951704 kcal/mol...
   Component nb differs by 7.680343890397395 kcal/mol...
   Component torsion differs by 1799.9484961733287 kcal/mol...
Molecule 67 has energy difference of 96974.88614140126 kcal/mol; out of tolerance.
   Component bond differs by 5851.7938546486985 kcal/mol...
   Component angle differs by 85100.63939555993 kcal/mol...
   Component nb differs by 5.455761427344099 kcal/mol...
   Component torsion differs by 6027.90865261996 kcal/mol...
Molecule 68 has energy difference of 91947.19203461915 kcal/mol; out of tolerance.
   Component bond differs by 5989.120223214628 kcal/mol...
   Component angle differs by 81214.11304614265 kcal/mol...
   Component nb differs by 7.265815351143429 kcal/mol...
   Component torsion differs by 4751.224580613005 kcal/mol...
Molecule 73 has energy difference of 138728.55040247942 kcal/mol; out of tolerance.
   Component bond differs by 7871.45832435145 kcal/mol...
   Component angle differs by 128062.61941622947 kcal/mol...
   Component nb differs by 44.871658042864404 kcal/mol...
   Component torsion differs by 2839.3443199413855 kcal/mol...
Molecule 77 has energy difference of 89823.62350157982 kcal/mol; out of tolerance.
   Component bond differs by 4646.181491830457 kcal/mol...
   Component angle differs by 81764.97945789881 kcal/mol...
   Component nb differs by 9.205306365138524 kcal/mol...
   Component torsion differs by 3421.6678582156956 kcal/mol...
Molecule 78 has energy difference of 111658.55277522908 kcal/mol; out of tolerance.
   Component bond differs by 6444.003523882803 kcal/mol...
   Component angle differs by 101443.32222996755 kcal/mol...
   Component torsion differs by 3774.9278044431294 kcal/mol...
Molecule 79 has energy difference of 92125.32103227604 kcal/mol; out of tolerance.
   Component bond differs by 6242.045327617625 kcal/mol...
   Component angle differs by 83484.45860753745 kcal/mol...
   Component nb differs by 4.616951965449891 kcal/mol...
   Component torsion differs by 2403.4340490864215 kcal/mol...
Molecule 80 has energy difference of 142077.57647723338 kcal/mol; out of tolerance.
   Component bond differs by 7782.768412922264 kcal/mol...
   Component angle differs by 131908.70017612196 kcal/mol...
   Component nb differs by 9.47153701948246 kcal/mol...
   Component torsion differs by 2395.579425208652 kcal/mol...
Molecule 81 has energy difference of 145342.10167107728 kcal/mol; out of tolerance.
   Component bond differs by 8815.01507944008 kcal/mol...
   Component angle differs by 131420.5754193464 kcal/mol...
   Component nb differs by 9.070681593342535 kcal/mol...
   Component torsion differs by 5115.58185388414 kcal/mol...
Molecule 84 has energy difference of 170531.49382833223 kcal/mol; out of tolerance.
   Component bond differs by 11526.788082218374 kcal/mol...
   Component angle differs by 155324.99533542633 kcal/mol...
   Component nb differs by 44.06544914358913 kcal/mol...
   Component torsion differs by 3723.7758598311425 kcal/mol...
Molecule 85 has energy difference of 99595.745192421 kcal/mol; out of tolerance.
   Component bond differs by 6815.926733630475 kcal/mol...
   Component angle differs by 91704.28881893463 kcal/mol...
   Component nb differs by 22.674808714118573 kcal/mol...
   Component torsion differs by 1098.204448570024 kcal/mol...
Molecule 86 has energy difference of 105072.74510883467 kcal/mol; out of tolerance.
   Component bond differs by 7190.020685806757 kcal/mol...
   Component angle differs by 94425.83882833114 kcal/mol...
   Component torsion differs by 3454.0375703319264 kcal/mol...
Molecule 91 has energy difference of 66481.2022434914 kcal/mol; out of tolerance.
   Component bond differs by 3048.5449471591296 kcal/mol...
   Component angle differs by 59847.21749505296 kcal/mol...
   Component torsion differs by 3587.999182872364 kcal/mol...
Molecule 92 has energy difference of 143936.81983808044 kcal/mol; out of tolerance.
   Component bond differs by 9372.539832530661 kcal/mol...
   Component angle differs by 129406.41036017948 kcal/mol...
   Component nb differs by 33.428330926912594 kcal/mol...
   Component torsion differs by 5191.297976297241 kcal/mol...
Molecule 94 has energy difference of 111227.0019555824 kcal/mol; out of tolerance.
   Component bond differs by 6633.02611955175 kcal/mol...
   Component angle differs by 102267.10062451463 kcal/mol...
   Component nb differs by 17.169144206830747 kcal/mol...
   Component torsion differs by 2344.0443557228386 kcal/mol...
Molecule 96 has energy difference of 150153.79395030643 kcal/mol; out of tolerance.
   Component bond differs by 9768.93818682752 kcal/mol...
   Component angle differs by 137394.65043767053 kcal/mol...
   Component nb differs by 90.47834339983959 kcal/mol...
   Component torsion differs by 3080.6836692082234 kcal/mol...
Molecule 100 has energy difference of 94458.03706165955 kcal/mol; out of tolerance.
   Component bond differs by 5933.4825798460615 kcal/mol...
   Component angle differs by 84645.55046528084 kcal/mol...
   Component nb differs by 264.0650630788631 kcal/mol...
   Component torsion differs by 4143.069079611506 kcal/mol...
Molecule 102 has energy difference of 162598.91902095257 kcal/mol; out of tolerance.
   Component bond differs by 9708.569319199161 kcal/mol...
   Component angle differs by 145672.45039110837 kcal/mol...
   Component torsion differs by 7221.072433377563 kcal/mol...
Molecule 103 has energy difference of 70315.78694398275 kcal/mol; out of tolerance.
   Component bond differs by 4524.351927967839 kcal/mol...
   Component angle differs by 61189.96233349832 kcal/mol...
   Component nb differs by 5.817024248739695 kcal/mol...
   Component torsion differs by 4607.289706765331 kcal/mol...
Molecule 104 has energy difference of 74701.6027068316 kcal/mol; out of tolerance.
   Component bond differs by 5172.709397114668 kcal/mol...
   Component angle differs by 67930.67695410924 kcal/mol...
   Component nb differs by 13.182247403759085 kcal/mol...
   Component torsion differs by 1611.3986030114463 kcal/mol...
Molecule 105 has energy difference of 123060.44516708473 kcal/mol; out of tolerance.
   Component bond differs by 6341.264507691294 kcal/mol...
   Component angle differs by 113068.84505173618 kcal/mol...
   Component torsion differs by 3651.8051250652775 kcal/mol...
Molecule 106 has energy difference of 138794.26438017303 kcal/mol; out of tolerance.
   Component bond differs by 9540.6804552146 kcal/mol...
   Component angle differs by 125649.42896742187 kcal/mol...
   Component nb differs by 11.11625093128975 kcal/mol...
   Component torsion differs by 3615.271208467854 kcal/mol...
Molecule 107 has energy difference of 159499.4737411816 kcal/mol; out of tolerance.
   Component bond differs by 8089.442497989041 kcal/mol...
   Component angle differs by 147268.85546555466 kcal/mol...
   Component nb differs by 12.831688868984648 kcal/mol...
   Component torsion differs by 4154.007466506894 kcal/mol...
Molecule 108 has energy difference of 88078.26282999014 kcal/mol; out of tolerance.
   Component bond differs by 6126.854649679454 kcal/mol...
   Component angle differs by 75635.78823875907 kcal/mol...
   Component nb differs by 6.070737337773595 kcal/mol...
   Component torsion differs by 6321.690678889397 kcal/mol...
Molecule 110 has energy difference of 168694.81349931308 kcal/mol; out of tolerance.
   Component bond differs by 8921.876818794028 kcal/mol...
   Component angle differs by 156489.99523417125 kcal/mol...
   Component nb differs by 9.977551841679473 kcal/mol...
   Component torsion differs by 3292.9189981894983 kcal/mol...
Molecule 111 has energy difference of 129068.88183318333 kcal/mol; out of tolerance.
   Component bond differs by 7119.051573598633 kcal/mol...
   Component angle differs by 116457.16153786867 kcal/mol...
   Component nb differs by 4.469247985438623 kcal/mol...
   Component torsion differs by 5497.137969701437 kcal/mol...
Molecule 112 has energy difference of 90560.48649082746 kcal/mol; out of tolerance.
   Component bond differs by 4214.855716657322 kcal/mol...
   Component angle differs by 85529.5962056653 kcal/mol...
   Component nb differs by 5.713826495486106 kcal/mol...
   Component torsion differs by 821.7483950003365 kcal/mol...
Molecule 118 has energy difference of 68602.6176649024 kcal/mol; out of tolerance.
   Component bond differs by 4666.799844086409 kcal/mol...
   Component angle differs by 62510.17206556658 kcal/mol...
   Component torsion differs by 1428.1973629536567 kcal/mol...
Molecule 120 has energy difference of 124409.89585324115 kcal/mol; out of tolerance.
   Component bond differs by 6563.333693391981 kcal/mol...
   Component angle differs by 111560.5151593358 kcal/mol...
   Component nb differs by 112.81005513451902 kcal/mol...
   Component torsion differs by 6398.857055647906 kcal/mol...
Molecule 122 has energy difference of 87428.76657110988 kcal/mol; out of tolerance.
   Component bond differs by 5971.033748842118 kcal/mol...
   Component angle differs by 75436.64025878538 kcal/mol...
   Component torsion differs by 6020.619759208961 kcal/mol...
Molecule 128 has energy difference of 128515.4508447879 kcal/mol; out of tolerance.
   Component bond differs by 7676.503652588685 kcal/mol...
   Component angle differs by 115088.96429975811 kcal/mol...
   Component nb differs by 38.043807954453776 kcal/mol...
   Component torsion differs by 5788.0267003955505 kcal/mol...
Molecule 130 has energy difference of 89951.31724381776 kcal/mol; out of tolerance.
   Component bond differs by 5120.836294162704 kcal/mol...
   Component angle differs by 80390.8439317265 kcal/mol...
   Component nb differs by 10.948150654326648 kcal/mol...
   Component torsion differs by 4450.58516858288 kcal/mol...
Molecule 131 has energy difference of 110077.93124468956 kcal/mol; out of tolerance.
   Component bond differs by 8857.408048521924 kcal/mol...
   Component angle differs by 95534.95294290099 kcal/mol...
   Component nb differs by 6.081406277637952 kcal/mol...
   Component torsion differs by 5691.651659544285 kcal/mol...
Molecule 133 has energy difference of 85694.12088592454 kcal/mol; out of tolerance.
   Component bond differs by 5234.644529098156 kcal/mol...
   Component angle differs by 77784.27073129932 kcal/mol...
   Component nb differs by 10.987505628559566 kcal/mol...
   Component torsion differs by 2686.1931311556173 kcal/mol...
Molecule 135 has energy difference of 144884.32260845107 kcal/mol; out of tolerance.
   Component bond differs by 8632.442012669339 kcal/mol...
   Component angle differs by 133665.64174170353 kcal/mol...
   Component nb differs by 105.7129235450165 kcal/mol...
   Component torsion differs by 2691.9517776232296 kcal/mol...
Molecule 137 has energy difference of 60960.19036539246 kcal/mol; out of tolerance.
   Component bond differs by 3128.3685625519192 kcal/mol...
   Component angle differs by 55620.85011498752 kcal/mol...
   Component torsion differs by 2214.351801415375 kcal/mol...
Molecule 138 has energy difference of 121624.04986629168 kcal/mol; out of tolerance.
   Component bond differs by 7364.789091060398 kcal/mol...
   Component angle differs by 110184.26274026945 kcal/mol...
   Component nb differs by 28.946862614223445 kcal/mol...
   Component torsion differs by 4103.944897576064 kcal/mol...
Molecule 140 has energy difference of 138238.50731100404 kcal/mol; out of tolerance.
   Component bond differs by 8815.533169784154 kcal/mol...
   Component angle differs by 127817.90769384187 kcal/mol...
   Component nb differs by 26.80389634606599 kcal/mol...
   Component torsion differs by 1631.8703437240795 kcal/mol...
Molecule 141 has energy difference of 96319.11876322686 kcal/mol; out of tolerance.
   Component bond differs by 5789.082724028902 kcal/mol...
   Component angle differs by 87729.22969326226 kcal/mol...
   Component torsion differs by 2804.1261497479977 kcal/mol...
Molecule 143 has energy difference of 94995.19397967128 kcal/mol; out of tolerance.
   Component bond differs by 5918.406888927936 kcal/mol...
   Component angle differs by 87684.47540130472 kcal/mol...
   Component nb differs by 8.24029135959047 kcal/mol...
   Component torsion differs by 1400.5519807982055 kcal/mol...
Molecule 144 has energy difference of 61662.77552234684 kcal/mol; out of tolerance.
   Component bond differs by 3031.339032730506 kcal/mol...
   Component angle differs by 54438.828912570396 kcal/mol...
   Component nb differs by 29.09672192333285 kcal/mol...
   Component torsion differs by 4221.704298969266 kcal/mol...
Molecule 146 has energy difference of 67011.10747652594 kcal/mol; out of tolerance.
   Component bond differs by 4797.830539861853 kcal/mol...
   Component angle differs by 60742.75084198892 kcal/mol...
   Component torsion differs by 1470.1261543190747 kcal/mol...
Molecule 150 has energy difference of 68022.78652428916 kcal/mol; out of tolerance.
   Component bond differs by 3864.443545538304 kcal/mol...
   Component angle differs by 61724.615935231035 kcal/mol...
   Component torsion differs by 2432.606559355703 kcal/mol...
Molecule 155 has energy difference of 68593.9248527808 kcal/mol; out of tolerance.
   Component bond differs by 3622.059045726396 kcal/mol...
   Component angle differs by 64620.360775843015 kcal/mol...
   Component torsion differs by 353.2564290875502 kcal/mol...
Molecule 157 has energy difference of 118400.84113959408 kcal/mol; out of tolerance.
   Component bond differs by 6656.427074161611 kcal/mol...
   Component angle differs by 106187.0536983934 kcal/mol...
   Component nb differs by 44.872918300687864 kcal/mol...
   Component torsion differs by 5602.233285339779 kcal/mol...
Molecule 159 has energy difference of 140416.25030316875 kcal/mol; out of tolerance.
   Component bond differs by 8674.520015903096 kcal/mol...
   Component angle differs by 127659.17243162174 kcal/mol...
   Component torsion differs by 4085.8502507538296 kcal/mol...
Molecule 160 has energy difference of 192493.6044190717 kcal/mol; out of tolerance.
   Component bond differs by 11263.796439893098 kcal/mol...
   Component angle differs by 177291.112081838 kcal/mol...
   Component nb differs by 8.071479463369181 kcal/mol...
   Component torsion differs by 3946.767376804054 kcal/mol...
Molecule 161 has energy difference of 86260.45514913746 kcal/mol; out of tolerance.
   Component bond differs by 3734.4783011162335 kcal/mol...
   Component angle differs by 80311.9945498782 kcal/mol...
   Component torsion differs by 2217.7799617574524 kcal/mol...
Molecule 164 has energy difference of 143658.69824436147 kcal/mol; out of tolerance.
   Component bond differs by 8258.531664956952 kcal/mol...
   Component angle differs by 130458.50565867398 kcal/mol...
   Component nb differs by 11.520740340324757 kcal/mol...
   Component torsion differs by 4953.181661070875 kcal/mol...
Molecule 165 has energy difference of 155165.05204465945 kcal/mol; out of tolerance.
   Component bond differs by 11036.883160930462 kcal/mol...
   Component angle differs by 134663.95353385163 kcal/mol...
   Component nb differs by 25.857394550520265 kcal/mol...
   Component torsion differs by 9490.072744427904 kcal/mol...
Molecule 167 has energy difference of 95776.600991477 kcal/mol; out of tolerance.
   Component bond differs by 6452.795478085719 kcal/mol...
   Component angle differs by 83733.8190758474 kcal/mol...
   Component nb differs by 10.118624332488992 kcal/mol...
   Component torsion differs by 5600.105061876365 kcal/mol...
Molecule 170 has energy difference of 158290.31774828772 kcal/mol; out of tolerance.
   Component bond differs by 10659.588525944984 kcal/mol...
   Component angle differs by 144377.4828588104 kcal/mol...
   Component nb differs by 321.9464376024069 kcal/mol...
   Component torsion differs by 3575.192801134763 kcal/mol...
Molecule 171 has energy difference of 177879.70264021627 kcal/mol; out of tolerance.
   Component bond differs by 9448.849866094926 kcal/mol...
   Component angle differs by 164677.2229478221 kcal/mol...
   Component nb differs by 79.76347237998492 kcal/mol...
   Component torsion differs by 3833.3932986792315 kcal/mol...
Molecule 173 has energy difference of 72347.14895820241 kcal/mol; out of tolerance.
   Component bond differs by 3477.2553399204007 kcal/mol...
   Component angle differs by 64672.45986871832 kcal/mol...
   Component torsion differs by 4199.99932815537 kcal/mol...
Molecule 174 has energy difference of 154384.71697592203 kcal/mol; out of tolerance.
   Component bond differs by 8345.326025243117 kcal/mol...
   Component angle differs by 138597.76410706367 kcal/mol...
   Component nb differs by 44.640599063595936 kcal/mol...
   Component torsion differs by 7486.26744267883 kcal/mol...
Molecule 175 has energy difference of 98210.74968279613 kcal/mol; out of tolerance.
   Component bond differs by 5798.912881301376 kcal/mol...
   Component angle differs by 89571.56811021462 kcal/mol...
   Component nb differs by 5.77338314672028 kcal/mol...
   Component torsion differs by 2846.0420744268527 kcal/mol...
Molecule 176 has energy difference of 69777.20153411917 kcal/mol; out of tolerance.
   Component bond differs by 4487.976960481222 kcal/mol...
   Component angle differs by 63693.108115445415 kcal/mol...
   Component torsion differs by 1596.0075908749868 kcal/mol...
Molecule 177 has energy difference of 112291.07429851807 kcal/mol; out of tolerance.
   Component bond differs by 5654.8369045926265 kcal/mol...
   Component angle differs by 101844.46753193285 kcal/mol...
   Component nb differs by 8.153505129906215 kcal/mol...
   Component torsion differs by 4799.923367122509 kcal/mol...
Molecule 179 has energy difference of 76863.92186866279 kcal/mol; out of tolerance.
   Component bond differs by 4888.77994776755 kcal/mol...
   Component angle differs by 69108.70379191815 kcal/mol...
   Component nb differs by 9.398005177495401 kcal/mol...
   Component torsion differs by 2875.8361341545574 kcal/mol...
Molecule 182 has energy difference of 114070.72546244126 kcal/mol; out of tolerance.
   Component bond differs by 5750.559085749846 kcal/mol...
   Component angle differs by 106885.9589250514 kcal/mol...
   Component nb differs by 11.705655862686847 kcal/mol...
   Component torsion differs by 1445.913107502714 kcal/mol...
Molecule 183 has energy difference of 159096.22041641368 kcal/mol; out of tolerance.
   Component bond differs by 8625.76543519703 kcal/mol...
   Component angle differs by 146337.55348132242 kcal/mol...
   Component nb differs by 65.5565917648483 kcal/mol...
   Component torsion differs by 4198.45809165903 kcal/mol...
Molecule 184 has energy difference of 65395.2063168758 kcal/mol; out of tolerance.
   Component bond differs by 3968.613169781227 kcal/mol...
   Component angle differs by 58303.844694383355 kcal/mol...
   Component torsion differs by 3121.723968703363 kcal/mol...
Molecule 191 has energy difference of 131433.41130037126 kcal/mol; out of tolerance.
   Component bond differs by 9297.731579404906 kcal/mol...
   Component angle differs by 116944.36355694094 kcal/mol...
   Component nb differs by 7.2831680982373745 kcal/mol...
   Component torsion differs by 5198.599332123622 kcal/mol...
Molecule 192 has energy difference of 141208.82013137624 kcal/mol; out of tolerance.
   Component bond differs by 7579.470560186584 kcal/mol...
   Component angle differs by 129137.09309992599 kcal/mol...
   Component nb differs by 47.798693961569676 kcal/mol...
   Component torsion differs by 4540.05516522524 kcal/mol...
Molecule 193 has energy difference of 148155.48329725984 kcal/mol; out of tolerance.
   Component bond differs by 7930.900973823215 kcal/mol...
   Component angle differs by 137161.46727883388 kcal/mol...
   Component nb differs by 52.610381995103275 kcal/mol...
   Component torsion differs by 3115.725426597862 kcal/mol...
Molecule 194 has energy difference of 33595.8316697951 kcal/mol; out of tolerance.
   Component bond differs by 2981.291359234867 kcal/mol...
   Component angle differs by 28214.297828629005 kcal/mol...
   Component torsion differs by 2399.9792207276846 kcal/mol...
Molecule 195 has energy difference of 135978.83520138194 kcal/mol; out of tolerance.
   Component bond differs by 8469.711324317354 kcal/mol...
   Component angle differs by 124584.03929138844 kcal/mol...
   Component nb differs by 31.14828787048245 kcal/mol...
   Component torsion differs by 2956.2328735466203 kcal/mol...
Molecule 197 has energy difference of 130744.14030256572 kcal/mol; out of tolerance.
   Component bond differs by 7684.941772844229 kcal/mol...
   Component angle differs by 117875.71377917599 kcal/mol...
   Component nb differs by 7.934436174426926 kcal/mol...
   Component torsion differs by 5191.419186719935 kcal/mol...
Molecule 199 has energy difference of 158995.46974619202 kcal/mol; out of tolerance.
   Component bond differs by 7978.4807290950075 kcal/mol...
   Component angle differs by 149346.37960470637 kcal/mol...
   Component nb differs by 15.352068207830696 kcal/mol...
   Component torsion differs by 1685.9614805984568 kcal/mol...
Molecule 204 has energy difference of 102976.59820628425 kcal/mol; out of tolerance.
   Component bond differs by 5563.505529315741 kcal/mol...
   Component angle differs by 94296.47785921158 kcal/mol...
   Component nb differs by 12.287592541113572 kcal/mol...
   Component torsion differs by 3128.902410298032 kcal/mol...
Molecule 205 has energy difference of 78324.0357947162 kcal/mol; out of tolerance.
   Component bond differs by 4852.327713905063 kcal/mol...
   Component angle differs by 69109.16426983345 kcal/mol...
   Component torsion differs by 4361.475395682364 kcal/mol...
Molecule 206 has energy difference of 179342.89479776294 kcal/mol; out of tolerance.
   Component bond differs by 8952.878602078345 kcal/mol...
   Component angle differs by 167544.42160189824 kcal/mol...
   Component nb differs by 32.49071806741646 kcal/mol...
   Component torsion differs by 2878.085311853772 kcal/mol...
Molecule 207 has energy difference of 162836.80527435045 kcal/mol; out of tolerance.
   Component bond differs by 10404.168472361682 kcal/mol...
   Component angle differs by 149970.78076183324 kcal/mol...
   Component nb differs by 40.568844991740136 kcal/mol...
   Component torsion differs by 2502.4248851472535 kcal/mol...
Molecule 208 has energy difference of 141744.0818702086 kcal/mol; out of tolerance.
   Component bond differs by 7543.642749942569 kcal/mol...
   Component angle differs by 134034.53884151584 kcal/mol...
   Component nb differs by 4.06643118439109 kcal/mol...
   Component torsion differs by 169.96670993459503 kcal/mol...
Molecule 212 has energy difference of 115411.11926385306 kcal/mol; out of tolerance.
   Component bond differs by 8079.682382058193 kcal/mol...
   Component angle differs by 103421.34299765427 kcal/mol...
   Component nb differs by 9.019423190619268 kcal/mol...
   Component torsion differs by 3919.1133073312258 kcal/mol...
Molecule 214 has energy difference of 88487.44780995276 kcal/mol; out of tolerance.
   Component bond differs by 5152.002519932311 kcal/mol...
   Component angle differs by 80489.22544486211 kcal/mol...
   Component torsion differs by 2849.3536669892255 kcal/mol...
Molecule 215 has energy difference of 125655.54491135645 kcal/mol; out of tolerance.
   Component bond differs by 6408.418765928607 kcal/mol...
   Component angle differs by 116203.9007210444 kcal/mol...
   Component nb differs by 30.01805715291898 kcal/mol...
   Component torsion differs by 3073.243481536357 kcal/mol...
Molecule 216 has energy difference of 97189.43150542647 kcal/mol; out of tolerance.
   Component bond differs by 6268.799109192673 kcal/mol...
   Component angle differs by 87723.07652771087 kcal/mol...
   Component nb differs by 21.637129663385057 kcal/mol...
   Component torsion differs by 3219.192998186298 kcal/mol...
Molecule 218 has energy difference of 94033.16070023301 kcal/mol; out of tolerance.
   Component bond differs by 5910.94324873341 kcal/mol...
   Component angle differs by 84884.23238909156 kcal/mol...
   Component nb differs by 5.470289240060771 kcal/mol...
   Component torsion differs by 3243.455351648097 kcal/mol...
Molecule 219 has energy difference of 128129.50068114606 kcal/mol; out of tolerance.
   Component bond differs by 6739.550178091242 kcal/mol...
   Component angle differs by 118771.206190331 kcal/mol...
   Component nb differs by 22.953756017979668 kcal/mol...
   Component torsion differs by 2641.6980687417868 kcal/mol...
Molecule 220 has energy difference of 96803.83012443724 kcal/mol; out of tolerance.
   Component bond differs by 6266.7309512441225 kcal/mol...
   Component angle differs by 86875.82522632246 kcal/mol...
   Component torsion differs by 3661.6739430214197 kcal/mol...
Molecule 221 has energy difference of 98112.96315693318 kcal/mol; out of tolerance.
   Component bond differs by 5526.406044597922 kcal/mol...
   Component angle differs by 89176.26170400313 kcal/mol...
   Component torsion differs by 3413.4387026040463 kcal/mol...
Molecule 222 has energy difference of 126612.23010995495 kcal/mol; out of tolerance.
   Component bond differs by 8683.854071605781 kcal/mol...
   Component angle differs by 114012.82387681895 kcal/mol...
   Component nb differs by 26.69408434744674 kcal/mol...
   Component torsion differs by 3942.246245877668 kcal/mol...
Molecule 225 has energy difference of 68705.11249948491 kcal/mol; out of tolerance.
   Component bond differs by 4365.863379315754 kcal/mol...
   Component angle differs by 59127.21334148461 kcal/mol...
   Component torsion differs by 5213.050075462715 kcal/mol...
Molecule 227 has energy difference of 89570.71012205121 kcal/mol; out of tolerance.
   Component bond differs by 5640.538939616648 kcal/mol...
   Component angle differs by 81119.04487267946 kcal/mol...
   Component nb differs by 52.28176288505281 kcal/mol...
   Component torsion differs by 2863.408072640135 kcal/mol...
Molecule 229 has energy difference of 141217.26702466817 kcal/mol; out of tolerance.
   Component bond differs by 10212.348156855987 kcal/mol...
   Component angle differs by 129222.78206939428 kcal/mol...
   Component nb differs by 23.17217287956747 kcal/mol...
   Component torsion differs by 1805.3089712974584 kcal/mol...
Molecule 231 has energy difference of 132161.27101432582 kcal/mol; out of tolerance.
   Component bond differs by 6723.326975737502 kcal/mol...
   Component angle differs by 122609.72438507911 kcal/mol...
   Component nb differs by 11.17518329554898 kcal/mol...
   Component torsion differs by 2839.394836804765 kcal/mol...
Molecule 234 has energy difference of 152993.55690556494 kcal/mol; out of tolerance.
   Component bond differs by 7781.277660483909 kcal/mol...
   Component angle differs by 141060.57236507555 kcal/mol...
   Component nb differs by 15.856467458148973 kcal/mol...
   Component torsion differs by 4167.563347463593 kcal/mol...
Molecule 238 has energy difference of 168529.2143750477 kcal/mol; out of tolerance.
   Component bond differs by 10717.632424840336 kcal/mol...
   Component angle differs by 156152.9574157029 kcal/mol...
   Component nb differs by 111.26125028365058 kcal/mol...
   Component torsion differs by 1769.885784788134 kcal/mol...
Molecule 239 has energy difference of 98907.3889449613 kcal/mol; out of tolerance.
   Component bond differs by 5054.368584434295 kcal/mol...
   Component angle differs by 89230.91598730639 kcal/mol...
   Component torsion differs by 4623.430935787968 kcal/mol...
Molecule 241 has energy difference of 117335.02844696208 kcal/mol; out of tolerance.
   Component bond differs by 6845.251277991761 kcal/mol...
   Component angle differs by 105306.70972662096 kcal/mol...
   Component nb differs by 9.543370550741242 kcal/mol...
   Component torsion differs by 5192.610812900102 kcal/mol...
Molecule 242 has energy difference of 89876.46246630605 kcal/mol; out of tolerance.
   Component bond differs by 6866.997623279947 kcal/mol...
   Component angle differs by 78582.24375603834 kcal/mol...
   Component nb differs by 49.03282585651461 kcal/mol...
   Component torsion differs by 4476.253912844294 kcal/mol...
Molecule 243 has energy difference of 155780.85383075007 kcal/mol; out of tolerance.
   Component bond differs by 8312.743531833288 kcal/mol...
   Component angle differs by 145051.2718108457 kcal/mol...
   Component nb differs by 20.111321325037423 kcal/mol...
   Component torsion differs by 2436.9498093960906 kcal/mol...
Molecule 244 has energy difference of 62971.15467527059 kcal/mol; out of tolerance.
   Component bond differs by 4193.758135403807 kcal/mol...
   Component angle differs by 56161.97847380523 kcal/mol...
   Component torsion differs by 2616.8462347789578 kcal/mol...
Molecule 247 has energy difference of 118446.90179550195 kcal/mol; out of tolerance.
   Component bond differs by 6859.293818881452 kcal/mol...
   Component angle differs by 107369.69277900014 kcal/mol...
   Component nb differs by 9.598077079861923 kcal/mol...
   Component torsion differs by 4227.5132747002135 kcal/mol...
Molecule 248 has energy difference of 79298.78097442188 kcal/mol; out of tolerance.
   Component bond differs by 5552.548873495339 kcal/mol...
   Component angle differs by 68338.93746034117 kcal/mol...
   Component nb differs by 6.3663770855011705 kcal/mol...
   Component torsion differs by 5413.661017670869 kcal/mol...
Molecule 249 has energy difference of 92044.41417477342 kcal/mol; out of tolerance.
   Component bond differs by 5705.789557228322 kcal/mol...
   Component angle differs by 83453.79510518415 kcal/mol...
   Component nb differs by 337.1339817140232 kcal/mol...
   Component torsion differs by 3221.9634940749793 kcal/mol...
Molecule 250 has energy difference of 122372.08763002044 kcal/mol; out of tolerance.
   Component bond differs by 5883.58013538892 kcal/mol...
   Component angle differs by 113106.88032720741 kcal/mol...
   Component nb differs by 8.5121374049402 kcal/mol...
   Component torsion differs by 3390.1393048290356 kcal/mol...
Molecule 251 has energy difference of 81079.68131719016 kcal/mol; out of tolerance.
   Component bond differs by 5198.404919588538 kcal/mol...
   Component angle differs by 71866.35539026956 kcal/mol...
   Component nb differs by 6.744148657448641 kcal/mol...
   Component torsion differs by 4021.6651559895085 kcal/mol...
Molecule 253 has energy difference of 165403.1866304752 kcal/mol; out of tolerance.
   Component bond differs by 8816.11760883621 kcal/mol...
   Component angle differs by 151769.39943418183 kcal/mol...
   Component nb differs by 46.83847733813985 kcal/mol...
   Component torsion differs by 4864.508064795279 kcal/mol...
Molecule 256 has energy difference of 43969.13150900563 kcal/mol; out of tolerance.
   Component bond differs by 3446.972144203193 kcal/mol...
   Component angle differs by 38733.50652002285 kcal/mol...
   Component torsion differs by 1791.4271194733647 kcal/mol...
Molecule 258 has energy difference of 147110.98032543086 kcal/mol; out of tolerance.
   Component bond differs by 8582.33905372761 kcal/mol...
   Component angle differs by 135186.77032562395 kcal/mol...
   Component nb differs by 13.790280110470055 kcal/mol...
   Component torsion differs by 3355.6612261898035 kcal/mol...
Molecule 260 has energy difference of 93252.76256170752 kcal/mol; out of tolerance.
   Component bond differs by 5707.959949304392 kcal/mol...
   Component angle differs by 82706.89600069179 kcal/mol...
   Component nb differs by 16.403331686539154 kcal/mol...
   Component torsion differs by 4854.30994339787 kcal/mol...
Molecule 262 has energy difference of 117131.21560962261 kcal/mol; out of tolerance.
   Component bond differs by 6751.426558139944 kcal/mol...
   Component angle differs by 105726.74469956748 kcal/mol...
   Component nb differs by 12.515427110322216 kcal/mol...
   Component torsion differs by 4665.559779025487 kcal/mol...
Molecule 263 has energy difference of 135761.0840571982 kcal/mol; out of tolerance.
   Component bond differs by 8835.710095291955 kcal/mol...
   Component angle differs by 120557.08377112183 kcal/mol...
   Component nb differs by 16.343264727167547 kcal/mol...
   Component torsion differs by 6384.633455511574 kcal/mol...
Molecule 265 has energy difference of 127180.01965884338 kcal/mol; out of tolerance.
   Component bond differs by 7724.346216781742 kcal/mol...
   Component angle differs by 116608.49350653766 kcal/mol...
   Component nb differs by 33.92048984702944 kcal/mol...
   Component torsion differs by 2881.1004253710007 kcal/mol...
Molecule 268 has energy difference of 116625.55367660825 kcal/mol; out of tolerance.
   Component bond differs by 7468.271999082669 kcal/mol...
   Component angle differs by 106164.2875401055 kcal/mol...
   Component nb differs by 40.59663504475757 kcal/mol...
   Component torsion differs by 3033.5907724648205 kcal/mol...
Molecule 269 has energy difference of 151367.8228523801 kcal/mol; out of tolerance.
   Component bond differs by 9412.83563253323 kcal/mol...
   Component angle differs by 135991.09349982187 kcal/mol...
   Component nb differs by 34.17482732181866 kcal/mol...
   Component torsion differs by 5998.068547346831 kcal/mol...
Molecule 270 has energy difference of 78728.33784930327 kcal/mol; out of tolerance.
   Component bond differs by 4786.362063078433 kcal/mol...
   Component angle differs by 69963.50772719635 kcal/mol...
   Component nb differs by 6.48303247215193 kcal/mol...
   Component torsion differs by 3984.9510915006326 kcal/mol...
Molecule 271 has energy difference of 151281.96858064845 kcal/mol; out of tolerance.
   Component bond differs by 8152.211024076933 kcal/mol...
   Component angle differs by 138860.04451240768 kcal/mol...
   Component nb differs by 23.910255290364425 kcal/mol...
   Component torsion differs by 4293.623299454185 kcal/mol...
Molecule 272 has energy difference of 138676.18836156288 kcal/mol; out of tolerance.
   Component bond differs by 7622.057672642376 kcal/mol...
   Component angle differs by 128434.02134264975 kcal/mol...
   Component nb differs by 42.29041166567574 kcal/mol...
   Component torsion differs by 2662.399757936407 kcal/mol...
Molecule 273 has energy difference of 77800.46835034249 kcal/mol; out of tolerance.
   Component bond differs by 4511.663003506193 kcal/mol...
   Component angle differs by 70570.38987375404 kcal/mol...
   Component torsion differs by 2721.7178885544945 kcal/mol...
Molecule 274 has energy difference of 139726.46021507608 kcal/mol; out of tolerance.
   Component bond differs by 7989.664261904422 kcal/mol...
   Component angle differs by 127332.44648893662 kcal/mol...
   Component nb differs by 18.023200828172854 kcal/mol...
   Component torsion differs by 4422.372665063205 kcal/mol...
Molecule 278 has energy difference of 129475.48295988374 kcal/mol; out of tolerance.
   Component bond differs by 7762.928498442276 kcal/mol...
   Component angle differs by 117814.95926782784 kcal/mol...
   Component nb differs by 16.016114056405893 kcal/mol...
   Component torsion differs by 3913.611307670057 kcal/mol...
Molecule 279 has energy difference of 132839.88616636666 kcal/mol; out of tolerance.
   Component bond differs by 8761.682600835378 kcal/mol...
   Component angle differs by 123043.6318902856 kcal/mol...
   Component nb differs by 24.638054645398885 kcal/mol...
   Component torsion differs by 1059.2097298911162 kcal/mol...
Molecule 280 has energy difference of 171323.78976234785 kcal/mol; out of tolerance.
   Component bond differs by 9567.174858685452 kcal/mol...
   Component angle differs by 156399.7865663316 kcal/mol...
   Component nb differs by 11.237789002505885 kcal/mol...
   Component torsion differs by 5368.066126333298 kcal/mol...
Molecule 281 has energy difference of 144284.56723930634 kcal/mol; out of tolerance.
   Component bond differs by 7157.028082551528 kcal/mol...
   Component angle differs by 136949.93314943064 kcal/mol...
   Component nb differs by 50.11325698590027 kcal/mol...
   Component torsion differs by 227.71926431006614 kcal/mol...
Molecule 286 has energy difference of 152129.7914728008 kcal/mol; out of tolerance.
   Component bond differs by 9958.465677419996 kcal/mol...
   Component angle differs by 138023.77762847103 kcal/mol...
   Component nb differs by 10.481594388367531 kcal/mol...
   Component torsion differs by 4158.029761298171 kcal/mol...
Molecule 287 has energy difference of 99813.83034132984 kcal/mol; out of tolerance.
   Component bond differs by 7045.295476575089 kcal/mol...
   Component angle differs by 87217.3215063083 kcal/mol...
   Component torsion differs by 5550.189131995754 kcal/mol...
Molecule 288 has energy difference of 130231.81683786007 kcal/mol; out of tolerance.
   Component bond differs by 6457.738816641284 kcal/mol...
   Component angle differs by 120637.199972069 kcal/mol...
   Component nb differs by 17.46984888217581 kcal/mol...
   Component torsion differs by 3154.347898031953 kcal/mol...
Molecule 289 has energy difference of 171159.04702050696 kcal/mol; out of tolerance.
   Component bond differs by 10858.327615515695 kcal/mol...
   Component angle differs by 154193.0522011882 kcal/mol...
   Component nb differs by 25.394143614515183 kcal/mol...
   Component torsion differs by 6133.061347417586 kcal/mol...
Molecule 291 has energy difference of 97954.4647810648 kcal/mol; out of tolerance.
   Component bond differs by 5472.549609885349 kcal/mol...
   Component angle differs by 87896.32604713038 kcal/mol...
   Component nb differs by 10.786190965379882 kcal/mol...
   Component torsion differs by 4596.37531501445 kcal/mol...
Molecule 294 has energy difference of 110694.79470952429 kcal/mol; out of tolerance.
   Component bond differs by 7353.891868930788 kcal/mol...
   Component angle differs by 101126.47799385195 kcal/mol...
   Component nb differs by 58.639741340974176 kcal/mol...
   Component torsion differs by 2273.0645880825336 kcal/mol...
Molecule 295 has energy difference of 101761.4655565737 kcal/mol; out of tolerance.
   Component bond differs by 4716.3890548977415 kcal/mol...
   Component angle differs by 93452.1526332348 kcal/mol...
   Component nb differs by 10.251464974948519 kcal/mol...
   Component torsion differs by 3603.1753334160917 kcal/mol...
Molecule 296 has energy difference of 88528.69168742794 kcal/mol; out of tolerance.
   Component bond differs by 6734.249678687226 kcal/mol...
   Component angle differs by 79115.70525574523 kcal/mol...
   Component nb differs by 11.53969785279981 kcal/mol...
   Component torsion differs by 2690.2764508482996 kcal/mol...
Molecule 297 has energy difference of 75633.38816970334 kcal/mol; out of tolerance.
   Component bond differs by 4643.572628792038 kcal/mol...
   Component angle differs by 66331.14395903052 kcal/mol...
   Component torsion differs by 4658.811892316578 kcal/mol...
Molecule 298 has energy difference of 114497.18125035473 kcal/mol; out of tolerance.
   Component bond differs by 8159.091321829984 kcal/mol...
   Component angle differs by 100075.63739030214 kcal/mol...
   Component nb differs by 9.666606276945165 kcal/mol...
   Component torsion differs by 6272.119144499566 kcal/mol...
Molecule 299 has energy difference of 184648.83361664953 kcal/mol; out of tolerance.
   Component bond differs by 12786.922336220438 kcal/mol...
   Component angle differs by 170870.02438028684 kcal/mol...
   Component nb differs by 30.15068671158305 kcal/mol...
   Component torsion differs by 1022.0375868538624 kcal/mol...
Molecule 304 has energy difference of 56149.319512350994 kcal/mol; out of tolerance.
   Component bond differs by 3464.7773494929284 kcal/mol...
   Component angle differs by 52592.864384722925 kcal/mol...
   Component torsion differs by 92.28251813279854 kcal/mol...
Molecule 306 has energy difference of 103921.49582607989 kcal/mol; out of tolerance.
   Component bond differs by 5865.2335930035415 kcal/mol...
   Component angle differs by 95034.1392879658 kcal/mol...
   Component nb differs by 10.381358550725054 kcal/mol...
   Component torsion differs by 3032.504303661278 kcal/mol...
Molecule 310 has energy difference of 88179.37772086533 kcal/mol; out of tolerance.
   Component bond differs by 5888.16644571189 kcal/mol...
   Component angle differs by 79192.25302340295 kcal/mol...
   Component torsion differs by 3099.9666183450413 kcal/mol...
Molecule 311 has energy difference of 140233.33134610677 kcal/mol; out of tolerance.
   Component bond differs by 8931.804773721295 kcal/mol...
   Component angle differs by 129974.99644470209 kcal/mol...
   Component nb differs by 11.012047517400712 kcal/mol...
   Component torsion differs by 1337.5421752007894 kcal/mol...
Molecule 312 has energy difference of 82428.00899610712 kcal/mol; out of tolerance.
   Component bond differs by 4750.880227270674 kcal/mol...
   Component angle differs by 75250.18128547691 kcal/mol...
   Component torsion differs by 2430.876743887804 kcal/mol...
Molecule 314 has energy difference of 148528.98446027245 kcal/mol; out of tolerance.
   Component bond differs by 9080.556660962868 kcal/mol...
   Component angle differs by 136809.20233911046 kcal/mol...
   Component nb differs by 14.171518296625965 kcal/mol...
   Component torsion differs by 2653.3969784957444 kcal/mol...
Molecule 315 has energy difference of 129087.76031382549 kcal/mol; out of tolerance.
   Component bond differs by 7330.341973831625 kcal/mol...
   Component angle differs by 117628.9847469379 kcal/mol...
   Component nb differs by 161.57098545008407 kcal/mol...
   Component torsion differs by 4290.004578506041 kcal/mol...
Molecule 317 has energy difference of 60158.451198448725 kcal/mol; out of tolerance.
   Component bond differs by 4211.329155397266 kcal/mol...
   Component angle differs by 55883.65103701417 kcal/mol...
   Component torsion differs by 63.95857512838548 kcal/mol...
Molecule 320 has energy difference of 68717.97874155814 kcal/mol; out of tolerance.
   Component bond differs by 4991.010473320403 kcal/mol...
   Component angle differs by 57749.64499945899 kcal/mol...
   Component torsion differs by 5975.913487768693 kcal/mol...
Molecule 323 has energy difference of 163356.26501154495 kcal/mol; out of tolerance.
   Component bond differs by 11204.65791568713 kcal/mol...
   Component angle differs by 147112.42567229955 kcal/mol...
   Component nb differs by 20.213574473639508 kcal/mol...
   Component torsion differs by 5059.394998031935 kcal/mol...
Molecule 324 has energy difference of 140337.3043352808 kcal/mol; out of tolerance.
   Component bond differs by 8852.95628615636 kcal/mol...
   Component angle differs by 126961.40016932246 kcal/mol...
   Component nb differs by 68.07685601380152 kcal/mol...
   Component torsion differs by 4591.024735815733 kcal/mol...
Molecule 325 has energy difference of 166054.76186615523 kcal/mol; out of tolerance.
   Component bond differs by 10394.05736819475 kcal/mol...
   Component angle differs by 150219.87047322566 kcal/mol...
   Component nb differs by 20.431314467626173 kcal/mol...
   Component torsion differs by 5461.265339202454 kcal/mol...
Molecule 326 has energy difference of 123412.41264098953 kcal/mol; out of tolerance.
   Component bond differs by 5695.099465497605 kcal/mol...
   Component angle differs by 116154.18865087368 kcal/mol...
   Component nb differs by 10.781379752082584 kcal/mol...
   Component torsion differs by 1573.905904370334 kcal/mol...
Molecule 327 has energy difference of 127463.28927261174 kcal/mol; out of tolerance.
   Component bond differs by 6721.85461916384 kcal/mol...
   Component angle differs by 117197.70564383769 kcal/mol...
   Component nb differs by 8.491819579458697 kcal/mol...
   Component torsion differs by 3552.2208291896677 kcal/mol...
Molecule 329 has energy difference of 126519.21644057494 kcal/mol; out of tolerance.
   Component bond differs by 7698.474394277095 kcal/mol...
   Component angle differs by 116004.04390193327 kcal/mol...
   Component nb differs by 106.51516609770829 kcal/mol...
   Component torsion differs by 2923.213310462294 kcal/mol...
Molecule 330 has energy difference of 152271.5337404015 kcal/mol; out of tolerance.
   Component bond differs by 6972.613365059388 kcal/mol...
   Component angle differs by 140649.96539349196 kcal/mol...
   Component nb differs by 33.07668728559613 kcal/mol...
   Component torsion differs by 4682.031669135737 kcal/mol...
Molecule 333 has energy difference of 154920.088453424 kcal/mol; out of tolerance.
   Component bond differs by 9004.075113150793 kcal/mol...
   Component angle differs by 139801.57970661935 kcal/mol...
   Component nb differs by 30.795612351513746 kcal/mol...
   Component torsion differs by 6145.229246005358 kcal/mol...
Molecule 334 has energy difference of 79974.50527817717 kcal/mol; out of tolerance.
   Component bond differs by 4776.978362464997 kcal/mol...
   Component angle differs by 73987.47231350112 kcal/mol...
   Component nb differs by 9.58565855673295 kcal/mol...
   Component torsion differs by 1219.640260767783 kcal/mol...
Molecule 336 has energy difference of 107809.08363955597 kcal/mol; out of tolerance.
   Component bond differs by 6023.856482953144 kcal/mol...
   Component angle differs by 97118.29271704868 kcal/mol...
   Component nb differs by 4.531430686868211 kcal/mol...
   Component torsion differs by 4671.465870241012 kcal/mol...
Molecule 340 has energy difference of 85164.32240602767 kcal/mol; out of tolerance.
   Component bond differs by 5357.589463712675 kcal/mol...
   Component angle differs by 78852.81811041219 kcal/mol...
   Component nb differs by 8.511809673632216 kcal/mol...
   Component torsion differs by 962.4266415764396 kcal/mol...
Molecule 343 has energy difference of 106394.21043941143 kcal/mol; out of tolerance.
   Component bond differs by 4262.738438332274 kcal/mol...
   Component angle differs by 101341.45175534255 kcal/mol...
   Component nb differs by 9.979044253456504 kcal/mol...
   Component torsion differs by 799.9992899900564 kcal/mol...
Molecule 344 has energy difference of 97874.83383150985 kcal/mol; out of tolerance.
   Component bond differs by 5811.748061612695 kcal/mol...
   Component angle differs by 87895.62391376086 kcal/mol...
   Component torsion differs by 4169.821118794999 kcal/mol...
Molecule 346 has energy difference of 62896.82744042887 kcal/mol; out of tolerance.
   Component bond differs by 4235.395341207013 kcal/mol...
   Component angle differs by 54660.36551649189 kcal/mol...
   Component torsion differs by 3999.9796597509917 kcal/mol...
Molecule 347 has energy difference of 94445.58857298158 kcal/mol; out of tolerance.
   Component bond differs by 5495.370287378322 kcal/mol...
   Component angle differs by 84732.64020734037 kcal/mol...
   Component nb differs by 4.112531443478801 kcal/mol...
   Component torsion differs by 4221.690609706363 kcal/mol...
Molecule 348 has energy difference of 120401.90106696048 kcal/mol; out of tolerance.
   Component bond differs by 5596.583269285812 kcal/mol...
   Component angle differs by 111260.10212032132 kcal/mol...
   Component nb differs by 84.82329180490896 kcal/mol...
   Component torsion differs by 3630.0389691582595 kcal/mol...
Molecule 349 has energy difference of 178685.50756541023 kcal/mol; out of tolerance.
   Component bond differs by 12043.760632296895 kcal/mol...
   Component angle differs by 162076.84527953737 kcal/mol...
   Component nb differs by 43.98069259589884 kcal/mol...
   Component torsion differs by 4608.882346171842 kcal/mol...
Molecule 350 has energy difference of 137352.02648416863 kcal/mol; out of tolerance.
   Component bond differs by 9445.586474379445 kcal/mol...
   Component angle differs by 123942.3690636244 kcal/mol...
   Component nb differs by 18.11768378860574 kcal/mol...
   Component torsion differs by 3982.1886299534026 kcal/mol...
Molecule 354 has energy difference of 111515.3049696379 kcal/mol; out of tolerance.
   Component bond differs by 6889.355161568652 kcal/mol...
   Component angle differs by 100999.06743720325 kcal/mol...
   Component nb differs by 5.770408565551306 kcal/mol...
   Component torsion differs by 3632.6527794315484 kcal/mol...
Molecule 357 has energy difference of 142116.82418467308 kcal/mol; out of tolerance.
   Component bond differs by 7289.122995902469 kcal/mol...
   Component angle differs by 132920.1961336136 kcal/mol...
   Component nb differs by 37.79610301975624 kcal/mol...
   Component torsion differs by 1945.3011581767876 kcal/mol...
Molecule 360 has energy difference of 150072.804364945 kcal/mol; out of tolerance.
   Component bond differs by 8617.295197924775 kcal/mol...
   Component angle differs by 135162.74248951869 kcal/mol...
   Component nb differs by 12.974664675701394 kcal/mol...
   Component torsion differs by 6305.741342177288 kcal/mol...
Molecule 364 has energy difference of 92566.57915203682 kcal/mol; out of tolerance.
   Component bond differs by 4236.8431172695455 kcal/mol...
   Component angle differs by 86986.56079081357 kcal/mol...
   Component nb differs by 8.223114775853139 kcal/mol...
   Component torsion differs by 1351.3983587295545 kcal/mol...
Molecule 365 has energy difference of 104338.31784878652 kcal/mol; out of tolerance.
   Component bond differs by 5466.563308787389 kcal/mol...
   Component angle differs by 96616.94127343204 kcal/mol...
   Component nb differs by 8.07697464343452 kcal/mol...
   Component torsion differs by 2262.890241210517 kcal/mol...
Molecule 366 has energy difference of 128288.23064543589 kcal/mol; out of tolerance.
   Component bond differs by 7979.602503219005 kcal/mol...
   Component angle differs by 118564.354781359 kcal/mol...
   Component nb differs by 19.325651520906263 kcal/mol...
   Component torsion differs by 1763.59901237881 kcal/mol...
Molecule 368 has energy difference of 165787.3416976851 kcal/mol; out of tolerance.
   Component bond differs by 8212.16084173138 kcal/mol...
   Component angle differs by 156632.44406069705 kcal/mol...
   Component nb differs by 68.32920671288217 kcal/mol...
   Component torsion differs by 1011.0660019695526 kcal/mol...
Molecule 370 has energy difference of 70783.99712658941 kcal/mol; out of tolerance.
   Component bond differs by 4234.586552031768 kcal/mol...
   Component angle differs by 63370.600549479546 kcal/mol...
   Component nb differs by 6.1522433971959565 kcal/mol...
   Component torsion differs by 3184.962268475298 kcal/mol...
Molecule 374 has energy difference of 81051.9710186206 kcal/mol; out of tolerance.
   Component bond differs by 3729.164435296805 kcal/mol...
   Component angle differs by 76529.86163767414 kcal/mol...
   Component nb differs by 7.054681185562371 kcal/mol...
   Component torsion differs by 799.999626835195 kcal/mol...
Molecule 375 has energy difference of 55825.952161217865 kcal/mol; out of tolerance.
   Component bond differs by 4682.382514970822 kcal/mol...
   Component angle differs by 47980.905628772074 kcal/mol...
   Component torsion differs by 3163.3129711419883 kcal/mol...
Molecule 377 has energy difference of 132299.8646850984 kcal/mol; out of tolerance.
   Component bond differs by 9652.160338690966 kcal/mol...
   Component angle differs by 113479.19690215227 kcal/mol...
   Component nb differs by 46.4975775570413 kcal/mol...
   Component torsion differs by 9215.005021812201 kcal/mol...
Molecule 378 has energy difference of 119434.05032701064 kcal/mol; out of tolerance.
   Component bond differs by 9410.378951107812 kcal/mol...
   Component angle differs by 105549.29930164372 kcal/mol...
   Component nb differs by 49.16267917640363 kcal/mol...
   Component torsion differs by 4523.534753435512 kcal/mol...
Molecule 380 has energy difference of 92568.13299397133 kcal/mol; out of tolerance.
   Component bond differs by 6919.732716419233 kcal/mol...
   Component angle differs by 79451.2137189238 kcal/mol...
   Component torsion differs by 6198.139801781536 kcal/mol...
Molecule 381 has energy difference of 84813.53576827934 kcal/mol; out of tolerance.
   Component bond differs by 6364.052885186904 kcal/mol...
   Component angle differs by 74761.84373824521 kcal/mol...
   Component torsion differs by 3686.931937645119 kcal/mol...
Molecule 382 has energy difference of 123428.29003298166 kcal/mol; out of tolerance.
   Component bond differs by 5823.834152459303 kcal/mol...
   Component angle differs by 113113.99453286077 kcal/mol...
   Component nb differs by 21.340489711605464 kcal/mol...
   Component torsion differs by 4511.801837373206 kcal/mol...
Molecule 383 has energy difference of 80785.56697644551 kcal/mol; out of tolerance.
   Component bond differs by 4804.621962643565 kcal/mol...
   Component angle differs by 74308.88066683753 kcal/mol...
   Component torsion differs by 1674.089350744152 kcal/mol...
Molecule 384 has energy difference of 39076.77647590605 kcal/mol; out of tolerance.
   Component bond differs by 3202.717267317175 kcal/mol...
   Component angle differs by 35125.83792847196 kcal/mol...
   Component torsion differs by 751.4875227224011 kcal/mol...
Molecule 385 has energy difference of 96624.67589228495 kcal/mol; out of tolerance.
   Component bond differs by 7192.042406419429 kcal/mol...
   Component angle differs by 85713.0288770715 kcal/mol...
   Component torsion differs by 3719.5577245643494 kcal/mol...
Molecule 386 has energy difference of 128054.02128406517 kcal/mol; out of tolerance.
   Component bond differs by 6718.851243169798 kcal/mol...
   Component angle differs by 118995.48504280385 kcal/mol...
   Component nb differs by 16.431756641420062 kcal/mol...
   Component torsion differs by 2356.1167547329796 kcal/mol...
Molecule 387 has energy difference of 115964.18879319214 kcal/mol; out of tolerance.
   Component bond differs by 7104.077132295849 kcal/mol...
   Component angle differs by 104881.43274705457 kcal/mol...
   Component nb differs by 11.285872334317203 kcal/mol...
   Component torsion differs by 3989.964786176049 kcal/mol...
Molecule 390 has energy difference of 114097.01543814118 kcal/mol; out of tolerance.
   Component bond differs by 5924.807906811094 kcal/mol...
   Component angle differs by 107452.94040468446 kcal/mol...
   Component nb differs by 11.717566766072665 kcal/mol...
   Component torsion differs by 730.9846934117035 kcal/mol...
Molecule 392 has energy difference of 115061.7302183652 kcal/mol; out of tolerance.
   Component bond differs by 7575.358227996861 kcal/mol...
   Component angle differs by 105078.58457199213 kcal/mol...
   Component nb differs by 29.957635246818484 kcal/mol...
   Component torsion differs by 2437.745053623044 kcal/mol...
Molecule 393 has energy difference of 62937.469823566884 kcal/mol; out of tolerance.
   Component bond differs by 4244.9706755744255 kcal/mol...
   Component angle differs by 55479.09878049789 kcal/mol...
   Component nb differs by 4.228048460670905 kcal/mol...
   Component torsion differs by 3217.6284159552592 kcal/mol...
Molecule 394 has energy difference of 81508.62394395206 kcal/mol; out of tolerance.
   Component bond differs by 4624.89031646177 kcal/mol...
   Component angle differs by 72686.7028049713 kcal/mol...
   Component torsion differs by 4199.953054476534 kcal/mol...
Molecule 396 has energy difference of 129836.51680741897 kcal/mol; out of tolerance.
   Component bond differs by 8569.667531910465 kcal/mol...
   Component angle differs by 118691.8353672437 kcal/mol...
   Component nb differs by 132.73560628179789 kcal/mol...
   Component torsion differs by 2707.749514546606 kcal/mol...
Molecule 399 has energy difference of 108587.24609367405 kcal/mol; out of tolerance.
   Component bond differs by 4936.293354377647 kcal/mol...
   Component angle differs by 102203.95411026855 kcal/mol...
   Component nb differs by 25.000725058208452 kcal/mol...
   Component torsion differs by 1471.9993540860783 kcal/mol...
Molecule 400 has energy difference of 138869.22561604122 kcal/mol; out of tolerance.
   Component bond differs by 8584.067932027945 kcal/mol...
   Component angle differs by 125902.16917675718 kcal/mol...
   Component nb differs by 18.39890713172554 kcal/mol...
   Component torsion differs by 4401.387414387813 kcal/mol...
Molecule 402 has energy difference of 128651.4802443293 kcal/mol; out of tolerance.
   Component bond differs by 7899.251208020656 kcal/mol...
   Component angle differs by 115900.60998207988 kcal/mol...
   Component nb differs by 11.952662596518007 kcal/mol...
   Component torsion differs by 4863.571716825284 kcal/mol...
Molecule 403 has energy difference of 94026.0028272883 kcal/mol; out of tolerance.
   Component bond differs by 5169.873476914007 kcal/mol...
   Component angle differs by 83265.7107973903 kcal/mol...
   Component torsion differs by 5587.992575185425 kcal/mol...
Molecule 404 has energy difference of 126899.08572225455 kcal/mol; out of tolerance.
   Component bond differs by 6403.124792947291 kcal/mol...
   Component angle differs by 116272.4989565806 kcal/mol...
   Component nb differs by 4.797535981449606 kcal/mol...
   Component torsion differs by 4228.259508708131 kcal/mol...
Molecule 405 has energy difference of 107022.99274657166 kcal/mol; out of tolerance.
   Component bond differs by 7511.462032489317 kcal/mol...
   Component angle differs by 96705.82514125014 kcal/mol...
   Component nb differs by 9.234414194344835 kcal/mol...
   Component torsion differs by 2814.939987026544 kcal/mol...
Molecule 406 has energy difference of 108930.89853615176 kcal/mol; out of tolerance.
   Component bond differs by 7147.460794249503 kcal/mol...
   Component angle differs by 98628.76332663781 kcal/mol...
   Component nb differs by 14.148568616302539 kcal/mol...
   Component torsion differs by 3168.822983880751 kcal/mol...
Molecule 408 has energy difference of 133535.81377775685 kcal/mol; out of tolerance.
   Component bond differs by 7484.714185321298 kcal/mol...
   Component angle differs by 122521.25804569782 kcal/mol...
   Component nb differs by 13.711772337468776 kcal/mol...
   Component torsion differs by 3543.5533190751926 kcal/mol...
Molecule 411 has energy difference of 57955.354844108944 kcal/mol; out of tolerance.
   Component bond differs by 3321.7056257109152 kcal/mol...
   Component angle differs by 53238.11544837412 kcal/mol...
   Component nb differs by 4.432646872389871 kcal/mol...
   Component torsion differs by 1399.9664168962977 kcal/mol...
Molecule 412 has energy difference of 100665.11307171176 kcal/mol; out of tolerance.
   Component bond differs by 8008.097616810054 kcal/mol...
   Component angle differs by 90136.21082200564 kcal/mol...
   Component nb differs by 28.83248393533211 kcal/mol...
   Component torsion differs by 2549.63711683139 kcal/mol...
Molecule 413 has energy difference of 59478.857035893714 kcal/mol; out of tolerance.
   Component bond differs by 4275.9722768494885 kcal/mol...
   Component angle differs by 53279.51634255165 kcal/mol...
   Component nb differs by 10.212674532965098 kcal/mol...
   Component torsion differs by 1933.5810910255448 kcal/mol...
Molecule 414 has energy difference of 146560.83497591532 kcal/mol; out of tolerance.
   Component bond differs by 8460.042032959442 kcal/mol...
   Component angle differs by 135275.80352970058 kcal/mol...
   Component nb differs by 28.1108499620278 kcal/mol...
   Component torsion differs by 2853.1002632172767 kcal/mol...
Molecule 417 has energy difference of 100082.06566676732 kcal/mol; out of tolerance.
   Component bond differs by 5850.777616193661 kcal/mol...
   Component angle differs by 89908.20577989832 kcal/mol...
   Component nb differs by 25.591351524910444 kcal/mol...
   Component torsion differs by 4348.673622200263 kcal/mol...
Molecule 419 has energy difference of 118188.03625287527 kcal/mol; out of tolerance.
   Component bond differs by 6690.7962123057505 kcal/mol...
   Component angle differs by 107395.06672130302 kcal/mol...
   Component nb differs by 19.48476745503706 kcal/mol...
   Component torsion differs by 4121.6580867215325 kcal/mol...
Molecule 420 has energy difference of 143106.46776212033 kcal/mol; out of tolerance.
   Component bond differs by 9271.833915260275 kcal/mol...
   Component angle differs by 128885.26544806143 kcal/mol...
   Component nb differs by 28.649624172263778 kcal/mol...
   Component torsion differs by 4978.018022970881 kcal/mol...
Molecule 421 has energy difference of 157658.11128814024 kcal/mol; out of tolerance.
   Component bond differs by 8596.01340337653 kcal/mol...
   Component angle differs by 146277.67825928482 kcal/mol...
   Component nb differs by 21.847417284676137 kcal/mol...
   Component torsion differs by 2806.267042763558 kcal/mol...
Molecule 424 has energy difference of 107360.55941561518 kcal/mol; out of tolerance.
   Component bond differs by 5188.840610185421 kcal/mol...
   Component angle differs by 99740.43000009004 kcal/mol...
   Component nb differs by 12.16494135736105 kcal/mol...
   Component torsion differs by 2443.453746697068 kcal/mol...
Molecule 426 has energy difference of 84034.37054687194 kcal/mol; out of tolerance.
   Component bond differs by 6124.074869650668 kcal/mol...
   Component angle differs by 73645.13625225796 kcal/mol...
   Component nb differs by 9.779430386177452 kcal/mol...
   Component torsion differs by 4274.938855349486 kcal/mol...
Molecule 428 has energy difference of 149781.5498211891 kcal/mol; out of tolerance.
   Component bond differs by 7844.084072167021 kcal/mol...
   Component angle differs by 137911.36202993902 kcal/mol...
   Component nb differs by 9.385622548944053 kcal/mol...
   Component torsion differs by 4035.489341632064 kcal/mol...
Molecule 430 has energy difference of 72555.87849894284 kcal/mol; out of tolerance.
   Component bond differs by 5370.495112125632 kcal/mol...
   Component angle differs by 63770.26065315501 kcal/mol...
   Component nb differs by 6.538508133600354 kcal/mol...
   Component torsion differs by 3421.6612417957786 kcal/mol...
Molecule 431 has energy difference of 177634.82921116875 kcal/mol; out of tolerance.
   Component bond differs by 9861.958447833704 kcal/mol...
   Component angle differs by 159695.1159532599 kcal/mol...
   Component nb differs by 7.329199855516392 kcal/mol...
   Component torsion differs by 8085.084009930665 kcal/mol...
Molecule 432 has energy difference of 110531.90336321216 kcal/mol; out of tolerance.
   Component bond differs by 7654.484764714912 kcal/mol...
   Component angle differs by 96522.53132867478 kcal/mol...
   Component nb differs by 61.09267467773807 kcal/mol...
   Component torsion differs by 6415.979944500187 kcal/mol...
Molecule 433 has energy difference of 90670.96384546728 kcal/mol; out of tolerance.
   Component bond differs by 5879.853945516552 kcal/mol...
   Component angle differs by 80408.53743751164 kcal/mol...
   Component nb differs by 5.420209353202323 kcal/mol...
   Component torsion differs by 4387.992671792281 kcal/mol...
Molecule 437 has energy difference of 91146.63294939852 kcal/mol; out of tolerance.
   Component bond differs by 4929.477454815236 kcal/mol...
   Component angle differs by 82814.61597645456 kcal/mol...
   Component nb differs by 7.209803613454 kcal/mol...
   Component torsion differs by 3409.7493217421998 kcal/mol...
Molecule 439 has energy difference of 185502.37522966097 kcal/mol; out of tolerance.
   Component bond differs by 9516.37583087953 kcal/mol...
   Component angle differs by 170291.0166614731 kcal/mol...
   Component nb differs by 16.68875116566242 kcal/mol...
   Component torsion differs by 5711.671488473995 kcal/mol...
Molecule 440 has energy difference of 93946.73338951402 kcal/mol; out of tolerance.
   Component bond differs by 5963.219397871122 kcal/mol...
   Component angle differs by 85993.34499374159 kcal/mol...
   Component nb differs by 9.05529030453131 kcal/mol...
   Component torsion differs by 1999.224288205836 kcal/mol...
Molecule 441 has energy difference of 187177.4782736839 kcal/mol; out of tolerance.
   Component bond differs by 11751.687597631451 kcal/mol...
   Component angle differs by 168779.14209006217 kcal/mol...
   Component nb differs by 284.8299276241929 kcal/mol...
   Component torsion differs by 6931.478513614422 kcal/mol...
Molecule 442 has energy difference of 151092.2386566592 kcal/mol; out of tolerance.
   Component bond differs by 9023.397900121006 kcal/mol...
   Component angle differs by 138411.51640679874 kcal/mol...
   Component nb differs by 15.254066896322632 kcal/mol...
   Component torsion differs by 3672.578416635778 kcal/mol...
Molecule 445 has energy difference of 76063.86353245284 kcal/mol; out of tolerance.
   Component bond differs by 4682.336308923512 kcal/mol...
   Component angle differs by 70179.88017981418 kcal/mol...
   Component nb differs by 11.305863289211151 kcal/mol...
   Component torsion differs by 1212.9529070043438 kcal/mol...
Molecule 448 has energy difference of 107222.34498461618 kcal/mol; out of tolerance.
   Component bond differs by 6785.263485385967 kcal/mol...
   Component angle differs by 98201.16610501982 kcal/mol...
   Component nb differs by 13.659698017623084 kcal/mol...
   Component torsion differs by 2249.57509222804 kcal/mol...
Molecule 449 has energy difference of 100722.22463083937 kcal/mol; out of tolerance.
   Component bond differs by 6149.800501602543 kcal/mol...
   Component angle differs by 92776.11402373224 kcal/mol...
   Component nb differs by 10.552364734680927 kcal/mol...
   Component torsion differs by 1806.8624702392735 kcal/mol...
Molecule 450 has energy difference of 95540.33270138934 kcal/mol; out of tolerance.
   Component bond differs by 6407.328932469141 kcal/mol...
   Component angle differs by 82643.20783224185 kcal/mol...
   Component nb differs by 9.74920379631291 kcal/mol...
   Component torsion differs by 6499.545140474651 kcal/mol...
Molecule 451 has energy difference of 140116.0840046783 kcal/mol; out of tolerance.
   Component bond differs by 8508.247905650249 kcal/mol...
   Component angle differs by 125914.76657141105 kcal/mol...
   Component nb differs by 11.445477476524395 kcal/mol...
   Component torsion differs by 5704.515005093563 kcal/mol...
Molecule 454 has energy difference of 190194.82209923066 kcal/mol; out of tolerance.
   Component bond differs by 11298.468631747342 kcal/mol...
   Component angle differs by 177238.60383855688 kcal/mol...
   Component nb differs by 40.561737356469436 kcal/mol...
   Component torsion differs by 1698.3113662829169 kcal/mol...
Molecule 455 has energy difference of 82817.24533385907 kcal/mol; out of tolerance.
   Component bond differs by 5212.726884751528 kcal/mol...
   Component angle differs by 74365.34443123886 kcal/mol...
   Component nb differs by 4.239554310442789 kcal/mol...
   Component torsion differs by 3243.4135721791235 kcal/mol...
Molecule 457 has energy difference of 55254.5272987536 kcal/mol; out of tolerance.
   Component bond differs by 4143.991505878858 kcal/mol...
   Component angle differs by 45321.651085141464 kcal/mol...
   Component torsion differs by 5787.986235929819 kcal/mol...
Molecule 458 has energy difference of 164331.87700682975 kcal/mol; out of tolerance.
   Component bond differs by 11387.338730125546 kcal/mol...
   Component angle differs by 147560.10744339856 kcal/mol...
   Component nb differs by 36.71045016661441 kcal/mol...
   Component torsion differs by 5421.141283472268 kcal/mol...
Molecule 460 has energy difference of 128729.6664263573 kcal/mol; out of tolerance.
   Component bond differs by 7906.683680172734 kcal/mol...
   Component angle differs by 115737.34441432435 kcal/mol...
   Component nb differs by 5.550842652672563 kcal/mol...
   Component torsion differs by 5091.189174512893 kcal/mol...
Molecule 461 has energy difference of 56828.53191430098 kcal/mol; out of tolerance.
   Component bond differs by 3406.527163265417 kcal/mol...
   Component angle differs by 50225.925027391975 kcal/mol...
   Component torsion differs by 3199.9891521401687 kcal/mol...
Molecule 462 has energy difference of 126925.99434652507 kcal/mol; out of tolerance.
   Component bond differs by 7585.60182705516 kcal/mol...
   Component angle differs by 115641.01568827737 kcal/mol...
   Component nb differs by 16.92201519049582 kcal/mol...
   Component torsion differs by 3716.298846383032 kcal/mol...
Molecule 463 has energy difference of 187542.91188442725 kcal/mol; out of tolerance.
   Component bond differs by 11043.640915979095 kcal/mol...
   Component angle differs by 170907.71703299947 kcal/mol...
   Component nb differs by 10.582247721461925 kcal/mol...
   Component torsion differs by 5602.136183170149 kcal/mol...
Molecule 464 has energy difference of 82852.54043556159 kcal/mol; out of tolerance.
   Component bond differs by 4868.07112655003 kcal/mol...
   Component angle differs by 76749.75045173758 kcal/mol...
   Component torsion differs by 1238.6527648929957 kcal/mol...
Molecule 465 has energy difference of 154309.2252397305 kcal/mol; out of tolerance.
   Component bond differs by 8870.493486363644 kcal/mol...
   Component angle differs by 140024.77749269502 kcal/mol...
   Component nb differs by 13.05018945243123 kcal/mol...
   Component torsion differs by 5427.004450124296 kcal/mol...
Molecule 466 has energy difference of 123230.06113479218 kcal/mol; out of tolerance.
   Component bond differs by 7752.558229093398 kcal/mol...
   Component angle differs by 108309.07624312317 kcal/mol...
   Component torsion differs by 7167.677127934033 kcal/mol...
Molecule 467 has energy difference of 70961.04547769995 kcal/mol; out of tolerance.
   Component bond differs by 5073.649100351415 kcal/mol...
   Component angle differs by 63627.23852184137 kcal/mol...
   Component nb differs by 7.141164203998694 kcal/mol...
   Component torsion differs by 2267.2990197111426 kcal/mol...
Molecule 468 has energy difference of 60495.85754300665 kcal/mol; out of tolerance.
   Component bond differs by 4217.967087161908 kcal/mol...
   Component angle differs by 53062.590135063234 kcal/mol...
   Component torsion differs by 3214.0434905907805 kcal/mol...
Molecule 469 has energy difference of 69799.9751889278 kcal/mol; out of tolerance.
   Component bond differs by 4424.054655993986 kcal/mol...
   Component angle differs by 63391.39602568384 kcal/mol...
   Component nb differs by 12.42138824003408 kcal/mol...
   Component torsion differs by 1996.945895490014 kcal/mol...
Molecule 474 has energy difference of 75127.79869124059 kcal/mol; out of tolerance.
   Component bond differs by 5195.401253886904 kcal/mol...
   Component angle differs by 65925.57518409782 kcal/mol...
   Component nb differs by 13.813741219814185 kcal/mol...
   Component torsion differs by 4020.6359944756805 kcal/mol...
Molecule 480 has energy difference of 63584.299816047765 kcal/mol; out of tolerance.
   Component bond differs by 3960.549479952561 kcal/mol...
   Component angle differs by 56423.060507029164 kcal/mol...
   Component torsion differs by 3199.9123046050545 kcal/mol...
Molecule 481 has energy difference of 68685.81880407473 kcal/mol; out of tolerance.
   Component bond differs by 4230.253275836345 kcal/mol...
   Component angle differs by 61254.80666483041 kcal/mol...
   Component torsion differs by 3199.974231245229 kcal/mol...
Molecule 484 has energy difference of 118538.63201751691 kcal/mol; out of tolerance.
   Component bond differs by 5786.839019811497 kcal/mol...
   Component angle differs by 110563.61453856173 kcal/mol...
   Component nb differs by 4.885156663138171 kcal/mol...
   Component torsion differs by 2193.0636158068173 kcal/mol...
Molecule 485 has energy difference of 59270.20546755339 kcal/mol; out of tolerance.
   Component bond differs by 3408.213614625833 kcal/mol...
   Component angle differs by 51967.525604124625 kcal/mol...
   Component nb differs by 10.217568521082319 kcal/mol...
   Component torsion differs by 3904.6838173240094 kcal/mol...
Molecule 487 has energy difference of 58530.68117620057 kcal/mol; out of tolerance.
   Component bond differs by 3699.062646699917 kcal/mol...
   Component angle differs by 52230.77268144423 kcal/mol...
   Component torsion differs by 2599.9783050461015 kcal/mol...
Molecule 489 has energy difference of 171407.73718763917 kcal/mol; out of tolerance.
   Component bond differs by 10895.492671699632 kcal/mol...
   Component angle differs by 154193.75625177883 kcal/mol...
   Component nb differs by 30.479446509452533 kcal/mol...
   Component torsion differs by 6348.967710670179 kcal/mol...
Molecule 492 has energy difference of 163108.78910095987 kcal/mol; out of tolerance.
   Component bond differs by 8797.14364236021 kcal/mol...
   Component angle differs by 151428.45532431724 kcal/mol...
   Component nb differs by 31.358553045861573 kcal/mol...
   Component torsion differs by 2914.5486873282744 kcal/mol...
Molecule 493 has energy difference of 70037.12839795093 kcal/mol; out of tolerance.
   Component bond differs by 4069.0444852902265 kcal/mol...
   Component angle differs by 65243.72232990054 kcal/mol...
   Component nb differs by 4.101233430068353 kcal/mol...
   Component torsion differs by 728.4628161902224 kcal/mol...
Molecule 496 has energy difference of 52367.57676586826 kcal/mol; out of tolerance.
   Component bond differs by 4345.014968867133 kcal/mol...
   Component angle differs by 45865.722333338264 kcal/mol...
   Component torsion differs by 2158.9572958794097 kcal/mol...
Molecule 497 has energy difference of 163213.75835603967 kcal/mol; out of tolerance.
   Component bond differs by 9182.914925077335 kcal/mol...
   Component angle differs by 148942.70326758455 kcal/mol...
   Component nb differs by 9.608455516195365 kcal/mol...
   Component torsion differs by 5097.748618894006 kcal/mol...
Molecule 498 has energy difference of 148352.36261728944 kcal/mol; out of tolerance.
   Component bond differs by 7933.01611375004 kcal/mol...
   Component angle differs by 137929.3479691158 kcal/mol...
   Component nb differs by 17.53817411011667 kcal/mol...
   Component torsion differs by 2507.536708533753 kcal/mol...
Molecule 499 has energy difference of 62654.698814480784 kcal/mol; out of tolerance.
   Component bond differs by 4285.0653098515795 kcal/mol...
   Component angle differs by 55181.333263754204 kcal/mol...
   Component nb differs by 5.236379803521471 kcal/mol...
   Component torsion differs by 3193.5366206785143 kcal/mol...
Molecule 505 has energy difference of 125105.61094498697 kcal/mol; out of tolerance.
   Component bond differs by 6351.250700442315 kcal/mol...
   Component angle differs by 116755.88701930082 kcal/mol...
   Component nb differs by 9.044377954224297 kcal/mol...
   Component torsion differs by 2007.5176031980636 kcal/mol...
Molecule 506 has energy difference of 132874.91169972 kcal/mol; out of tolerance.
   Component bond differs by 8441.635765975358 kcal/mol...
   Component angle differs by 120266.28711592402 kcal/mol...
   Component nb differs by 8.014698936699656 kcal/mol...
   Component torsion differs by 4175.003516757285 kcal/mol...
Molecule 507 has energy difference of 113159.10623003168 kcal/mol; out of tolerance.
   Component bond differs by 7476.294188682905 kcal/mol...
   Component angle differs by 102713.59409591963 kcal/mol...
   Component nb differs by 22.951498744117032 kcal/mol...
   Component torsion differs by 2992.169444173271 kcal/mol...
Molecule 509 has energy difference of 67107.0619155607 kcal/mol; out of tolerance.
   Component bond differs by 4353.592316360224 kcal/mol...
   Component angle differs by 60717.7452916541 kcal/mol...
   Component torsion differs by 2037.0416150733981 kcal/mol...
Molecule 510 has energy difference of 120691.60113750842 kcal/mol; out of tolerance.
   Component bond differs by 6809.5461668330945 kcal/mol...
   Component angle differs by 109082.79979299537 kcal/mol...
   Component nb differs by 22.4114893179927 kcal/mol...
   Component torsion differs by 4821.6666669979595 kcal/mol...
Molecule 512 has energy difference of 148206.54368017652 kcal/mol; out of tolerance.
   Component bond differs by 9154.355846703535 kcal/mol...
   Component angle differs by 132110.46161932556 kcal/mol...
   Component nb differs by 7.664804475338746 kcal/mol...
   Component torsion differs by 6949.391018622744 kcal/mol...
Molecule 513 has energy difference of 136893.21195992146 kcal/mol; out of tolerance.
   Component bond differs by 7204.392436304209 kcal/mol...
   Component angle differs by 124168.50635982772 kcal/mol...
   Component nb differs by 9.38982978534616 kcal/mol...
   Component torsion differs by 5529.70299357487 kcal/mol...
Molecule 514 has energy difference of 110974.3227059406 kcal/mol; out of tolerance.
   Component bond differs by 6731.429569626276 kcal/mol...
   Component angle differs by 100064.49973064165 kcal/mol...
   Component nb differs by 11.094465314518304 kcal/mol...
   Component torsion differs by 4189.487870987189 kcal/mol...
Molecule 515 has energy difference of 69282.98764029113 kcal/mol; out of tolerance.
   Component bond differs by 4671.958227598303 kcal/mol...
   Component angle differs by 61714.11169709956 kcal/mol...
   Component torsion differs by 2899.4196318247496 kcal/mol...
Molecule 520 has energy difference of 148578.05378899138 kcal/mol; out of tolerance.
   Component bond differs by 11191.630279962788 kcal/mol...
   Component angle differs by 131899.11480449638 kcal/mol...
   Component nb differs by 9.902838260191634 kcal/mol...
   Component torsion differs by 5497.211542792442 kcal/mol...
Molecule 522 has energy difference of 115186.5247039683 kcal/mol; out of tolerance.
   Component bond differs by 5037.35122862858 kcal/mol...
   Component angle differs by 109397.42995143053 kcal/mol...
   Component nb differs by 10.817325482324287 kcal/mol...
   Component torsion differs by 762.5608493915134 kcal/mol...
Molecule 530 has energy difference of 153085.85042128587 kcal/mol; out of tolerance.
   Component bond differs by 9635.435869408597 kcal/mol...
   Component angle differs by 135371.40101102908 kcal/mol...
   Component nb differs by 6.91324108249616 kcal/mol...
   Component torsion differs by 8085.926781930721 kcal/mol...
Molecule 531 has energy difference of 94583.73832775137 kcal/mol; out of tolerance.
   Component bond differs by 6740.941610461135 kcal/mol...
   Component angle differs by 81359.60045864321 kcal/mol...
   Component nb differs by 9.842943820529158 kcal/mol...
   Component torsion differs by 6493.039202467567 kcal/mol...
Molecule 532 has energy difference of 151583.8114533537 kcal/mol; out of tolerance.
   Component bond differs by 9030.772238048103 kcal/mol...
   Component angle differs by 135206.769173885 kcal/mol...
   Component nb differs by 19.11248399105217 kcal/mol...
   Component torsion differs by 7365.382525411664 kcal/mol...
Molecule 533 has energy difference of 186496.75578547723 kcal/mol; out of tolerance.
   Component bond differs by 9034.069065510797 kcal/mol...
   Component angle differs by 174846.38738679735 kcal/mol...
   Component nb differs by 74.46161066951606 kcal/mol...
   Component torsion differs by 2690.760943838639 kcal/mol...
Molecule 536 has energy difference of 67776.91665612502 kcal/mol; out of tolerance.
   Component bond differs by 3627.830952810267 kcal/mol...
   Component angle differs by 60951.09657555704 kcal/mol...
   Component torsion differs by 3199.9721138694626 kcal/mol...
Molecule 540 has energy difference of 157008.97372686942 kcal/mol; out of tolerance.
   Component bond differs by 11515.295464961606 kcal/mol...
   Component angle differs by 133700.75627243277 kcal/mol...
   Component nb differs by 26.73873315127077 kcal/mol...
   Component torsion differs by 11819.660722626344 kcal/mol...
Molecule 542 has energy difference of 35678.6094334759 kcal/mol; out of tolerance.
   Component bond differs by 3377.1955951154673 kcal/mol...
   Component angle differs by 29101.326793314496 kcal/mol...
   Component torsion differs by 3199.9740704524097 kcal/mol...
Molecule 547 has energy difference of 199679.511641197 kcal/mol; out of tolerance.
   Component bond differs by 14529.451359248222 kcal/mol...
   Component angle differs by 181918.35942542538 kcal/mol...
   Component nb differs by 113.52442237878962 kcal/mol...
   Component torsion differs by 3345.2252789021436 kcal/mol...
Molecule 548 has energy difference of 97215.05446556759 kcal/mol; out of tolerance.
   Component bond differs by 6597.459248597035 kcal/mol...
   Component angle differs by 85406.65155714408 kcal/mol...
   Component nb differs by 7.8453096551711 kcal/mol...
   Component torsion differs by 5218.788969481643 kcal/mol...
Molecule 551 has energy difference of 136393.862337352 kcal/mol; out of tolerance.
   Component bond differs by 8827.442328024012 kcal/mol...
   Component angle differs by 125924.03418437655 kcal/mol...
   Component nb differs by 29.92420639294496 kcal/mol...
   Component torsion differs by 1672.310031344421 kcal/mol...
Molecule 552 has energy difference of 77229.28018788045 kcal/mol; out of tolerance.
   Component bond differs by 5193.21471914896 kcal/mol...
   Component angle differs by 68050.05315555622 kcal/mol...
   Component nb differs by 13.977815754668399 kcal/mol...
   Component torsion differs by 3999.9901289299387 kcal/mol...
Molecule 553 has energy difference of 117021.32296547916 kcal/mol; out of tolerance.
   Component bond differs by 6135.345866193807 kcal/mol...
   Component angle differs by 107543.64181918243 kcal/mol...
   Component nb differs by 12.217175006306725 kcal/mol...
   Component torsion differs by 3354.5524551092194 kcal/mol...
Molecule 555 has energy difference of 49137.66923946934 kcal/mol; out of tolerance.
   Component bond differs by 2747.086535239267 kcal/mol...
   Component angle differs by 45393.84334446686 kcal/mol...
   Component torsion differs by 999.9957130600079 kcal/mol...
Molecule 558 has energy difference of 89774.31412027671 kcal/mol; out of tolerance.
   Component bond differs by 5117.463084453138 kcal/mol...
   Component angle differs by 81044.43136718443 kcal/mol...
   Component nb differs by 5.285491059191832 kcal/mol...
   Component torsion differs by 3617.705159698339 kcal/mol...
Molecule 562 has energy difference of 92867.07019277052 kcal/mol; out of tolerance.
   Component bond differs by 7002.989312109851 kcal/mol...
   Component angle differs by 81944.0767770472 kcal/mol...
   Component torsion differs by 3921.657808247492 kcal/mol...
Molecule 563 has energy difference of 60852.34664999262 kcal/mol; out of tolerance.
   Component bond differs by 4137.010168431235 kcal/mol...
   Component angle differs by 55169.30047193309 kcal/mol...
   Component nb differs by 4.14438963879645 kcal/mol...
   Component torsion differs by 1550.180399267096 kcal/mol...
Molecule 567 has energy difference of 69529.32365565833 kcal/mol; out of tolerance.
   Component bond differs by 4661.485076268207 kcal/mol...
   Component angle differs by 61016.990448915596 kcal/mol...
   Component torsion differs by 3851.5598411758147 kcal/mol...
Molecule 568 has energy difference of 105429.57935011626 kcal/mol; out of tolerance.
   Component bond differs by 5512.03921829645 kcal/mol...
   Component angle differs by 96480.31465234699 kcal/mol...
   Component nb differs by 11.72110576203316 kcal/mol...
   Component torsion differs by 3448.9465852348367 kcal/mol...
Molecule 569 has energy difference of 153922.76955721912 kcal/mol; out of tolerance.
   Component bond differs by 9194.533789540557 kcal/mol...
   Component angle differs by 142354.96942468442 kcal/mol...
   Component nb differs by 43.40070840042194 kcal/mol...
   Component torsion differs by 2416.667051394589 kcal/mol...
Molecule 571 has energy difference of 125045.72859637105 kcal/mol; out of tolerance.
   Component bond differs by 8102.637881948439 kcal/mol...
   Component angle differs by 112121.36933548792 kcal/mol...
   Component nb differs by 10.765349736863328 kcal/mol...
   Component torsion differs by 4832.486728671549 kcal/mol...
Molecule 573 has energy difference of 124896.28002327743 kcal/mol; out of tolerance.
   Component bond differs by 6049.267013670274 kcal/mol...
   Component angle differs by 116346.61872694494 kcal/mol...
   Component nb differs by 8.120023018961584 kcal/mol...
   Component torsion differs by 2508.5143056811658 kcal/mol...
Molecule 579 has energy difference of 104687.79414250374 kcal/mol; out of tolerance.
   Component bond differs by 6830.694981808129 kcal/mol...
   Component angle differs by 96218.57470997276 kcal/mol...
   Component nb differs by 16.645987065020712 kcal/mol...
   Component torsion differs by 1655.1704377878868 kcal/mol...
Molecule 580 has energy difference of 147939.72990941603 kcal/mol; out of tolerance.
   Component bond differs by 8682.895062493066 kcal/mol...
   Component angle differs by 137150.27950536826 kcal/mol...
   Component nb differs by 49.81736205281582 kcal/mol...
   Component torsion differs by 2156.372703607536 kcal/mol...
Molecule 584 has energy difference of 167085.8123469601 kcal/mol; out of tolerance.
   Component bond differs by 9429.445297200831 kcal/mol...
   Component angle differs by 153750.2937629228 kcal/mol...
   Component nb differs by 88.61587518686552 kcal/mol...
   Component torsion differs by 3994.689162023313 kcal/mol...
Molecule 586 has energy difference of 75844.66879400323 kcal/mol; out of tolerance.
   Component bond differs by 4451.018136766883 kcal/mol...
   Component angle differs by 68201.54748147156 kcal/mol...
   Component nb differs by 7.834029141642963 kcal/mol...
   Component torsion differs by 3199.937204906427 kcal/mol...
Molecule 587 has energy difference of 62199.1095217669 kcal/mol; out of tolerance.
   Component bond differs by 3770.940772572646 kcal/mol...
   Component angle differs by 56744.37069558237 kcal/mol...
   Component torsion differs by 1682.7415122327152 kcal/mol...
Molecule 591 has energy difference of 165507.96852339548 kcal/mol; out of tolerance.
   Component bond differs by 10417.523846728789 kcal/mol...
   Component angle differs by 151917.99897776832 kcal/mol...
   Component nb differs by 26.303281094614213 kcal/mol...
   Component torsion differs by 3198.7489799929754 kcal/mol...
Molecule 595 has energy difference of 149006.4267870513 kcal/mol; out of tolerance.
   Component bond differs by 8227.40178749765 kcal/mol...
   Component angle differs by 135964.11020218593 kcal/mol...
   Component nb differs by 10.596799533316748 kcal/mol...
   Component torsion differs by 4825.511596901034 kcal/mol...
Molecule 600 has energy difference of 113722.44537746777 kcal/mol; out of tolerance.
   Component bond differs by 7632.8251685732275 kcal/mol...
   Component angle differs by 100301.53915535378 kcal/mol...
   Component nb differs by 5.390186201551315 kcal/mol...
   Component torsion differs by 5793.471239742326 kcal/mol...
Molecule 601 has energy difference of 192724.20666392444 kcal/mol; out of tolerance.
   Component bond differs by 13642.976372223815 kcal/mol...
   Component angle differs by 168733.24741606036 kcal/mol...
   Component nb differs by 44.42899516550374 kcal/mol...
   Component torsion differs by 10392.411870805772 kcal/mol...
Molecule 603 has energy difference of 106367.65017764618 kcal/mol; out of tolerance.
   Component bond differs by 6963.747460394287 kcal/mol...
   Component angle differs by 94148.40884696165 kcal/mol...
   Component torsion differs by 5254.289700396799 kcal/mol...
Molecule 604 has energy difference of 111587.82519948865 kcal/mol; out of tolerance.
   Component bond differs by 5981.445924565567 kcal/mol...
   Component angle differs by 102550.78434644241 kcal/mol...
   Component nb differs by 5.601439927169223 kcal/mol...
   Component torsion differs by 3061.196368407849 kcal/mol...
Molecule 606 has energy difference of 139829.84406473546 kcal/mol; out of tolerance.
   Component bond differs by 6781.751031245498 kcal/mol...
   Component angle differs by 130855.90543091713 kcal/mol...
   Component nb differs by 10.584749679219629 kcal/mol...
   Component torsion differs by 2202.7723522520264 kcal/mol...
Molecule 608 has energy difference of 99346.52657653899 kcal/mol; out of tolerance.
   Component bond differs by 5399.904137040691 kcal/mol...
   Component angle differs by 89952.32857155195 kcal/mol...
   Component nb differs by 6.982926965956122 kcal/mol...
   Component torsion differs by 4001.2767949123063 kcal/mol...
Molecule 610 has energy difference of 163388.97682112028 kcal/mol; out of tolerance.
   Component bond differs by 10897.925966032773 kcal/mol...
   Component angle differs by 144178.9369934328 kcal/mol...
   Component nb differs by 16.74493436804505 kcal/mol...
   Component torsion differs by 8328.858796022732 kcal/mol...
Molecule 615 has energy difference of 184745.2965240688 kcal/mol; out of tolerance.
   Component bond differs by 10886.060250848856 kcal/mol...
   Component angle differs by 168909.98249986453 kcal/mol...
   Component nb differs by 34.44754759784309 kcal/mol...
   Component torsion differs by 4983.701320953286 kcal/mol...
Molecule 616 has energy difference of 62902.23934681995 kcal/mol; out of tolerance.
   Component bond differs by 4765.910494115069 kcal/mol...
   Component angle differs by 55772.59967728722 kcal/mol...
   Component torsion differs by 2365.2124718507353 kcal/mol...
Molecule 617 has energy difference of 57870.420552008276 kcal/mol; out of tolerance.
   Component bond differs by 3636.009368217753 kcal/mol...
   Component angle differs by 50239.29073002859 kcal/mol...
   Component nb differs by 4.86892458355203 kcal/mol...
   Component torsion differs by 3999.9893783454822 kcal/mol...
Molecule 619 has energy difference of 35957.18488117235 kcal/mol; out of tolerance.
   Component bond differs by 2840.67014824021 kcal/mol...
   Component angle differs by 30726.75775215455 kcal/mol...
   Component nb differs by 4.107879776878205 kcal/mol...
   Component torsion differs by 2393.8648605544595 kcal/mol...
Molecule 621 has energy difference of 144321.2763473187 kcal/mol; out of tolerance.
   Component bond differs by 10249.508413081687 kcal/mol...
   Component angle differs by 131913.43005736574 kcal/mol...
   Component nb differs by 107.96559085560828 kcal/mol...
   Component torsion differs by 2266.3034677268333 kcal/mol...
Molecule 622 has energy difference of 104066.3109256452 kcal/mol; out of tolerance.
   Component bond differs by 5107.869242432954 kcal/mol...
   Component angle differs by 94750.25500266104 kcal/mol...
   Component nb differs by 13.490893277879096 kcal/mol...
   Component torsion differs by 4221.677573829085 kcal/mol...
Molecule 623 has energy difference of 103030.24061835448 kcal/mol; out of tolerance.
   Component bond differs by 5565.908227347127 kcal/mol...
   Component angle differs by 92556.17737410548 kcal/mol...
   Component torsion differs by 4909.684117458878 kcal/mol...
Molecule 624 has energy difference of 133084.90232001556 kcal/mol; out of tolerance.
   Component bond differs by 6963.326794256112 kcal/mol...
   Component angle differs by 120513.57512589502 kcal/mol...
   Component nb differs by 9.199705258336284 kcal/mol...
   Component torsion differs by 5617.2001051228035 kcal/mol...
Molecule 625 has energy difference of 90574.54567171793 kcal/mol; out of tolerance.
   Component bond differs by 4202.477207977377 kcal/mol...
   Component angle differs by 84994.73398730156 kcal/mol...
   Component nb differs by 5.744459045833226 kcal/mol...
   Component torsion differs by 1383.07893548482 kcal/mol...
Molecule 626 has energy difference of 49160.155335957505 kcal/mol; out of tolerance.
   Component bond differs by 4115.103343331052 kcal/mol...
   Component angle differs by 44280.72564409741 kcal/mol...
   Component torsion differs by 767.1151961861751 kcal/mol...
Molecule 627 has energy difference of 90114.34868782529 kcal/mol; out of tolerance.
   Component bond differs by 5124.936940600595 kcal/mol...
   Component angle differs by 83409.63644035491 kcal/mol...
   Component nb differs by 20.215242561842235 kcal/mol...
   Component torsion differs by 1599.9905494316404 kcal/mol...
Molecule 628 has energy difference of 50903.21182770338 kcal/mol; out of tolerance.
   Component bond differs by 3389.3233037656437 kcal/mol...
   Component angle differs by 44520.2024723358 kcal/mol...
   Component nb differs by 6.279897666949916 kcal/mol...
   Component torsion differs by 2999.9659492688893 kcal/mol...
Molecule 629 has energy difference of 79133.04218055618 kcal/mol; out of tolerance.
   Component bond differs by 4753.765862841851 kcal/mol...
   Component angle differs by 70706.89855967308 kcal/mol...
   Component torsion differs by 3672.452223069477 kcal/mol...
Molecule 631 has energy difference of 81200.04796404748 kcal/mol; out of tolerance.
   Component bond differs by 3788.1485679000925 kcal/mol...
   Component angle differs by 77265.58083555714 kcal/mol...
   Component nb differs by 231.22427485354453 kcal/mol...
   Component torsion differs by 377.54283544380314 kcal/mol...
Molecule 632 has energy difference of 77483.36120960464 kcal/mol; out of tolerance.
   Component bond differs by 4506.453420265363 kcal/mol...
   Component angle differs by 69754.5492009975 kcal/mol...
   Component torsion differs by 3221.8482582903957 kcal/mol...
Molecule 635 has energy difference of 170830.05502702636 kcal/mol; out of tolerance.
   Component bond differs by 10924.418092101927 kcal/mol...
   Component angle differs by 155900.1783862061 kcal/mol...
   Component nb differs by 75.02120445060291 kcal/mol...
   Component torsion differs by 4080.479753168936 kcal/mol...
Molecule 636 has energy difference of 123601.97096578922 kcal/mol; out of tolerance.
   Component bond differs by 7099.873880801726 kcal/mol...
   Component angle differs by 111604.33180268796 kcal/mol...
   Component torsion differs by 4896.707859688143 kcal/mol...
Molecule 637 has energy difference of 110888.45565464265 kcal/mol; out of tolerance.
   Component bond differs by 8217.273010991457 kcal/mol...
   Component angle differs by 97105.13258872317 kcal/mol...
   Component nb differs by 9.951725120070899 kcal/mol...
   Component torsion differs by 5576.001780048088 kcal/mol...
Molecule 638 has energy difference of 123630.7770963828 kcal/mol; out of tolerance.
   Component bond differs by 7953.522160482649 kcal/mol...
   Component angle differs by 112074.29730891573 kcal/mol...
   Component nb differs by 13.15799253792154 kcal/mol...
   Component torsion differs by 3616.1156195223375 kcal/mol...
Molecule 641 has energy difference of 55224.216421286845 kcal/mol; out of tolerance.
   Component bond differs by 3731.95965870746 kcal/mol...
   Component angle differs by 48091.16077202629 kcal/mol...
   Component torsion differs by 3399.9672879468626 kcal/mol...
Molecule 642 has energy difference of 106447.7526986733 kcal/mol; out of tolerance.
   Component bond differs by 7392.917870208709 kcal/mol...
   Component angle differs by 93200.154988627 kcal/mol...
   Component torsion differs by 5853.607135182135 kcal/mol...
Molecule 644 has energy difference of 137933.01707030312 kcal/mol; out of tolerance.
   Component bond differs by 8545.230425444232 kcal/mol...
   Component angle differs by 127119.65992815889 kcal/mol...
   Component nb differs by 17.560359835890246 kcal/mol...
   Component torsion differs by 2285.687076535921 kcal/mol...
Molecule 646 has energy difference of 68173.06261098398 kcal/mol; out of tolerance.
   Component bond differs by 4638.9788540026875 kcal/mol...
   Component angle differs by 61097.93618592465 kcal/mol...
   Component torsion differs by 2439.228546787585 kcal/mol...
Molecule 649 has energy difference of 137557.3263091289 kcal/mol; out of tolerance.
   Component bond differs by 9889.220230523784 kcal/mol...
   Component angle differs by 122250.07664091453 kcal/mol...
   Component nb differs by 9.38776433836675 kcal/mol...
   Component torsion differs by 5427.417202028986 kcal/mol...
Molecule 650 has energy difference of 92234.21251065364 kcal/mol; out of tolerance.
   Component bond differs by 5163.494062470549 kcal/mol...
   Component angle differs by 84915.24213948134 kcal/mol...
   Component nb differs by 11.216365047406216 kcal/mol...
   Component torsion differs by 2166.6926737491694 kcal/mol...
Molecule 651 has energy difference of 110096.27677504071 kcal/mol; out of tolerance.
   Component bond differs by 7639.995419066498 kcal/mol...
   Component angle differs by 98710.12611787538 kcal/mol...
   Component nb differs by 10.68936178762683 kcal/mol...
   Component torsion differs by 3756.844599886452 kcal/mol...
Molecule 655 has energy difference of 70573.64272455758 kcal/mol; out of tolerance.
   Component bond differs by 4278.510799863973 kcal/mol...
   Component angle differs by 62159.43997166266 kcal/mol...
   Component nb differs by 62.11790943511975 kcal/mol...
   Component torsion differs by 4197.809862466065 kcal/mol...
Molecule 656 has energy difference of 117539.40293396541 kcal/mol; out of tolerance.
   Component bond differs by 6941.407467662636 kcal/mol...
   Component angle differs by 107844.85880601319 kcal/mol...
   Component nb differs by 25.404255690112176 kcal/mol...
   Component torsion differs by 2778.540915979672 kcal/mol...
Molecule 657 has energy difference of 119429.45318884555 kcal/mol; out of tolerance.
   Component bond differs by 5830.211816474165 kcal/mol...
   Component angle differs by 109768.75452777013 kcal/mol...
   Component nb differs by 21.4018483353132 kcal/mol...
   Component torsion differs by 3851.8886929365694 kcal/mol...
Molecule 658 has energy difference of 219447.45351327694 kcal/mol; out of tolerance.
   Component bond differs by 11858.387480861302 kcal/mol...
   Component angle differs by 203313.14591122762 kcal/mol...
   Component nb differs by 22.76856437280088 kcal/mol...
   Component torsion differs by 4298.688685560794 kcal/mol...
Molecule 661 has energy difference of 120488.9833604243 kcal/mol; out of tolerance.
   Component bond differs by 6719.176062982047 kcal/mol...
   Component angle differs by 110677.56353758066 kcal/mol...
   Component nb differs by 26.095420535248444 kcal/mol...
   Component torsion differs by 3118.339180396868 kcal/mol...
Molecule 662 has energy difference of 108687.11376660422 kcal/mol; out of tolerance.
   Component bond differs by 6223.636141607436 kcal/mol...
   Component angle differs by 98356.38296248546 kcal/mol...
   Component nb differs by 31.54534832399467 kcal/mol...
   Component torsion differs by 4138.640010835327 kcal/mol...
Molecule 664 has energy difference of 123080.95889055265 kcal/mol; out of tolerance.
   Component bond differs by 7898.809887545615 kcal/mol...
   Component angle differs by 110284.12378279562 kcal/mol...
   Component nb differs by 5.055166397683592 kcal/mol...
   Component torsion differs by 4903.080386609085 kcal/mol...
Molecule 665 has energy difference of 141523.08796483875 kcal/mol; out of tolerance.
   Component bond differs by 8770.253821381037 kcal/mol...
   Component angle differs by 129046.92502821027 kcal/mol...
   Component nb differs by 26.473772353340454 kcal/mol...
   Component torsion differs by 3732.382887600797 kcal/mol...
Molecule 671 has energy difference of 72222.72216128644 kcal/mol; out of tolerance.
   Component bond differs by 4483.018617150058 kcal/mol...
   Component angle differs by 63747.93513600563 kcal/mol...
   Component nb differs by 8.17441532784132 kcal/mol...
   Component torsion differs by 3999.9428234586 kcal/mol...
Molecule 672 has energy difference of 34523.6276299149 kcal/mol; out of tolerance.
   Component bond differs by 2224.55589672474 kcal/mol...
   Component angle differs by 30705.38205113121 kcal/mol...
   Component nb differs by 6.3054208957349385 kcal/mol...
   Component torsion differs by 1599.995102954699 kcal/mol...
Molecule 673 has energy difference of 141455.37457905506 kcal/mol; out of tolerance.
   Component bond differs by 8103.232084675298 kcal/mol...
   Component angle differs by 128608.50770616534 kcal/mol...
   Component nb differs by 31.225419951264982 kcal/mol...
   Component torsion differs by 4774.860208165697 kcal/mol...
Molecule 675 has energy difference of 68158.05880777712 kcal/mol; out of tolerance.
   Component bond differs by 3495.2063045487716 kcal/mol...
   Component angle differs by 63068.10472635881 kcal/mol...
   Component nb differs by 5.247926388312281 kcal/mol...
   Component torsion differs by 1599.9957032578538 kcal/mol...
Molecule 676 has energy difference of 191341.40291645683 kcal/mol; out of tolerance.
   Component bond differs by 10611.98845245591 kcal/mol...
   Component angle differs by 177722.72244424725 kcal/mol...
   Component nb differs by 24.75360843910354 kcal/mol...
   Component torsion differs by 3031.445628192798 kcal/mol...
Molecule 677 has energy difference of 143239.0845017564 kcal/mol; out of tolerance.
   Component bond differs by 8894.187680780107 kcal/mol...
   Component angle differs by 132613.75051507782 kcal/mol...
   Component nb differs by 20.102124587846145 kcal/mol...
   Component torsion differs by 1751.2484304863378 kcal/mol...
Molecule 678 has energy difference of 68142.13609145263 kcal/mol; out of tolerance.
   Component bond differs by 3498.1653118903555 kcal/mol...
   Component angle differs by 63048.20425897751 kcal/mol...
   Component nb differs by 4.233485757721435 kcal/mol...
   Component torsion differs by 1600.0000063424816 kcal/mol...
Molecule 679 has energy difference of 61332.70017367521 kcal/mol; out of tolerance.
   Component bond differs by 4114.686020588208 kcal/mol...
   Component angle differs by 54827.415891818964 kcal/mol...
   Component nb differs by 7.301397894719219 kcal/mol...
   Component torsion differs by 2397.8996591627642 kcal/mol...
Molecule 681 has energy difference of 77298.99469470471 kcal/mol; out of tolerance.
   Component bond differs by 5072.845509453252 kcal/mol...
   Component angle differs by 67431.92852856917 kcal/mol...
   Component nb differs by 5.739944302227338 kcal/mol...
   Component torsion differs by 4799.9606009845165 kcal/mol...
Molecule 682 has energy difference of 130114.22717421707 kcal/mol; out of tolerance.
   Component bond differs by 8941.62776898379 kcal/mol...
   Component angle differs by 115663.07108159603 kcal/mol...
   Component nb differs by 15.855647361576333 kcal/mol...
   Component torsion differs by 5525.383970998822 kcal/mol...
Molecule 683 has energy difference of 115190.87351826784 kcal/mol; out of tolerance.
   Component bond differs by 7524.650892102078 kcal/mol...
   Component angle differs by 103822.7512689712 kcal/mol...
   Component nb differs by 12.251840261933172 kcal/mol...
   Component torsion differs by 3855.723197456485 kcal/mol...
Molecule 688 has energy difference of 140682.37018068312 kcal/mol; out of tolerance.
   Component bond differs by 8677.37774525244 kcal/mol...
   Component angle differs by 129643.85731987863 kcal/mol...
   Component nb differs by 10.869303706789568 kcal/mol...
   Component torsion differs by 2372.004419258851 kcal/mol...
Molecule 689 has energy difference of 115093.99353233629 kcal/mol; out of tolerance.
   Component bond differs by 5241.655309789685 kcal/mol...
   Component angle differs by 107383.6471582 kcal/mol...
   Component nb differs by 12.865456365993557 kcal/mol...
   Component torsion differs by 2481.556520712602 kcal/mol...
Molecule 690 has energy difference of 70397.10388046668 kcal/mol; out of tolerance.
   Component bond differs by 4999.369945161143 kcal/mol...
   Component angle differs by 64058.98414817336 kcal/mol...
   Component nb differs by 352.20015525309765 kcal/mol...
   Component torsion differs by 1690.949942385279 kcal/mol...
Molecule 693 has energy difference of 124488.5189378577 kcal/mol; out of tolerance.
   Component bond differs by 7385.030928598448 kcal/mol...
   Component angle differs by 112079.69959664921 kcal/mol...
   Component nb differs by 17.264749770295296 kcal/mol...
   Component torsion differs by 5041.053162380336 kcal/mol...
Molecule 695 has energy difference of 103357.59852472214 kcal/mol; out of tolerance.
   Component bond differs by 6017.643917812219 kcal/mol...
   Component angle differs by 93025.4719311052 kcal/mol...
   Component nb differs by 7.2346421398229745 kcal/mol...
   Component torsion differs by 4321.717317944529 kcal/mol...
Molecule 698 has energy difference of 106598.68237908054 kcal/mol; out of tolerance.
   Component bond differs by 6644.49102835731 kcal/mol...
   Component angle differs by 95133.14362319889 kcal/mol...
   Component torsion differs by 4822.035870701348 kcal/mol...
Molecule 700 has energy difference of 134617.08733270227 kcal/mol; out of tolerance.
   Component bond differs by 8107.787426454188 kcal/mol...
   Component angle differs by 124965.12234733038 kcal/mol...
   Component nb differs by 11.188416874405517 kcal/mol...
   Component torsion differs by 1555.3659757920784 kcal/mol...
Molecule 703 has energy difference of 98664.76499370584 kcal/mol; out of tolerance.
   Component bond differs by 4926.421539470579 kcal/mol...
   Component angle differs by 89616.53038266479 kcal/mol...
   Component nb differs by 58.77010361697037 kcal/mol...
   Component torsion differs by 4180.583175187441 kcal/mol...
Molecule 704 has energy difference of 133704.94818581876 kcal/mol; out of tolerance.
   Component bond differs by 6888.289403828171 kcal/mol...
   Component angle differs by 122592.55910217558 kcal/mol...
   Component nb differs by 8.31947157282123 kcal/mol...
   Component torsion differs by 4232.419151387858 kcal/mol...
Molecule 705 has energy difference of 113941.52626091593 kcal/mol; out of tolerance.
   Component bond differs by 8452.846406248396 kcal/mol...
   Component angle differs by 100159.49899545431 kcal/mol...
   Component nb differs by 6.297044558580839 kcal/mol...
   Component torsion differs by 5335.477903771802 kcal/mol...
Molecule 706 has energy difference of 121304.61187328046 kcal/mol; out of tolerance.
   Component bond differs by 8475.140183216314 kcal/mol...
   Component angle differs by 108910.67126941995 kcal/mol...
   Component nb differs by 4.883528730004995 kcal/mol...
   Component torsion differs by 3923.6839493741977 kcal/mol...
Molecule 707 has energy difference of 97768.09728213241 kcal/mol; out of tolerance.
   Component bond differs by 5178.1387089672035 kcal/mol...
   Component angle differs by 89822.92733445555 kcal/mol...
   Component nb differs by 17.966932049563123 kcal/mol...
   Component torsion differs by 2784.9981707592274 kcal/mol...
Molecule 708 has energy difference of 68482.9747068935 kcal/mol; out of tolerance.
   Component bond differs by 3818.964411273311 kcal/mol...
   Component angle differs by 62220.49363968645 kcal/mol...
   Component nb differs by 6.067828190660908 kcal/mol...
   Component torsion differs by 2449.58448412442 kcal/mol...
Molecule 709 has energy difference of 60519.42324690082 kcal/mol; out of tolerance.
   Component bond differs by 3232.388361298155 kcal/mol...
   Component angle differs by 56163.87293512609 kcal/mol...
   Component nb differs by 5.839193131707629 kcal/mol...
   Component torsion differs by 1129.0011436082793 kcal/mol...
Molecule 712 has energy difference of 125759.40250973296 kcal/mol; out of tolerance.
   Component bond differs by 6745.477486254815 kcal/mol...
   Component angle differs by 118393.35514572012 kcal/mol...
   Component nb differs by 50.5649430787123 kcal/mol...
   Component torsion differs by 671.1348208367584 kcal/mol...
Molecule 714 has energy difference of 51881.711536398405 kcal/mol; out of tolerance.
   Component bond differs by 3652.8857600778806 kcal/mol...
   Component angle differs by 48126.64862744149 kcal/mol...
   Component torsion differs by 105.31835073810805 kcal/mol...
Molecule 716 has energy difference of 91611.88463114956 kcal/mol; out of tolerance.
   Component bond differs by 5707.245847726944 kcal/mol...
   Component angle differs by 82486.8257916145 kcal/mol...
   Component nb differs by 13.883457700474894 kcal/mol...
   Component torsion differs by 3431.6964495086054 kcal/mol...
Molecule 717 has energy difference of 49568.0510555908 kcal/mol; out of tolerance.
   Component bond differs by 3431.4836742689863 kcal/mol...
   Component angle differs by 44535.6522628133 kcal/mol...
   Component torsion differs by 1599.997078786497 kcal/mol...
Molecule 720 has energy difference of 59320.91994809026 kcal/mol; out of tolerance.
   Component bond differs by 4273.08669942121 kcal/mol...
   Component angle differs by 53633.493191456546 kcal/mol...
   Component torsion differs by 1415.1984359737774 kcal/mol...
Molecule 722 has energy difference of 121953.18728476192 kcal/mol; out of tolerance.
   Component bond differs by 6361.8578885632605 kcal/mol...
   Component angle differs by 112732.37513197266 kcal/mol...
   Component nb differs by 6.039997312176265 kcal/mol...
   Component torsion differs by 2864.9942615381774 kcal/mol...
Molecule 724 has energy difference of 179375.23941273207 kcal/mol; out of tolerance.
   Component bond differs by 11983.29670821 kcal/mol...
   Component angle differs by 163475.56218042294 kcal/mol...
   Component nb differs by 28.572919442416243 kcal/mol...
   Component torsion differs by 3944.9534435415544 kcal/mol...
Molecule 726 has energy difference of 179464.25478874863 kcal/mol; out of tolerance.
   Component bond differs by 10294.75680212333 kcal/mol...
   Component angle differs by 164603.3605600475 kcal/mol...
   Component nb differs by 24.647554389178815 kcal/mol...
   Component torsion differs by 4590.784980966968 kcal/mol...
Molecule 727 has energy difference of 62545.786267916825 kcal/mol; out of tolerance.
   Component bond differs by 3366.6360836425224 kcal/mol...
   Component angle differs by 57984.015169021885 kcal/mol...
   Component nb differs by 4.84419232689983 kcal/mol...
   Component torsion differs by 1199.9792075793225 kcal/mol...
Molecule 730 has energy difference of 86369.41535879104 kcal/mol; out of tolerance.
   Component bond differs by 5061.241437726088 kcal/mol...
   Component angle differs by 77959.13118418364 kcal/mol...
   Component nb differs by 5.31633494907891 kcal/mol...
   Component torsion differs by 3354.359071830393 kcal/mol...
Molecule 731 has energy difference of 152284.33289951406 kcal/mol; out of tolerance.
   Component bond differs by 9289.897604644304 kcal/mol...
   Component angle differs by 141955.6056076377 kcal/mol...
   Component nb differs by 81.33958520943625 kcal/mol...
   Component torsion differs by 1120.169272441481 kcal/mol...
Molecule 733 has energy difference of 121632.76985382884 kcal/mol; out of tolerance.
   Component bond differs by 7006.011708395763 kcal/mol...
   Component angle differs by 111585.51745377258 kcal/mol...
   Component nb differs by 15.772230217486571 kcal/mol...
   Component torsion differs by 3057.012921877974 kcal/mol...
Molecule 738 has energy difference of 136594.20498114795 kcal/mol; out of tolerance.
   Component bond differs by 8514.219279643296 kcal/mol...
   Component angle differs by 124846.13164797741 kcal/mol...
   Component nb differs by 22.20208748045752 kcal/mol...
   Component torsion differs by 3256.0561410077016 kcal/mol...
Molecule 743 has energy difference of 107181.21044716357 kcal/mol; out of tolerance.
   Component bond differs by 5919.247234970595 kcal/mol...
   Component angle differs by 97332.29888372231 kcal/mol...
   Component nb differs by 18.3506631608404 kcal/mol...
   Component torsion differs by 3948.0149916315027 kcal/mol...
Molecule 744 has energy difference of 118944.57287671563 kcal/mol; out of tolerance.
   Component bond differs by 6956.034541120813 kcal/mol...
   Component angle differs by 108696.0328203663 kcal/mol...
   Component nb differs by 7.473673181008411 kcal/mol...
   Component torsion differs by 3299.9791884095366 kcal/mol...
Molecule 745 has energy difference of 96911.12830320036 kcal/mol; out of tolerance.
   Component bond differs by 6133.070158294974 kcal/mol...
   Component angle differs by 87378.5771379493 kcal/mol...
   Component nb differs by 759.878731862266 kcal/mol...
   Component torsion differs by 4159.3597388183725 kcal/mol...
Molecule 746 has energy difference of 165296.92030407916 kcal/mol; out of tolerance.
   Component bond differs by 11439.894159685937 kcal/mol...
   Component angle differs by 151033.17871449506 kcal/mol...
   Component nb differs by 37.982047060807766 kcal/mol...
   Component torsion differs by 2861.82947695894 kcal/mol...
Molecule 748 has energy difference of 100368.75420700415 kcal/mol; out of tolerance.
   Component bond differs by 5978.1064006800025 kcal/mol...
   Component angle differs by 88982.95176881982 kcal/mol...
   Component torsion differs by 5409.747051511874 kcal/mol...
Molecule 749 has energy difference of 52407.42898832016 kcal/mol; out of tolerance.
   Component bond differs by 3180.531530690762 kcal/mol...
   Component angle differs by 45328.1597801969 kcal/mol...
   Component nb differs by 4.366718340813383 kcal/mol...
   Component torsion differs by 3903.104395773326 kcal/mol...
Molecule 753 has energy difference of 132299.93719709403 kcal/mol; out of tolerance.
   Component bond differs by 9477.022084724942 kcal/mol...
   Component angle differs by 118997.67521044976 kcal/mol...
   Component nb differs by 8.636462845519073 kcal/mol...
   Component torsion differs by 3833.876364764872 kcal/mol...
Molecule 756 has energy difference of 167896.38200547223 kcal/mol; out of tolerance.
   Component bond differs by 10668.43979536808 kcal/mol...
   Component angle differs by 151260.7671081438 kcal/mol...
   Component nb differs by 201.95418975974073 kcal/mol...
   Component torsion differs by 6169.129291720159 kcal/mol...
Molecule 757 has energy difference of 119386.2812503703 kcal/mol; out of tolerance.
   Component bond differs by 7354.33319736331 kcal/mol...
   Component angle differs by 108643.62061196662 kcal/mol...
   Component nb differs by 10.221111738974715 kcal/mol...
   Component torsion differs by 3398.5485527793426 kcal/mol...
Molecule 758 has energy difference of 144425.1549778191 kcal/mol; out of tolerance.
   Component bond differs by 7089.867574213232 kcal/mol...
   Component angle differs by 135851.75972972138 kcal/mol...
   Component nb differs by 10.4238676893345 kcal/mol...
   Component torsion differs by 1493.9515415738294 kcal/mol...
Molecule 759 has energy difference of 97638.01363466143 kcal/mol; out of tolerance.
   Component bond differs by 6686.0586170197075 kcal/mol...
   Component angle differs by 87883.56366232339 kcal/mol...
   Component nb differs by 4.823245809027913 kcal/mol...
   Component torsion differs by 3073.214601127367 kcal/mol...
Molecule 760 has energy difference of 174411.7609771954 kcal/mol; out of tolerance.
   Component bond differs by 11897.89045338816 kcal/mol...
   Component angle differs by 157797.39965355344 kcal/mol...
   Component nb differs by 78.31421928271101 kcal/mol...
   Component torsion differs by 4794.785089536492 kcal/mol...
Molecule 761 has energy difference of 94593.47020981327 kcal/mol; out of tolerance.
   Component bond differs by 5923.2954559321615 kcal/mol...
   Component angle differs by 85467.9429638858 kcal/mol...
   Component nb differs by 10.503247088259585 kcal/mol...
   Component torsion differs by 3212.735037083589 kcal/mol...
Molecule 762 has energy difference of 64592.50881456497 kcal/mol; out of tolerance.
   Component bond differs by 3521.339706766888 kcal/mol...
   Component angle differs by 58677.27064872157 kcal/mol...
   Component nb differs by 6.051163220659298 kcal/mol...
   Component torsion differs by 2399.9496222971798 kcal/mol...
Molecule 764 has energy difference of 64609.24365871544 kcal/mol; out of tolerance.
   Component bond differs by 3531.128758983918 kcal/mol...
   Component angle differs by 58684.4499707192 kcal/mol...
   Component nb differs by 6.3004720585490075 kcal/mol...
   Component torsion differs by 2399.96540107087 kcal/mol...
Molecule 766 has energy difference of 144031.55373116722 kcal/mol; out of tolerance.
   Component bond differs by 11260.207511332112 kcal/mol...
   Component angle differs by 121889.00981063227 kcal/mol...
   Component nb differs by 16.404640753800617 kcal/mol...
   Component torsion differs by 10898.741049956636 kcal/mol...
Molecule 769 has energy difference of 59338.003025996215 kcal/mol; out of tolerance.
   Component bond differs by 3904.536224955276 kcal/mol...
   Component angle differs by 53039.64896473866 kcal/mol...
   Component nb differs by 6.132578872478461 kcal/mol...
   Component torsion differs by 2399.9504151747597 kcal/mol...
Molecule 772 has energy difference of 129890.02020762145 kcal/mol; out of tolerance.
   Component bond differs by 7001.252876902395 kcal/mol...
   Component angle differs by 122734.15367424613 kcal/mol...
   Component nb differs by 47.02024152947342 kcal/mol...
   Component torsion differs by 201.6338980023824 kcal/mol...
Molecule 775 has energy difference of 43572.615904150676 kcal/mol; out of tolerance.
   Component bond differs by 3662.101363139586 kcal/mol...
   Component angle differs by 38055.87021042746 kcal/mol...
   Component torsion differs by 1854.3736077806418 kcal/mol...
Molecule 776 has energy difference of 99534.393548411 kcal/mol; out of tolerance.
   Component bond differs by 6577.693069660866 kcal/mol...
   Component angle differs by 86958.39700591136 kcal/mol...
   Component torsion differs by 5999.947592584526 kcal/mol...
Molecule 779 has energy difference of 138721.94178786883 kcal/mol; out of tolerance.
   Component bond differs by 9907.751551451347 kcal/mol...
   Component angle differs by 120960.13734658597 kcal/mol...
   Component nb differs by 21.454759290999185 kcal/mol...
   Component torsion differs by 7875.507649122512 kcal/mol...
Molecule 780 has energy difference of 96574.3807081509 kcal/mol; out of tolerance.
   Component bond differs by 6248.2173625242685 kcal/mol...
   Component angle differs by 87496.16653595536 kcal/mol...
   Component nb differs by 16.36562646231363 kcal/mol...
   Component torsion differs by 2846.3624361335796 kcal/mol...
Molecule 785 has energy difference of 55646.04531422713 kcal/mol; out of tolerance.
   Component bond differs by 3561.0433099573565 kcal/mol...
   Component angle differs by 47084.33690428701 kcal/mol...
   Component torsion differs by 4999.935981225951 kcal/mol...
Molecule 786 has energy difference of 139927.3963933621 kcal/mol; out of tolerance.
   Component bond differs by 7796.858057330515 kcal/mol...
   Component angle differs by 128878.0571171223 kcal/mol...
   Component nb differs by 16.44744234856731 kcal/mol...
   Component torsion differs by 3268.9286612578485 kcal/mol...
Molecule 787 has energy difference of 197236.66854416224 kcal/mol; out of tolerance.
   Component bond differs by 10903.548532987608 kcal/mol...
   Component angle differs by 180198.24245023684 kcal/mol...
   Component nb differs by 12.408103721564668 kcal/mol...
   Component torsion differs by 6147.285664659333 kcal/mol...
Molecule 788 has energy difference of 170649.463888389 kcal/mol; out of tolerance.
   Component bond differs by 10946.045749256524 kcal/mol...
   Component angle differs by 154812.4133056767 kcal/mol...
   Component nb differs by 25.183015974157623 kcal/mol...
   Component torsion differs by 4916.18784942996 kcal/mol...
Molecule 790 has energy difference of 39250.71471281464 kcal/mol; out of tolerance.
   Component bond differs by 2872.6908596566805 kcal/mol...
   Component angle differs by 34880.13269067554 kcal/mol...
   Component torsion differs by 1496.9922977455215 kcal/mol...
Molecule 791 has energy difference of 115739.37569250131 kcal/mol; out of tolerance.
   Component bond differs by 8173.151646308748 kcal/mol...
   Component angle differs by 105491.09787870829 kcal/mol...
   Component nb differs by 20.969783705005746 kcal/mol...
   Component torsion differs by 2096.0959511892925 kcal/mol...
Molecule 794 has energy difference of 84767.75203710307 kcal/mol; out of tolerance.
   Component bond differs by 5275.646631285942 kcal/mol...
   Component angle differs by 76128.72911330935 kcal/mol...
   Component torsion differs by 3361.5294170836582 kcal/mol...
Molecule 795 has energy difference of 68623.38189806511 kcal/mol; out of tolerance.
   Component bond differs by 4559.132267593037 kcal/mol...
   Component angle differs by 60877.98714803422 kcal/mol...
   Component torsion differs by 3186.1454561374276 kcal/mol...
Molecule 796 has energy difference of 101041.34289360147 kcal/mol; out of tolerance.
   Component bond differs by 5652.156694323899 kcal/mol...
   Component angle differs by 92175.13883892298 kcal/mol...
   Component nb differs by 7.657820230728035 kcal/mol...
   Component torsion differs by 3221.7051805852957 kcal/mol...
Molecule 797 has energy difference of 91006.1977537647 kcal/mol; out of tolerance.
   Component bond differs by 5990.169637902951 kcal/mol...
   Component angle differs by 82675.4666291567 kcal/mol...
   Component nb differs by 110.8424223862704 kcal/mol...
   Component torsion differs by 2451.403909091321 kcal/mol...
Molecule 798 has energy difference of 151505.53565320332 kcal/mol; out of tolerance.
   Component bond differs by 7778.275129550384 kcal/mol...
   Component angle differs by 143583.58820802544 kcal/mol...
   Component nb differs by 8.95171788913531 kcal/mol...
   Component torsion differs by 152.6240335166106 kcal/mol...
Molecule 800 has energy difference of 58211.56212610535 kcal/mol; out of tolerance.
   Component bond differs by 3356.2118272575008 kcal/mol...
   Component angle differs by 52610.64348130843 kcal/mol...
   Component torsion differs by 2243.472785632905 kcal/mol...
Molecule 802 has energy difference of 44070.0158368282 kcal/mol; out of tolerance.
   Component bond differs by 3259.8074082403955 kcal/mol...
   Component angle differs by 37209.613486130846 kcal/mol...
   Component torsion differs by 3599.9336339063943 kcal/mol...
Molecule 803 has energy difference of 68614.11799727519 kcal/mol; out of tolerance.
   Component bond differs by 4564.606741309985 kcal/mol...
   Component angle differs by 60866.853168278365 kcal/mol...
   Component nb differs by 5.497472264551342 kcal/mol...
   Component torsion differs by 3188.1555599513754 kcal/mol...
Molecule 804 has energy difference of 80263.39534869684 kcal/mol; out of tolerance.
   Component bond differs by 5653.356540311799 kcal/mol...
   Component angle differs by 72701.51211751747 kcal/mol...
   Component nb differs by 4.813808326894869 kcal/mol...
   Component torsion differs by 1913.3404991944606 kcal/mol...
Molecule 805 has energy difference of 94542.82489693853 kcal/mol; out of tolerance.
   Component bond differs by 7016.150687393711 kcal/mol...
   Component angle differs by 85675.32875574367 kcal/mol...
   Component nb differs by 32.91104431265037 kcal/mol...
   Component torsion differs by 1884.2564981137905 kcal/mol...
Molecule 806 has energy difference of 139299.5668923424 kcal/mol; out of tolerance.
   Component bond differs by 7312.641006739963 kcal/mol...
   Component angle differs by 127783.33668331095 kcal/mol...
   Component nb differs by 18.489964707326898 kcal/mol...
   Component torsion differs by 4222.079166998807 kcal/mol...
Molecule 807 has energy difference of 90218.22799896695 kcal/mol; out of tolerance.
   Component bond differs by 5832.908408874221 kcal/mol...
   Component angle differs by 80652.00944439133 kcal/mol...
   Component nb differs by 13.71215313798009 kcal/mol...
   Component torsion differs by 3747.0222988393975 kcal/mol...
Molecule 808 has energy difference of 100835.84726866063 kcal/mol; out of tolerance.
   Component bond differs by 7219.163218329303 kcal/mol...
   Component angle differs by 89863.4033991352 kcal/mol...
   Component nb differs by 10.227738481556749 kcal/mol...
   Component torsion differs by 3763.5083896776828 kcal/mol...
Molecule 809 has energy difference of 81203.16717200958 kcal/mol; out of tolerance.
   Component bond differs by 5436.821043768729 kcal/mol...
   Component angle differs by 72427.12474934019 kcal/mol...
   Component nb differs by 4.2079236279233365 kcal/mol...
   Component torsion differs by 3343.429302528589 kcal/mol...
Molecule 812 has energy difference of 122359.9654312325 kcal/mol; out of tolerance.
   Component bond differs by 8101.256929854456 kcal/mol...
   Component angle differs by 109636.42443078129 kcal/mol...
   Component nb differs by 16.11836475072638 kcal/mol...
   Component torsion differs by 4638.402435347475 kcal/mol...
Molecule 814 has energy difference of 130736.68253233242 kcal/mol; out of tolerance.
   Component bond differs by 8765.631476777357 kcal/mol...
   Component angle differs by 117319.04173577936 kcal/mol...
   Component nb differs by 9.7366073984888 kcal/mol...
   Component torsion differs by 4661.745927174171 kcal/mol...
Molecule 817 has energy difference of 134420.66432339165 kcal/mol; out of tolerance.
   Component bond differs by 6558.5150683834845 kcal/mol...
   Component angle differs by 123857.79945102568 kcal/mol...
   Component nb differs by 5.370148474190532 kcal/mol...
   Component torsion differs by 4009.719952456692 kcal/mol...
Molecule 819 has energy difference of 126608.14039748342 kcal/mol; out of tolerance.
   Component bond differs by 6725.250887964752 kcal/mol...
   Component angle differs by 119086.32445734162 kcal/mol...
   Component nb differs by 12.826975793386291 kcal/mol...
   Component torsion differs by 809.39202797044 kcal/mol...
Molecule 821 has energy difference of 59925.66199555618 kcal/mol; out of tolerance.
   Component bond differs by 3525.739301661084 kcal/mol...
   Component angle differs by 52199.32600230997 kcal/mol...
   Component torsion differs by 4199.914951601432 kcal/mol...
Molecule 825 has energy difference of 82613.89519385359 kcal/mol; out of tolerance.
   Component bond differs by 4997.810700951162 kcal/mol...
   Component angle differs by 72996.77806175714 kcal/mol...
   Component torsion differs by 4621.674312735025 kcal/mol...
Molecule 828 has energy difference of 98046.01391560552 kcal/mol; out of tolerance.
   Component bond differs by 5941.267378624135 kcal/mol...
   Component angle differs by 89780.56698525474 kcal/mol...
   Component nb differs by 19.24883980103857 kcal/mol...
   Component torsion differs by 2343.428391527698 kcal/mol...
Molecule 831 has energy difference of 83099.17193310488 kcal/mol; out of tolerance.
   Component bond differs by 5177.723432131293 kcal/mol...
   Component angle differs by 75143.92017407094 kcal/mol...
   Component nb differs by 16.03897905708802 kcal/mol...
   Component torsion differs by 2793.5673059597484 kcal/mol...
Molecule 832 has energy difference of 170636.76239805378 kcal/mol; out of tolerance.
   Component bond differs by 10194.448438553309 kcal/mol...
   Component angle differs by 157277.6367008768 kcal/mol...
   Component nb differs by 19.212252317924843 kcal/mol...
   Component torsion differs by 3183.889510941598 kcal/mol...
Molecule 833 has energy difference of 107304.22940306258 kcal/mol; out of tolerance.
   Component bond differs by 7014.920846875426 kcal/mol...
   Component angle differs by 95982.24653678096 kcal/mol...
   Component nb differs by 7.663973030340933 kcal/mol...
   Component torsion differs by 4314.725992436529 kcal/mol...
Molecule 834 has energy difference of 110803.39965893386 kcal/mol; out of tolerance.
   Component bond differs by 6729.603758143911 kcal/mol...
   Component angle differs by 99774.6357172303 kcal/mol...
   Component nb differs by 9.654231403908485 kcal/mol...
   Component torsion differs by 4308.814414963566 kcal/mol...
Molecule 837 has energy difference of 95229.67134525476 kcal/mol; out of tolerance.
   Component bond differs by 5008.112335191325 kcal/mol...
   Component angle differs by 88233.93027321914 kcal/mol...
   Component torsion differs by 1989.5979477685162 kcal/mol...
Molecule 838 has energy difference of 99649.46250625228 kcal/mol; out of tolerance.
   Component bond differs by 4922.834552402836 kcal/mol...
   Component angle differs by 91551.90264061213 kcal/mol...
   Component nb differs by 25.244917952232793 kcal/mol...
   Component torsion differs by 3199.97023118957 kcal/mol...
Molecule 839 has energy difference of 148105.7916311483 kcal/mol; out of tolerance.
   Component bond differs by 7881.039995116562 kcal/mol...
   Component angle differs by 136022.06848907933 kcal/mol...
   Component nb differs by 17.530122069823665 kcal/mol...
   Component torsion differs by 4220.213269022211 kcal/mol...
Molecule 840 has energy difference of 151940.21148888394 kcal/mol; out of tolerance.
   Component bond differs by 8850.902356517481 kcal/mol...
   Component angle differs by 138744.5734373922 kcal/mol...
   Component nb differs by 11.38212188688012 kcal/mol...
   Component torsion differs by 4356.117816861143 kcal/mol...
Molecule 841 has energy difference of 88958.96054570706 kcal/mol; out of tolerance.
   Component bond differs by 4552.436954339946 kcal/mol...
   Component angle differs by 83378.91194092826 kcal/mol...
   Component nb differs by 6.479038540342691 kcal/mol...
   Component torsion differs by 1034.0906889791843 kcal/mol...
Molecule 843 has energy difference of 107065.13124327514 kcal/mol; out of tolerance.
   Component bond differs by 6606.459886406226 kcal/mol...
   Component angle differs by 98375.90903953591 kcal/mol...
   Component nb differs by 8.447807019426564 kcal/mol...
   Component torsion differs by 2091.210124352451 kcal/mol...
Molecule 846 has energy difference of 124436.58811223185 kcal/mol; out of tolerance.
   Component bond differs by 9374.712996762377 kcal/mol...
   Component angle differs by 111766.77939713768 kcal/mol...
   Component torsion differs by 3296.606317208455 kcal/mol...
Molecule 847 has energy difference of 166585.6924191347 kcal/mol; out of tolerance.
   Component bond differs by 10017.472309595532 kcal/mol...
   Component angle differs by 151246.80391306695 kcal/mol...
   Component nb differs by 66.81409689105321 kcal/mol...
   Component torsion differs by 5388.230293363216 kcal/mol...
Molecule 848 has energy difference of 119304.01655128284 kcal/mol; out of tolerance.
   Component bond differs by 5508.009969318538 kcal/mol...
   Component angle differs by 112199.76614680843 kcal/mol...
   Component nb differs by 8.004236052711244 kcal/mol...
   Component torsion differs by 1604.2446712085812 kcal/mol...
Molecule 849 has energy difference of 142455.65636869599 kcal/mol; out of tolerance.
   Component bond differs by 7816.484424464982 kcal/mol...
   Component angle differs by 133021.21148483446 kcal/mol...
   Component nb differs by 34.330099641864436 kcal/mol...
   Component torsion differs by 1652.2905590384125 kcal/mol...
Molecule 851 has energy difference of 82590.01073173873 kcal/mol; out of tolerance.
   Component bond differs by 5544.497136161875 kcal/mol...
   Component angle differs by 72397.49253321662 kcal/mol...
   Component nb differs by 8.780414084799341 kcal/mol...
   Component torsion differs by 4656.801476445024 kcal/mol...
Molecule 853 has energy difference of 138839.16205536784 kcal/mol; out of tolerance.
   Component bond differs by 6874.3265220590265 kcal/mol...
   Component angle differs by 128466.70105242335 kcal/mol...
   Component nb differs by 5.8625934844698815 kcal/mol...
   Component torsion differs by 3503.997074369954 kcal/mol...
Molecule 855 has energy difference of 139870.53901139804 kcal/mol; out of tolerance.
   Component bond differs by 7123.754875891753 kcal/mol...
   Component angle differs by 128872.95166485224 kcal/mol...
   Component nb differs by 5.4069164705205806 kcal/mol...
   Component torsion differs by 3879.2393871245613 kcal/mol...
Molecule 857 has energy difference of 96251.82284238917 kcal/mol; out of tolerance.
   Component bond differs by 4974.110893507526 kcal/mol...
   Component angle differs by 89062.08719833725 kcal/mol...
   Component nb differs by 4.726053354817418 kcal/mol...
   Component torsion differs by 2220.3508038992345 kcal/mol...
Molecule 859 has energy difference of 46783.99655106385 kcal/mol; out of tolerance.
   Component bond differs by 3266.4884643714145 kcal/mol...
   Component angle differs by 41295.01888204266 kcal/mol...
   Component torsion differs by 2225.502663664505 kcal/mol...
Molecule 860 has energy difference of 147790.9448072747 kcal/mol; out of tolerance.
   Component bond differs by 9544.382145765021 kcal/mol...
   Component angle differs by 136779.7491517509 kcal/mol...
   Component nb differs by 17.95458053378803 kcal/mol...
   Component torsion differs by 1484.7680902925865 kcal/mol...
Molecule 862 has energy difference of 55688.70833365299 kcal/mol; out of tolerance.
   Component bond differs by 4360.822321398419 kcal/mol...
   Component angle differs by 49562.32428694997 kcal/mol...
   Component torsion differs by 1766.531282245638 kcal/mol...
Molecule 863 has energy difference of 117629.40442286772 kcal/mol; out of tolerance.
   Component bond differs by 7032.258048429954 kcal/mol...
   Component angle differs by 105217.65258271094 kcal/mol...
   Component nb differs by 42.2421018926516 kcal/mol...
   Component torsion differs by 5421.735893619472 kcal/mol...
Molecule 865 has energy difference of 87405.48360843271 kcal/mol; out of tolerance.
   Component bond differs by 5390.6958163643185 kcal/mol...
   Component angle differs by 78631.04520840498 kcal/mol...
   Component nb differs by 5.10714379289318 kcal/mol...
   Component torsion differs by 3388.8497274563056 kcal/mol...
Molecule 868 has energy difference of 49250.92435377109 kcal/mol; out of tolerance.
   Component bond differs by 3151.160665469389 kcal/mol...
   Component angle differs by 43699.120896181485 kcal/mol...
   Component torsion differs by 2399.976859377666 kcal/mol...
Molecule 871 has energy difference of 112560.03186060021 kcal/mol; out of tolerance.
   Component bond differs by 7802.136238365034 kcal/mol...
   Component angle differs by 100036.7859442005 kcal/mol...
   Component torsion differs by 4719.573710403917 kcal/mol...
Molecule 872 has energy difference of 85311.88322708839 kcal/mol; out of tolerance.
   Component bond differs by 4937.23468760608 kcal/mol...
   Component angle differs by 77578.33098601058 kcal/mol...
   Component torsion differs by 2799.9569804369544 kcal/mol...
Molecule 874 has energy difference of 145416.07561521427 kcal/mol; out of tolerance.
   Component bond differs by 9020.325568947826 kcal/mol...
   Component angle differs by 131865.4422621793 kcal/mol...
   Component nb differs by 143.07231674770742 kcal/mol...
   Component torsion differs by 4673.3801008348755 kcal/mol...
Molecule 876 has energy difference of 72986.53920445086 kcal/mol; out of tolerance.
   Component bond differs by 4568.950110897944 kcal/mol...
   Component angle differs by 66600.19595501691 kcal/mol...
   Component nb differs by 4.321307976237499 kcal/mol...
   Component torsion differs by 1821.714446512244 kcal/mol...
Molecule 879 has energy difference of 105925.58741601261 kcal/mol; out of tolerance.
   Component bond differs by 7140.612272444616 kcal/mol...
   Component angle differs by 95913.30046112779 kcal/mol...
   Component nb differs by 4.426515273610646 kcal/mol...
   Component torsion differs by 2876.1011977138223 kcal/mol...
Molecule 883 has energy difference of 56536.6652813689 kcal/mol; out of tolerance.
   Component bond differs by 3684.200254604482 kcal/mol...
   Component angle differs by 48060.02466117369 kcal/mol...
   Component torsion differs by 4795.8775646396125 kcal/mol...
Molecule 887 has energy difference of 103129.45861607704 kcal/mol; out of tolerance.
   Component bond differs by 3396.47520657811 kcal/mol...
   Component angle differs by 99536.75185484465 kcal/mol...
   Component torsion differs by 199.7082579918693 kcal/mol...
Molecule 889 has energy difference of 117643.47649549421 kcal/mol; out of tolerance.
   Component bond differs by 7980.630673227484 kcal/mol...
   Component angle differs by 107615.04861376435 kcal/mol...
   Component nb differs by 21.55425536985778 kcal/mol...
   Component torsion differs by 2069.351463872235 kcal/mol...
Molecule 892 has energy difference of 149376.6391993351 kcal/mol; out of tolerance.
   Component bond differs by 10783.071052904055 kcal/mol...
   Component angle differs by 133664.3794153235 kcal/mol...
   Component nb differs by 20.00917895982037 kcal/mol...
   Component torsion differs by 4949.197910067359 kcal/mol...
Molecule 896 has energy difference of 113034.79708736806 kcal/mol; out of tolerance.
   Component bond differs by 6626.6067714531255 kcal/mol...
   Component angle differs by 102751.08674727305 kcal/mol...
   Component nb differs by 6.956761940449229 kcal/mol...
   Component torsion differs by 3664.060330582337 kcal/mol...
Molecule 897 has energy difference of 122555.00937739632 kcal/mol; out of tolerance.
   Component bond differs by 6450.98394662558 kcal/mol...
   Component angle differs by 114529.51684765413 kcal/mol...
   Component nb differs by 22.992413170791146 kcal/mol...
   Component torsion differs by 1597.5009962873892 kcal/mol...
Molecule 899 has energy difference of 121529.13740852987 kcal/mol; out of tolerance.
   Component bond differs by 7629.176397022733 kcal/mol...
   Component angle differs by 116281.01635430263 kcal/mol...
   Component nb differs by 3038.074041933945 kcal/mol...
   Component torsion differs by 657.0186991384604 kcal/mol...
Molecule 903 has energy difference of 139353.2109376431 kcal/mol; out of tolerance.
   Component bond differs by 7614.232694958426 kcal/mol...
   Component angle differs by 130244.1026385995 kcal/mol...
   Component nb differs by 27.287116831521775 kcal/mol...
   Component torsion differs by 1522.1627209166877 kcal/mol...
Molecule 908 has energy difference of 118106.42747953293 kcal/mol; out of tolerance.
   Component bond differs by 7149.17397220263 kcal/mol...
   Component angle differs by 107974.60931284976 kcal/mol...
   Component nb differs by 58.20336469207641 kcal/mol...
   Component torsion differs by 3040.8475591725983 kcal/mol...
Molecule 910 has energy difference of 83133.02181624967 kcal/mol; out of tolerance.
   Component bond differs by 4724.293818920447 kcal/mol...
   Component angle differs by 74600.54583248119 kcal/mol...
   Component torsion differs by 3809.6798630797484 kcal/mol...
Molecule 915 has energy difference of 77174.63023970692 kcal/mol; out of tolerance.
   Component bond differs by 3727.2515626375844 kcal/mol...
   Component angle differs by 71651.8194657724 kcal/mol...
   Component nb differs by 4.420349534911878 kcal/mol...
   Component torsion differs by 1799.979560831867 kcal/mol...
Molecule 920 has energy difference of 105298.88656255532 kcal/mol; out of tolerance.
   Component bond differs by 6216.728450712591 kcal/mol...
   Component angle differs by 98289.07897173504 kcal/mol...
   Component nb differs by 27.003572003059894 kcal/mol...
   Component torsion differs by 820.0827121107476 kcal/mol...
Molecule 924 has energy difference of 92266.52818428815 kcal/mol; out of tolerance.
   Component bond differs by 5415.95666869738 kcal/mol...
   Component angle differs by 82233.32835275689 kcal/mol...
   Component torsion differs by 4618.597600034616 kcal/mol...
Molecule 926 has energy difference of 155324.8526947032 kcal/mol; out of tolerance.
   Component bond differs by 8529.856559060474 kcal/mol...
   Component angle differs by 142480.66211483214 kcal/mol...
   Component nb differs by 26.350145971101895 kcal/mol...
   Component torsion differs by 4340.684166781691 kcal/mol...
Molecule 927 has energy difference of 73880.58942995517 kcal/mol; out of tolerance.
   Component bond differs by 3929.176376117601 kcal/mol...
   Component angle differs by 66956.75760867647 kcal/mol...
   Component torsion differs by 2997.377577063538 kcal/mol...
Molecule 928 has energy difference of 103028.6460771291 kcal/mol; out of tolerance.
   Component bond differs by 6470.315932513119 kcal/mol...
   Component angle differs by 96179.83738560331 kcal/mol...
   Component nb differs by 63.02298314236088 kcal/mol...
   Component torsion differs by 441.51574215503916 kcal/mol...
Molecule 931 has energy difference of 139604.43663528247 kcal/mol; out of tolerance.
   Component bond differs by 8421.485313575486 kcal/mol...
   Component angle differs by 127928.67733498398 kcal/mol...
   Component nb differs by 33.23460330348881 kcal/mol...
   Component torsion differs by 3287.5085900265076 kcal/mol...
Molecule 932 has energy difference of 83329.6283788529 kcal/mol; out of tolerance.
   Component bond differs by 3385.5800578529484 kcal/mol...
   Component angle differs by 79949.40572115408 kcal/mol...
   Component nb differs by 5.357335841117649 kcal/mol...
Molecule 933 has energy difference of 160180.76267704557 kcal/mol; out of tolerance.
   Component bond differs by 7725.943874304373 kcal/mol...
   Component angle differs by 149188.33099045468 kcal/mol...
   Component nb differs by 16.895963025163766 kcal/mol...
   Component torsion differs by 3283.3837753116995 kcal/mol...
Molecule 934 has energy difference of 55964.77643849392 kcal/mol; out of tolerance.
   Component bond differs by 3419.539879822317 kcal/mol...
   Component angle differs by 52637.83922440932 kcal/mol...
   Component nb differs by 6.659599165861901 kcal/mol...
   Component torsion differs by 85.94306657185538 kcal/mol...
Molecule 935 has energy difference of 105255.2294104162 kcal/mol; out of tolerance.
   Component bond differs by 8599.235413328235 kcal/mol...
   Component angle differs by 93864.65153729811 kcal/mol...
   Component torsion differs by 2792.086120003997 kcal/mol...
Molecule 936 has energy difference of 148518.09448031266 kcal/mol; out of tolerance.
   Component bond differs by 10775.007951880505 kcal/mol...
   Component angle differs by 132872.1380022308 kcal/mol...
   Component torsion differs by 4870.743017939881 kcal/mol...
Molecule 937 has energy difference of 72252.54499354913 kcal/mol; out of tolerance.
   Component bond differs by 4634.700450391292 kcal/mol...
   Component angle differs by 64977.19318031872 kcal/mol...
   Component torsion differs by 2643.4829778209673 kcal/mol...
Molecule 938 has energy difference of 102652.4294840825 kcal/mol; out of tolerance.
   Component bond differs by 5624.058520441891 kcal/mol...
   Component angle differs by 94036.98282669263 kcal/mol...
   Component nb differs by 10.309274021159142 kcal/mol...
   Component torsion differs by 3001.6974109691523 kcal/mol...
Molecule 939 has energy difference of 119181.3283807153 kcal/mol; out of tolerance.
   Component bond differs by 7578.599011126836 kcal/mol...
   Component angle differs by 107675.54672125244 kcal/mol...
   Component nb differs by 11.718686657922694 kcal/mol...
   Component torsion differs by 3938.901334993945 kcal/mol...
Molecule 940 has energy difference of 158831.9052003734 kcal/mol; out of tolerance.
   Component bond differs by 8763.46870483351 kcal/mol...
   Component angle differs by 143632.68283922298 kcal/mol...
   Component nb differs by 7.786592208407332 kcal/mol...
   Component torsion differs by 6443.540248525374 kcal/mol...
Molecule 947 has energy difference of 119848.9068660801 kcal/mol; out of tolerance.
   Component bond differs by 6256.637910632027 kcal/mol...
   Component angle differs by 108574.71604267221 kcal/mol...
   Component nb differs by 6.431652182673647 kcal/mol...
   Component torsion differs by 5023.984564958507 kcal/mol...
Molecule 948 has energy difference of 82849.08444490895 kcal/mol; out of tolerance.
   Component bond differs by 5146.505864724623 kcal/mol...
   Component angle differs by 74559.14463690502 kcal/mol...
   Component nb differs by 9.811732805181267 kcal/mol...
   Component torsion differs by 3153.245676084482 kcal/mol...
Molecule 949 has energy difference of 85427.46370932592 kcal/mol; out of tolerance.
   Component bond differs by 6645.363981131158 kcal/mol...
   Component angle differs by 74029.3059970344 kcal/mol...
   Component torsion differs by 4749.980448717356 kcal/mol...
Molecule 950 has energy difference of 93034.77219229896 kcal/mol; out of tolerance.
   Component bond differs by 4331.872386873718 kcal/mol...
   Component angle differs by 87098.09166001715 kcal/mol...
   Component nb differs by 8.826609880082945 kcal/mol...
   Component torsion differs by 1613.634755288177 kcal/mol...
Molecule 952 has energy difference of 127076.51810774437 kcal/mol; out of tolerance.
   Component bond differs by 10460.088327437328 kcal/mol...
   Component angle differs by 112370.08646893865 kcal/mol...
   Component nb differs by 109.88926464226321 kcal/mol...
   Component torsion differs by 4356.232576010668 kcal/mol...
Molecule 955 has energy difference of 104556.82592862264 kcal/mol; out of tolerance.
   Component bond differs by 6634.588376774926 kcal/mol...
   Component angle differs by 94748.99924715346 kcal/mol...
   Component nb differs by 13.311920209675002 kcal/mol...
   Component torsion differs by 3186.5502249039278 kcal/mol...
Molecule 958 has energy difference of 103096.51595688345 kcal/mol; out of tolerance.
   Component bond differs by 7153.679983279952 kcal/mol...
   Component angle differs by 92770.67574965069 kcal/mol...
   Component nb differs by 24.306743467223914 kcal/mol...
   Component torsion differs by 3196.4669674200277 kcal/mol...
Molecule 959 has energy difference of 129841.8612530534 kcal/mol; out of tolerance.
   Component bond differs by 9184.664746257584 kcal/mol...
   Component angle differs by 118364.56652585759 kcal/mol...
   Component nb differs by 24.21812816310963 kcal/mol...
   Component torsion differs by 2316.8481091013155 kcal/mol...
Molecule 961 has energy difference of 84246.22634798975 kcal/mol; out of tolerance.
   Component bond differs by 5812.754267545319 kcal/mol...
   Component angle differs by 77182.7271204041 kcal/mol...
   Component nb differs by 28.1446663074218 kcal/mol...
   Component torsion differs by 1278.889626347733 kcal/mol...
Molecule 962 has energy difference of 166679.57499858085 kcal/mol; out of tolerance.
   Component bond differs by 11643.952181088522 kcal/mol...
   Component angle differs by 149971.41334875635 kcal/mol...
   Component nb differs by 42.26462428911606 kcal/mol...
   Component torsion differs by 5106.4740930250755 kcal/mol...
Molecule 964 has energy difference of 81510.36269317193 kcal/mol; out of tolerance.
   Component bond differs by 5483.9731279856505 kcal/mol...
   Component angle differs by 73597.92599351954 kcal/mol...
   Component nb differs by 11.403766487664186 kcal/mol...
   Component torsion differs by 2439.8673381543767 kcal/mol...
Molecule 965 has energy difference of 111098.19452743731 kcal/mol; out of tolerance.
   Component bond differs by 7233.853892958232 kcal/mol...
   Component angle differs by 100849.88168958818 kcal/mol...
   Component nb differs by 18.985755639551734 kcal/mol...
   Component torsion differs by 3033.444700530464 kcal/mol...
Molecule 966 has energy difference of 157113.86964353666 kcal/mol; out of tolerance.
   Component bond differs by 9783.949116388942 kcal/mol...
   Component angle differs by 145620.0012758902 kcal/mol...
   Component nb differs by 59.2026259439431 kcal/mol...
   Component torsion differs by 1769.1218772014654 kcal/mol...
Molecule 967 has energy difference of 130734.97312689555 kcal/mol; out of tolerance.
   Component bond differs by 7181.854163224552 kcal/mol...
   Component angle differs by 118116.07434860188 kcal/mol...
   Component torsion differs by 5439.369519145505 kcal/mol...
Molecule 968 has energy difference of 93858.77008366854 kcal/mol; out of tolerance.
   Component bond differs by 4597.379259590679 kcal/mol...
   Component angle differs by 87029.16328191925 kcal/mol...
   Component nb differs by 5.7617229530150045 kcal/mol...
   Component torsion differs by 2237.989265111634 kcal/mol...
Molecule 969 has energy difference of 117924.65413476957 kcal/mol; out of tolerance.
   Component bond differs by 8434.538316227574 kcal/mol...
   Component angle differs by 108589.12571823844 kcal/mol...
   Component torsion differs by 902.7200176954414 kcal/mol...
Molecule 970 has energy difference of 107934.71089936665 kcal/mol; out of tolerance.
   Component bond differs by 5566.532092075907 kcal/mol...
   Component angle differs by 98395.70402693411 kcal/mol...
   Component nb differs by 12.45838414383776 kcal/mol...
   Component torsion differs by 3984.93316450046 kcal/mol...
Molecule 971 has energy difference of 120525.06562370299 kcal/mol; out of tolerance.
   Component bond differs by 6659.870796401492 kcal/mol...
   Component angle differs by 110094.33718558076 kcal/mol...
   Component nb differs by 9.33535810794272 kcal/mol...
   Component torsion differs by 3780.192999828671 kcal/mol...
Molecule 975 has energy difference of 130523.51516790375 kcal/mol; out of tolerance.
   Component bond differs by 9825.425175288223 kcal/mol...
   Component angle differs by 112845.84446743695 kcal/mol...
   Component nb differs by 9.958959689335964 kcal/mol...
   Component torsion differs by 7862.204484867904 kcal/mol...
Molecule 977 has energy difference of 84935.26933667238 kcal/mol; out of tolerance.
   Component bond differs by 5794.851412165405 kcal/mol...
   Component angle differs by 74114.3605509864 kcal/mol...
   Component nb differs by 6.984629674929278 kcal/mol...
   Component torsion differs by 5033.042003195521 kcal/mol...
Molecule 985 has energy difference of 146739.53969328175 kcal/mol; out of tolerance.
   Component bond differs by 7707.126873750528 kcal/mol...
   Component angle differs by 135726.73011648352 kcal/mol...
   Component nb differs by 14.253361782504497 kcal/mol...
   Component torsion differs by 3319.9360648301845 kcal/mol...
Molecule 987 has energy difference of 98227.09491102994 kcal/mol; out of tolerance.
   Component bond differs by 6644.736971702102 kcal/mol...
   Component angle differs by 87056.3303012209 kcal/mol...
   Component nb differs by 8.350004086775476 kcal/mol...
   Component torsion differs by 4534.377642193718 kcal/mol...
Molecule 988 has energy difference of 109421.6867897241 kcal/mol; out of tolerance.
   Component bond differs by 6341.458472935928 kcal/mol...
   Component angle differs by 98270.6453117289 kcal/mol...
   Component nb differs by 12.805638124023707 kcal/mol...
   Component torsion differs by 4822.388643183299 kcal/mol...
Molecule 989 has energy difference of 61854.85580215238 kcal/mol; out of tolerance.
   Component bond differs by 3316.8942117033926 kcal/mol...
   Component angle differs by 56137.07933864735 kcal/mol...
   Component torsion differs by 2399.9675154611523 kcal/mol...
Molecule 991 has energy difference of 56579.24977512219 kcal/mol; out of tolerance.
   Component bond differs by 3698.2320688129653 kcal/mol...
   Component angle differs by 50480.217765269124 kcal/mol...
   Component torsion differs by 2399.9887659868205 kcal/mol...
Molecule 992 has energy difference of 49498.423128843475 kcal/mol; out of tolerance.
   Component bond differs by 2939.2349164840725 kcal/mol...
   Component angle differs by 46169.944641084214 kcal/mol...
   Component nb differs by 11.581424619208121 kcal/mol...
   Component torsion differs by 400.82499589439226 kcal/mol...
Molecule 993 has energy difference of 112615.79882777327 kcal/mol; out of tolerance.
   Component bond differs by 6368.255442753653 kcal/mol...
   Component angle differs by 103764.7104950238 kcal/mol...
   Component nb differs by 30.37198961259391 kcal/mol...
   Component torsion differs by 2513.204879608421 kcal/mol...
Molecule 997 has energy difference of 104142.44290860978 kcal/mol; out of tolerance.
   Component bond differs by 6633.719023715877 kcal/mol...
   Component angle differs by 93647.57145158875 kcal/mol...
   Component nb differs by 12.915146647070674 kcal/mol...
   Component torsion differs by 3874.067579952256 kcal/mol...
Molecule 1002 has energy difference of 73587.84686443224 kcal/mol; out of tolerance.
   Component bond differs by 4524.020338945128 kcal/mol...
   Component angle differs by 67658.68049116117 kcal/mol...
   Component nb differs by 4.745473359370452 kcal/mol...
   Component torsion differs by 1409.8915076853245 kcal/mol...
Molecule 1004 has energy difference of 97240.47356484235 kcal/mol; out of tolerance.
   Component bond differs by 7193.621702410632 kcal/mol...
   Component angle differs by 85401.60161907738 kcal/mol...
   Component nb differs by 18.47862908355975 kcal/mol...
   Component torsion differs by 4663.728872437913 kcal/mol...
Molecule 1007 has energy difference of 123789.44316148579 kcal/mol; out of tolerance.
   Component bond differs by 7349.646234338343 kcal/mol...
   Component angle differs by 110963.97611172742 kcal/mol...
   Component nb differs by 24.094826647598115 kcal/mol...
   Component torsion differs by 5499.915642067625 kcal/mol...
Molecule 1008 has energy difference of 74693.34865486405 kcal/mol; out of tolerance.
   Component bond differs by 4096.653893200813 kcal/mol...
   Component angle differs by 69156.52756245453 kcal/mol...
   Component torsion differs by 1442.9877518364187 kcal/mol...
Molecule 1011 has energy difference of 86790.6382651983 kcal/mol; out of tolerance.
   Component bond differs by 4918.455798486224 kcal/mol...
   Component angle differs by 80108.97950080324 kcal/mol...
   Component torsion differs by 1766.548026878774 kcal/mol...
Molecule 1014 has energy difference of 56646.38472295274 kcal/mol; out of tolerance.
   Component bond differs by 3589.6204593673538 kcal/mol...
   Component angle differs by 49058.791188509436 kcal/mol...
   Component torsion differs by 3997.9663395688926 kcal/mol...
Molecule 1017 has energy difference of 93360.8366720726 kcal/mol; out of tolerance.
   Component bond differs by 6302.258600462192 kcal/mol...
   Component angle differs by 83546.27049903206 kcal/mol...
   Component torsion differs by 3514.8369860508187 kcal/mol...
Molecule 1019 has energy difference of 108894.270312666 kcal/mol; out of tolerance.
   Component bond differs by 7456.291640752865 kcal/mol...
   Component angle differs by 98227.77650456427 kcal/mol...
   Component torsion differs by 3214.1349651926425 kcal/mol...
Molecule 1020 has energy difference of 92485.42061976863 kcal/mol; out of tolerance.
   Component bond differs by 6713.316525340905 kcal/mol...
   Component angle differs by 78756.16331091466 kcal/mol...
   Component nb differs by 5.423870254365956 kcal/mol...
   Component torsion differs by 7021.364653767431 kcal/mol...
Molecule 1022 has energy difference of 148874.94471770863 kcal/mol; out of tolerance.
   Component bond differs by 9360.099497734382 kcal/mol...
   Component angle differs by 133889.8818602185 kcal/mol...
   Component nb differs by 6.731640291287174 kcal/mol...
   Component torsion differs by 5631.6950000470115 kcal/mol...
Molecule 1023 has energy difference of 130975.28971905152 kcal/mol; out of tolerance.
   Component bond differs by 7852.917825391505 kcal/mol...
   Component angle differs by 116670.69883085124 kcal/mol...
   Component torsion differs by 6454.676267163803 kcal/mol...
Molecule 1024 has energy difference of 144159.22935611595 kcal/mol; out of tolerance.
   Component bond differs by 8818.731137528088 kcal/mol...
   Component angle differs by 126963.56624990996 kcal/mol...
   Component nb differs by 44.68291671995608 kcal/mol...
   Component torsion differs by 8421.614885397832 kcal/mol...
Molecule 1030 has energy difference of 129143.08077174569 kcal/mol; out of tolerance.
   Component bond differs by 6648.059977968077 kcal/mol...
   Component angle differs by 118769.30617629521 kcal/mol...
   Component nb differs by 26.64903855935851 kcal/mol...
   Component torsion differs by 3752.3636560417895 kcal/mol...
Molecule 1033 has energy difference of 103844.60315971918 kcal/mol; out of tolerance.
   Component bond differs by 5416.775112282552 kcal/mol...
   Component angle differs by 98296.14300751916 kcal/mol...
   Component nb differs by 5.598961168455617 kcal/mol...
   Component torsion differs by 137.28400108591873 kcal/mol...
Molecule 1034 has energy difference of 159535.3536812907 kcal/mol; out of tolerance.
   Component bond differs by 10248.215942751 kcal/mol...
   Component angle differs by 146720.5222370827 kcal/mol...
   Component nb differs by 49.03644843284013 kcal/mol...
   Component torsion differs by 2615.6519498897937 kcal/mol...
Molecule 1039 has energy difference of 49009.13474061154 kcal/mol; out of tolerance.
   Component bond differs by 3234.015178248748 kcal/mol...
   Component angle differs by 41989.68417055628 kcal/mol...
   Component torsion differs by 3784.9724452552427 kcal/mol...
Molecule 1040 has energy difference of 121551.37759935364 kcal/mol; out of tolerance.
   Component bond differs by 6800.560767817687 kcal/mol...
   Component angle differs by 109850.30907293342 kcal/mol...
   Component nb differs by 11.894693591772217 kcal/mol...
   Component torsion differs by 4912.402452194294 kcal/mol...
Molecule 1041 has energy difference of 123257.46603563978 kcal/mol; out of tolerance.
   Component bond differs by 6602.712853111132 kcal/mol...
   Component angle differs by 113539.48588055353 kcal/mol...
   Component nb differs by 11.864753748978513 kcal/mol...
   Component torsion differs by 3127.132055724087 kcal/mol...
Molecule 1042 has energy difference of 93539.04624990484 kcal/mol; out of tolerance.
   Component bond differs by 5836.72938907981 kcal/mol...
   Component angle differs by 85184.51883704863 kcal/mol...
   Component nb differs by 8.869128351296668 kcal/mol...
   Component torsion differs by 2526.6671521277194 kcal/mol...
Molecule 1043 has energy difference of 130048.4534046974 kcal/mol; out of tolerance.
   Component bond differs by 9325.640507908944 kcal/mol...
   Component angle differs by 111949.72883613336 kcal/mol...
   Component nb differs by 16.5269594572117 kcal/mol...
   Component torsion differs by 8789.611020112294 kcal/mol...
Molecule 1044 has energy difference of 139647.35849267044 kcal/mol; out of tolerance.
   Component bond differs by 8866.521321456146 kcal/mol...
   Component angle differs by 122986.90409976579 kcal/mol...
   Component nb differs by 22.192537435845843 kcal/mol...
   Component torsion differs by 7816.125608884338 kcal/mol...
Molecule 1045 has energy difference of 86354.19750494532 kcal/mol; out of tolerance.
   Component bond differs by 5004.254765892339 kcal/mol...
   Component angle differs by 81178.1545970854 kcal/mol...
   Component torsion differs by 174.6550597815836 kcal/mol...
Molecule 1049 has energy difference of 112074.40894162579 kcal/mol; out of tolerance.
   Component bond differs by 6220.910636955918 kcal/mol...
   Component angle differs by 104744.84851720199 kcal/mol...
   Component nb differs by 5.217188930460752 kcal/mol...
   Component torsion differs by 1113.8669763983614 kcal/mol...
Molecule 1051 has energy difference of 154639.96573471653 kcal/mol; out of tolerance.
   Component bond differs by 8401.382672715255 kcal/mol...
   Component angle differs by 141728.27965004675 kcal/mol...
   Component nb differs by 5.812085275231232 kcal/mol...
   Component torsion differs by 4516.115497229751 kcal/mol...
Molecule 1052 has energy difference of 107692.49040058484 kcal/mol; out of tolerance.
   Component bond differs by 6813.679432398683 kcal/mol...
   Component angle differs by 97207.50678072585 kcal/mol...
   Component nb differs by 4.759589369777923 kcal/mol...
   Component torsion differs by 3676.0637768300994 kcal/mol...
Molecule 1053 has energy difference of 137330.65067186888 kcal/mol; out of tolerance.
   Component bond differs by 5848.251061383343 kcal/mol...
   Component angle differs by 130591.51179242316 kcal/mol...
   Component nb differs by 5.2057579187649585 kcal/mol...
   Component torsion differs by 896.0935759811792 kcal/mol...
Molecule 1055 has energy difference of 112541.36504737478 kcal/mol; out of tolerance.
   Component bond differs by 6075.598313587232 kcal/mol...
   Component angle differs by 103638.19656138758 kcal/mol...
   Component nb differs by 14.56610922148317 kcal/mol...
   Component torsion differs by 2842.136281621441 kcal/mol...
Molecule 1056 has energy difference of 100780.13475184506 kcal/mol; out of tolerance.
   Component bond differs by 5764.647899343391 kcal/mol...
   Component angle differs by 92048.6123315125 kcal/mol...
   Component nb differs by 52.26136923976705 kcal/mol...
   Component torsion differs by 3019.135890228935 kcal/mol...
Molecule 1057 has energy difference of 92096.81516440547 kcal/mol; out of tolerance.
   Component bond differs by 4617.503452305924 kcal/mol...
   Component angle differs by 86645.42524360836 kcal/mol...
   Component nb differs by 7.719762263185212 kcal/mol...
   Component torsion differs by 841.6062307543773 kcal/mol...
Molecule 1059 has energy difference of 126894.72791427516 kcal/mol; out of tolerance.
   Component bond differs by 7956.694317038096 kcal/mol...
   Component angle differs by 116638.45294334361 kcal/mol...
   Component nb differs by 4.985545819214904 kcal/mol...
   Component torsion differs by 2304.5661997126776 kcal/mol...
Molecule 1060 has energy difference of 83784.83923800342 kcal/mol; out of tolerance.
   Component bond differs by 5315.015530843681 kcal/mol...
   Component angle differs by 74815.45238818733 kcal/mol...
   Component torsion differs by 3653.1621735455874 kcal/mol...
Molecule 1061 has energy difference of 140415.37641631998 kcal/mol; out of tolerance.
   Component bond differs by 8543.959616720174 kcal/mol...
   Component angle differs by 130219.63892414859 kcal/mol...
   Component nb differs by 39.381887311499874 kcal/mol...
   Component torsion differs by 1691.159762762727 kcal/mol...
Molecule 1062 has energy difference of 146213.55114880632 kcal/mol; out of tolerance.
   Component bond differs by 7633.833704631064 kcal/mol...
   Component angle differs by 136485.90951979443 kcal/mol...
   Component nb differs by 64.60484761857327 kcal/mol...
   Component torsion differs by 2158.4127719994153 kcal/mol...
Molecule 1063 has energy difference of 124272.32017460559 kcal/mol; out of tolerance.
   Component bond differs by 6754.231314520024 kcal/mol...
   Component angle differs by 112390.6078105388 kcal/mol...
   Component nb differs by 12.908171135427356 kcal/mol...
   Component torsion differs by 5140.389220682174 kcal/mol...
Molecule 1064 has energy difference of 47316.41245286651 kcal/mol; out of tolerance.
   Component bond differs by 3053.588117588924 kcal/mol...
   Component angle differs by 40679.763724747696 kcal/mol...
   Component nb differs by 4.939127660219786 kcal/mol...
   Component torsion differs by 3587.9997381901135 kcal/mol...
Molecule 1065 has energy difference of 89854.0865542322 kcal/mol; out of tolerance.
   Component bond differs by 6229.626494108628 kcal/mol...
   Component angle differs by 81705.70349269001 kcal/mol...
   Component nb differs by 7.108928633172854 kcal/mol...
   Component torsion differs by 1925.8654960667336 kcal/mol...
Molecule 1068 has energy difference of 71885.31397073143 kcal/mol; out of tolerance.
   Component bond differs by 4473.349977718559 kcal/mol...
   Component angle differs by 63419.170204509304 kcal/mol...
   Component nb differs by 7.126951298149932 kcal/mol...
   Component torsion differs by 3999.9207398017084 kcal/mol...
Molecule 1069 has energy difference of 71879.62191859099 kcal/mol; out of tolerance.
   Component bond differs by 4471.646574249768 kcal/mol...
   Component angle differs by 63414.883820158764 kcal/mol...
   Component nb differs by 6.826702138176899 kcal/mol...
   Component torsion differs by 3999.9182263206303 kcal/mol...
Molecule 1070 has energy difference of 100813.99488585214 kcal/mol; out of tolerance.
   Component bond differs by 6056.530197757241 kcal/mol...
   Component angle differs by 92207.03478728104 kcal/mol...
   Component nb differs by 4.203959151193498 kcal/mol...
   Component torsion differs by 2554.633859965048 kcal/mol...
Molecule 1071 has energy difference of 120322.11020296736 kcal/mol; out of tolerance.
   Component bond differs by 6378.163069563134 kcal/mol...
   Component angle differs by 111904.00482621166 kcal/mol...
   Component nb differs by 17.092053579385396 kcal/mol...
   Component torsion differs by 2057.034360771954 kcal/mol...
Molecule 1072 has energy difference of 127072.7606971048 kcal/mol; out of tolerance.
   Component bond differs by 8636.497206824712 kcal/mol...
   Component angle differs by 114327.93357694999 kcal/mol...
   Component nb differs by 10.640319736020514 kcal/mol...
   Component torsion differs by 4118.970233066103 kcal/mol...
Molecule 1073 has energy difference of 173308.811676531 kcal/mol; out of tolerance.
   Component bond differs by 9109.15655167176 kcal/mol...
   Component angle differs by 163321.1913823063 kcal/mol...
   Component nb differs by 121.98327763790402 kcal/mol...
   Component torsion differs by 1000.4470201908256 kcal/mol...
Molecule 1075 has energy difference of 140330.82588684445 kcal/mol; out of tolerance.
   Component bond differs by 6810.011901588642 kcal/mol...
   Component angle differs by 131819.02398232542 kcal/mol...
   Component nb differs by 11.713659032530654 kcal/mol...
   Component torsion differs by 1713.503661962935 kcal/mol...
Molecule 1076 has energy difference of 99099.48473592968 kcal/mol; out of tolerance.
   Component bond differs by 6535.932537070495 kcal/mol...
   Component angle differs by 89310.81095457134 kcal/mol...
   Component nb differs by 9.984364504625063 kcal/mol...
   Component torsion differs by 3262.7256087924648 kcal/mol...
Molecule 1077 has energy difference of 75343.92263583245 kcal/mol; out of tolerance.
   Component bond differs by 5348.660826032617 kcal/mol...
   Component angle differs by 68182.69306896301 kcal/mol...
   Component nb differs by 126.81605868404323 kcal/mol...
   Component torsion differs by 1939.384799520871 kcal/mol...
Molecule 1078 has energy difference of 106486.90263425131 kcal/mol; out of tolerance.
   Component bond differs by 6580.001443284085 kcal/mol...
   Component angle differs by 97068.6813356625 kcal/mol...
   Component nb differs by 5.214755485230926 kcal/mol...
   Component torsion differs by 2843.4346107899332 kcal/mol...
Molecule 1079 has energy difference of 105938.96248012029 kcal/mol; out of tolerance.
   Component bond differs by 6446.522972521369 kcal/mol...
   Component angle differs by 95486.07727693056 kcal/mol...
   Component torsion differs by 4010.163171991964 kcal/mol...
Molecule 1082 has energy difference of 211669.15342849994 kcal/mol; out of tolerance.
   Component bond differs by 13536.090836936557 kcal/mol...
   Component angle differs by 191076.10459223043 kcal/mol...
   Component nb differs by 28.786236416601042 kcal/mol...
   Component torsion differs by 7085.744235749554 kcal/mol...
Molecule 1083 has energy difference of 99286.57050373161 kcal/mol; out of tolerance.
   Component bond differs by 7333.26828172106 kcal/mol...
   Component angle differs by 87107.40994412317 kcal/mol...
   Component nb differs by 27.033691511993272 kcal/mol...
   Component torsion differs by 4872.925969399376 kcal/mol...
Molecule 1087 has energy difference of 145000.47397901665 kcal/mol; out of tolerance.
   Component bond differs by 9467.032368931343 kcal/mol...
   Component angle differs by 129919.16972221839 kcal/mol...
   Component nb differs by 14.994483985523928 kcal/mol...
   Component torsion differs by 5629.266371852434 kcal/mol...
Molecule 1089 has energy difference of 161652.8812479837 kcal/mol; out of tolerance.
   Component bond differs by 10799.118688270713 kcal/mol...
   Component angle differs by 147995.06218429658 kcal/mol...
   Component nb differs by 15.051264134898759 kcal/mol...
   Component torsion differs by 2873.751639551315 kcal/mol...
Molecule 1091 has energy difference of 115733.5842471434 kcal/mol; out of tolerance.
   Component bond differs by 8317.379507463125 kcal/mol...
   Component angle differs by 102720.98616539054 kcal/mol...
   Component nb differs by 35.958833662647116 kcal/mol...
   Component torsion differs by 4731.177407952369 kcal/mol...
Molecule 1093 has energy difference of 104642.74949623825 kcal/mol; out of tolerance.
   Component bond differs by 6346.879300664626 kcal/mol...
   Component angle differs by 94548.54789719373 kcal/mol...
   Component nb differs by 10.782701486256077 kcal/mol...
   Component torsion differs by 3758.104999866143 kcal/mol...
Molecule 1096 has energy difference of 129977.43423288806 kcal/mol; out of tolerance.
   Component bond differs by 7276.1296298239995 kcal/mol...
   Component angle differs by 121198.92621581422 kcal/mol...
   Component nb differs by 18.510599244429304 kcal/mol...
   Component torsion differs by 1520.888986494292 kcal/mol...
Molecule 1099 has energy difference of 137110.400930418 kcal/mol; out of tolerance.
   Component bond differs by 7158.474448564112 kcal/mol...
   Component angle differs by 127139.6514662711 kcal/mol...
   Component nb differs by 9.85787487458304 kcal/mol...
   Component torsion differs by 2822.1328904574066 kcal/mol...
Molecule 1100 has energy difference of 155661.73966235877 kcal/mol; out of tolerance.
   Component bond differs by 9574.725528037701 kcal/mol...
   Component angle differs by 143145.85630671683 kcal/mol...
   Component nb differs by 29.1923650576565 kcal/mol...
   Component torsion differs by 2970.3501926618924 kcal/mol...
Molecule 1101 has energy difference of 69960.63592822205 kcal/mol; out of tolerance.
   Component bond differs by 3780.9463322320794 kcal/mol...
   Component angle differs by 64649.308984506235 kcal/mol...
   Component torsion differs by 1531.9241250597383 kcal/mol...
Molecule 1103 has energy difference of 113723.09712943049 kcal/mol; out of tolerance.
   Component bond differs by 7563.693912092415 kcal/mol...
   Component angle differs by 98744.74038755264 kcal/mol...
   Component nb differs by 6.986895139814446 kcal/mol...
   Component torsion differs by 7421.649724925274 kcal/mol...
Molecule 1104 has energy difference of 103007.04995656922 kcal/mol; out of tolerance.
   Component bond differs by 7301.356589148019 kcal/mol...
   Component angle differs by 92298.78890246358 kcal/mol...
   Component nb differs by 36.7425695347466 kcal/mol...
   Component torsion differs by 3443.6470344923664 kcal/mol...
Molecule 1105 has energy difference of 65373.74298385601 kcal/mol; out of tolerance.
   Component bond differs by 4182.03166382173 kcal/mol...
   Component angle differs by 59618.19984602983 kcal/mol...
   Component nb differs by 25.826271315193463 kcal/mol...
   Component torsion differs by 1599.3377453196426 kcal/mol...
Molecule 1106 has energy difference of 102973.8480772561 kcal/mol; out of tolerance.
   Component bond differs by 4967.096685213195 kcal/mol...
   Component angle differs by 96536.02158346873 kcal/mol...
   Component nb differs by 4.759764446369865 kcal/mol...
   Component torsion differs by 1475.4895730205642 kcal/mol...
Molecule 1110 has energy difference of 76358.6736120672 kcal/mol; out of tolerance.
   Component bond differs by 4878.8899881759535 kcal/mol...
   Component angle differs by 70551.45556010806 kcal/mol...
   Component nb differs by 6.667824980060617 kcal/mol...
   Component torsion differs by 934.9958887632652 kcal/mol...
Molecule 1112 has energy difference of 110957.35165063929 kcal/mol; out of tolerance.
   Component bond differs by 6289.302052296041 kcal/mol...
   Component angle differs by 101967.10206881724 kcal/mol...
   Component nb differs by 7.598781281076952 kcal/mol...
   Component torsion differs by 2708.5463108070912 kcal/mol...
Molecule 1115 has energy difference of 118470.65963933154 kcal/mol; out of tolerance.
   Component bond differs by 8692.981348508825 kcal/mol...
   Component angle differs by 105891.10826955237 kcal/mol...
   Component nb differs by 31.887204420217003 kcal/mol...
   Component torsion differs by 3918.457225690572 kcal/mol...
Molecule 1117 has energy difference of 156408.16472092282 kcal/mol; out of tolerance.
   Component bond differs by 9119.021422169057 kcal/mol...
   Component angle differs by 144321.5379501097 kcal/mol...
   Component nb differs by 209.68067803832332 kcal/mol...
   Component torsion differs by 3177.2860266823877 kcal/mol...
Molecule 1120 has energy difference of 73005.97854886124 kcal/mol; out of tolerance.
   Component bond differs by 4906.323964761493 kcal/mol...
   Component angle differs by 65124.17138057306 kcal/mol...
   Component torsion differs by 2974.9655234571596 kcal/mol...
Molecule 1123 has energy difference of 152133.38082281736 kcal/mol; out of tolerance.
   Component bond differs by 9644.57689095582 kcal/mol...
   Component angle differs by 134608.7817798063 kcal/mol...
   Component nb differs by 16.895268113990966 kcal/mol...
   Component torsion differs by 7896.917420169246 kcal/mol...
Molecule 1125 has energy difference of 116250.90297064546 kcal/mol; out of tolerance.
   Component bond differs by 8775.148310405451 kcal/mol...
   Component angle differs by 103052.46776915659 kcal/mol...
   Component nb differs by 6.67733635901555 kcal/mol...
   Component torsion differs by 4429.964227442439 kcal/mol...
Molecule 1127 has energy difference of 110038.56418921433 kcal/mol; out of tolerance.
   Component bond differs by 7303.262731479412 kcal/mol...
   Component angle differs by 100145.33882644335 kcal/mol...
   Component torsion differs by 2593.697621682834 kcal/mol...
Molecule 1128 has energy difference of 23746.106406124294 kcal/mol; out of tolerance.
   Component bond differs by 1523.371398244799 kcal/mol...
   Component angle differs by 22059.374596932426 kcal/mol...
   Component torsion differs by 164.11499409045837 kcal/mol...
Molecule 1130 has energy difference of 119426.10092960684 kcal/mol; out of tolerance.
   Component bond differs by 6899.1156001396175 kcal/mol...
   Component angle differs by 106477.42154467132 kcal/mol...
   Component nb differs by 38.40495528343286 kcal/mol...
   Component torsion differs by 6087.968740079324 kcal/mol...
Molecule 1132 has energy difference of 165748.46535845593 kcal/mol; out of tolerance.
   Component bond differs by 11451.26852525992 kcal/mol...
   Component angle differs by 151241.74495394086 kcal/mol...
   Component nb differs by 37.59580548713073 kcal/mol...
   Component torsion differs by 3093.047684742277 kcal/mol...
Molecule 1143 has energy difference of 99945.07456108376 kcal/mol; out of tolerance.
   Component bond differs by 5220.2409260776385 kcal/mol...
   Component angle differs by 91523.94300682168 kcal/mol...
   Component nb differs by 25.5946360591404 kcal/mol...
   Component torsion differs by 3226.48526424359 kcal/mol...
Molecule 1144 has energy difference of 150941.6848886866 kcal/mol; out of tolerance.
   Component bond differs by 8892.901938900604 kcal/mol...
   Component angle differs by 139747.9932764076 kcal/mol...
   Component nb differs by 30.890167868329463 kcal/mol...
   Component torsion differs by 2331.6798412467115 kcal/mol...
Molecule 1145 has energy difference of 88884.80762804496 kcal/mol; out of tolerance.
   Component bond differs by 4613.030126131922 kcal/mol...
   Component angle differs by 82884.25099401732 kcal/mol...
   Component torsion differs by 1391.3633917094335 kcal/mol...
Molecule 1146 has energy difference of 146154.72599614988 kcal/mol; out of tolerance.
   Component bond differs by 8411.737883213034 kcal/mol...
   Component angle differs by 135384.45357405802 kcal/mol...
   Component nb differs by 5.744157179761915 kcal/mol...
   Component torsion differs by 2364.2786960585795 kcal/mol...
Molecule 1153 has energy difference of 119122.31931203278 kcal/mol; out of tolerance.
   Component bond differs by 7180.010318311085 kcal/mol...
   Component angle differs by 107085.77524540044 kcal/mol...
   Component nb differs by 5.754714440783663 kcal/mol...
   Component torsion differs by 4862.288462762026 kcal/mol...
Molecule 1154 has energy difference of 132735.65608718357 kcal/mol; out of tolerance.
   Component bond differs by 6099.203285978578 kcal/mol...
   Component angle differs by 124326.9030496654 kcal/mol...
   Component nb differs by 9.949789761805148 kcal/mol...
   Component torsion differs by 2319.499541301407 kcal/mol...
Molecule 1156 has energy difference of 82094.54666739574 kcal/mol; out of tolerance.
   Component bond differs by 6156.115883177767 kcal/mol...
   Component angle differs by 74401.76562152739 kcal/mol...
   Component nb differs by 11.038679880358506 kcal/mol...
   Component torsion differs by 1547.7038425709381 kcal/mol...
Molecule 1158 has energy difference of 98851.91891654991 kcal/mol; out of tolerance.
   Component bond differs by 6553.8197629797805 kcal/mol...
   Component angle differs by 86887.65418926672 kcal/mol...
   Component torsion differs by 5409.67234270435 kcal/mol...
Molecule 1161 has energy difference of 176087.8552937866 kcal/mol; out of tolerance.
   Component bond differs by 9354.461812831394 kcal/mol...
   Component angle differs by 162681.82329637307 kcal/mol...
   Component nb differs by 21.784104577571593 kcal/mol...
   Component torsion differs by 4073.354289159707 kcal/mol...
Molecule 1166 has energy difference of 149342.63388197188 kcal/mol; out of tolerance.
   Component bond differs by 8126.338647342033 kcal/mol...
   Component angle differs by 138252.56540403856 kcal/mol...
   Component nb differs by 13.471892048128337 kcal/mol...
   Component torsion differs by 2977.201722639436 kcal/mol...
Molecule 1167 has energy difference of 142961.55964958796 kcal/mol; out of tolerance.
   Component bond differs by 9923.63770005187 kcal/mol...
   Component angle differs by 127994.13599221017 kcal/mol...
   Component torsion differs by 5046.04634616709 kcal/mol...
Molecule 1168 has energy difference of 100635.08971791017 kcal/mol; out of tolerance.
   Component bond differs by 5943.778883615872 kcal/mol...
   Component angle differs by 91261.14534261156 kcal/mol...
   Component torsion differs by 3431.4485438692254 kcal/mol...
Molecule 1169 has energy difference of 125384.03738666826 kcal/mol; out of tolerance.
   Component bond differs by 8248.072252316239 kcal/mol...
   Component angle differs by 112177.62523093776 kcal/mol...
   Component nb differs by 7.755295229441588 kcal/mol...
   Component torsion differs by 4966.095198643692 kcal/mol...
Molecule 1172 has energy difference of 70049.37803563438 kcal/mol; out of tolerance.
   Component bond differs by 4535.149812227001 kcal/mol...
   Component angle differs by 63938.27110835113 kcal/mol...
   Component nb differs by 8.016962334810914 kcal/mol...
   Component torsion differs by 1583.9740773910503 kcal/mol...
Molecule 1173 has energy difference of 131614.41901423794 kcal/mol; out of tolerance.
   Component bond differs by 9001.420900064164 kcal/mol...
   Component angle differs by 117821.68760397972 kcal/mol...
   Component nb differs by 27.990791046382604 kcal/mol...
   Component torsion differs by 4819.301301240406 kcal/mol...
Molecule 1175 has energy difference of 138142.08540308793 kcal/mol; out of tolerance.
   Component bond differs by 8918.276600926652 kcal/mol...
   Component angle differs by 123578.9793040319 kcal/mol...
   Component nb differs by 13.585206470688762 kcal/mol...
   Component torsion differs by 5658.414704600048 kcal/mol...
Molecule 1177 has energy difference of 142315.26746988972 kcal/mol; out of tolerance.
   Component bond differs by 9120.468949242493 kcal/mol...
   Component angle differs by 126809.92051615489 kcal/mol...
   Component torsion differs by 6388.847220298082 kcal/mol...
Molecule 1178 has energy difference of 84047.18313881937 kcal/mol; out of tolerance.
   Component bond differs by 5374.9097891302235 kcal/mol...
   Component angle differs by 77615.24470416164 kcal/mol...
   Component nb differs by 8.508783187757501 kcal/mol...
   Component torsion differs by 1065.5374287152697 kcal/mol...
Molecule 1179 has energy difference of 112537.68119923177 kcal/mol; out of tolerance.
   Component bond differs by 6118.601221158138 kcal/mol...
   Component angle differs by 101824.67965222291 kcal/mol...
   Component nb differs by 205.59767647353183 kcal/mol...
   Component torsion differs by 4799.998002324257 kcal/mol...
Molecule 1184 has energy difference of 153608.38030343672 kcal/mol; out of tolerance.
   Component bond differs by 9679.117391954454 kcal/mol...
   Component angle differs by 139758.37657383073 kcal/mol...
   Component nb differs by 15.333086747528318 kcal/mol...
   Component torsion differs by 4186.219424399038 kcal/mol...
Molecule 1185 has energy difference of 105135.7264308937 kcal/mol; out of tolerance.
   Component bond differs by 5414.906070795643 kcal/mol...
   Component angle differs by 95818.79368225529 kcal/mol...
   Component torsion differs by 3900.3510407453928 kcal/mol...
Molecule 1189 has energy difference of 163668.81919400799 kcal/mol; out of tolerance.
   Component bond differs by 9559.268566776605 kcal/mol...
   Component angle differs by 150492.2300114349 kcal/mol...
   Component nb differs by 56.02912116344201 kcal/mol...
   Component torsion differs by 3673.3497369598913 kcal/mol...
Molecule 1190 has energy difference of 103291.8475782119 kcal/mol; out of tolerance.
   Component bond differs by 6169.603212733097 kcal/mol...
   Component angle differs by 92808.0036873115 kcal/mol...
   Component nb differs by 5.456879766546214 kcal/mol...
   Component torsion differs by 4319.697557933855 kcal/mol...
Molecule 1196 has energy difference of 128787.65294624875 kcal/mol; out of tolerance.
   Component bond differs by 7354.43772665122 kcal/mol...
   Component angle differs by 116970.58965560881 kcal/mol...
   Component torsion differs by 4465.135344339868 kcal/mol...
Molecule 1197 has energy difference of 133650.41479047682 kcal/mol; out of tolerance.
   Component bond differs by 6796.3229911381795 kcal/mol...
   Component angle differs by 124090.39227430888 kcal/mol...
   Component nb differs by 27.03110813563397 kcal/mol...
   Component torsion differs by 2790.730633165364 kcal/mol...
Molecule 1198 has energy difference of 104294.67050792732 kcal/mol; out of tolerance.
   Component bond differs by 6257.165771464462 kcal/mol...
   Component angle differs by 95953.6212960062 kcal/mol...
   Component nb differs by 9.16410655231846 kcal/mol...
   Component torsion differs by 2093.047547008971 kcal/mol...
Molecule 1200 has energy difference of 196226.82773512127 kcal/mol; out of tolerance.
   Component bond differs by 13075.02089703059 kcal/mol...
   Component angle differs by 177580.45646948967 kcal/mol...
   Component nb differs by 53.97328734574537 kcal/mol...
   Component torsion differs by 5625.323655946749 kcal/mol...
Molecule 1201 has energy difference of 114524.3325951448 kcal/mol; out of tolerance.
   Component bond differs by 5884.903041077048 kcal/mol...
   Component angle differs by 101904.52852841109 kcal/mol...
   Component nb differs by 33.096092983539805 kcal/mol...
   Component torsion differs by 6767.997118640232 kcal/mol...
Molecule 1202 has energy difference of 108637.49732676588 kcal/mol; out of tolerance.
   Component bond differs by 5663.622309991554 kcal/mol...
   Component angle differs by 99780.61821445641 kcal/mol...
   Component nb differs by 9.154057145762593 kcal/mol...
   Component torsion differs by 3202.4108594636796 kcal/mol...
Molecule 1204 has energy difference of 121565.28103327942 kcal/mol; out of tolerance.
   Component bond differs by 7570.354716649855 kcal/mol...
   Component angle differs by 106705.49856437248 kcal/mol...
   Component torsion differs by 7286.89367008412 kcal/mol...
Molecule 1208 has energy difference of 127115.43521476722 kcal/mol; out of tolerance.
   Component bond differs by 7824.169537905406 kcal/mol...
   Component angle differs by 116185.00503076306 kcal/mol...
   Component nb differs by 11.411700243274906 kcal/mol...
   Component torsion differs by 3117.6723463420444 kcal/mol...
Molecule 1209 has energy difference of 155506.42319027556 kcal/mol; out of tolerance.
   Component bond differs by 8417.439587784344 kcal/mol...
   Component angle differs by 142418.47838870483 kcal/mol...
   Component nb differs by 20.35456888275936 kcal/mol...
   Component torsion differs by 4690.859782669136 kcal/mol...
Molecule 1210 has energy difference of 109786.3446150283 kcal/mol; out of tolerance.
   Component bond differs by 6417.965600721167 kcal/mol...
   Component angle differs by 100297.86297685152 kcal/mol...
   Component nb differs by 11.254563782969878 kcal/mol...
   Component torsion differs by 3081.770601238568 kcal/mol...
Molecule 1211 has energy difference of 74039.62230205174 kcal/mol; out of tolerance.
   Component bond differs by 4839.846265767956 kcal/mol...
   Component angle differs by 65388.66991464561 kcal/mol...
   Component torsion differs by 3809.712515332073 kcal/mol...
Molecule 1214 has energy difference of 55580.56942723309 kcal/mol; out of tolerance.
   Component bond differs by 2971.418560487279 kcal/mol...
   Component angle differs by 51739.083580325794 kcal/mol...
   Component torsion differs by 869.1746190463741 kcal/mol...
Molecule 1216 has energy difference of 140705.224106676 kcal/mol; out of tolerance.
   Component bond differs by 8768.389370255481 kcal/mol...
   Component angle differs by 126860.99590714218 kcal/mol...
   Component nb differs by 34.00058092694605 kcal/mol...
   Component torsion differs by 5109.839410205257 kcal/mol...
Molecule 1221 has energy difference of 116599.55713383997 kcal/mol; out of tolerance.
   Component bond differs by 7108.247639718776 kcal/mol...
   Component angle differs by 107585.16055014268 kcal/mol...
   Component nb differs by 13.309575088863447 kcal/mol...
   Component torsion differs by 1919.458519067372 kcal/mol...
Molecule 1222 has energy difference of 143555.0965487204 kcal/mol; out of tolerance.
   Component bond differs by 10599.071912954005 kcal/mol...
   Component angle differs by 127857.31188411107 kcal/mol...
   Component nb differs by 65.94346072579263 kcal/mol...
   Component torsion differs by 5164.656212381129 kcal/mol...
Molecule 1223 has energy difference of 87309.08066942725 kcal/mol; out of tolerance.
   Component bond differs by 4241.799236139854 kcal/mol...
   Component angle differs by 78270.57568670045 kcal/mol...
   Component torsion differs by 4798.758409514832 kcal/mol...
Molecule 1224 has energy difference of 148043.03888893116 kcal/mol; out of tolerance.
   Component bond differs by 9693.154245298372 kcal/mol...
   Component angle differs by 133050.870645223 kcal/mol...
   Component nb differs by 17.615572016180494 kcal/mol...
   Component torsion differs by 5316.629570425912 kcal/mol...
Molecule 1225 has energy difference of 75664.03056773162 kcal/mol; out of tolerance.
   Component bond differs by 4320.042647426488 kcal/mol...
   Component angle differs by 65753.11015823518 kcal/mol...
   Component nb differs by 12.564623911182835 kcal/mol...
   Component torsion differs by 5603.442385981136 kcal/mol...
Molecule 1226 has energy difference of 85900.57669246978 kcal/mol; out of tolerance.
   Component bond differs by 4383.772244453934 kcal/mol...
   Component angle differs by 79100.69691279005 kcal/mol...
   Component torsion differs by 2419.685103149708 kcal/mol...
Molecule 1228 has energy difference of 171425.64710004648 kcal/mol; out of tolerance.
   Component bond differs by 11837.351604406898 kcal/mol...
   Component angle differs by 154921.35301276346 kcal/mol...
   Component nb differs by 19.78793350902585 kcal/mol...
   Component torsion differs by 4686.730416385138 kcal/mol...
Molecule 1231 has energy difference of 69037.14761188664 kcal/mol; out of tolerance.
   Component bond differs by 4433.654849129014 kcal/mol...
   Component angle differs by 61742.20738797983 kcal/mol...
   Component nb differs by 7.768935522777654 kcal/mol...
   Component torsion differs by 2869.054310300579 kcal/mol...
Molecule 1233 has energy difference of 77271.65412899245 kcal/mol; out of tolerance.
   Component bond differs by 4361.704543631884 kcal/mol...
   Component angle differs by 68870.7058702152 kcal/mol...
   Component nb differs by 4.2084905155381875 kcal/mol...
   Component torsion differs by 4043.4522056609167 kcal/mol...
Molecule 1234 has energy difference of 147200.62806164342 kcal/mol; out of tolerance.
   Component bond differs by 8810.594168402988 kcal/mol...
   Component angle differs by 133400.84491552608 kcal/mol...
   Component nb differs by 6.82998374929228 kcal/mol...
   Component torsion differs by 4996.01896146366 kcal/mol...
Molecule 1237 has energy difference of 83913.02983000713 kcal/mol; out of tolerance.
   Component bond differs by 5754.514014282491 kcal/mol...
   Component angle differs by 73517.23449324945 kcal/mol...
   Component torsion differs by 4642.310002522484 kcal/mol...
Molecule 1238 has energy difference of 142099.64461387313 kcal/mol; out of tolerance.
   Component bond differs by 9437.215373622592 kcal/mol...
   Component angle differs by 128173.90907559836 kcal/mol...
   Component nb differs by 54.562885228052465 kcal/mol...
   Component torsion differs by 4543.083049880237 kcal/mol...
Molecule 1240 has energy difference of 135409.24782899107 kcal/mol; out of tolerance.
   Component bond differs by 8716.04205354624 kcal/mol...
   Component angle differs by 122731.25810687442 kcal/mol...
   Component nb differs by 18.86172446101335 kcal/mol...
   Component torsion differs by 3980.8093930314003 kcal/mol...
Molecule 1241 has energy difference of 107399.25760209386 kcal/mol; out of tolerance.
   Component bond differs by 6051.467738862649 kcal/mol...
   Component angle differs by 97163.98522105737 kcal/mol...
   Component nb differs by 16.546157249722775 kcal/mol...
   Component torsion differs by 4200.350799423568 kcal/mol...
Molecule 1242 has energy difference of 143345.42762604903 kcal/mol; out of tolerance.
   Component bond differs by 8683.823061635094 kcal/mol...
   Component angle differs by 130208.21433530941 kcal/mol...
   Component nb differs by 8.203871227929177 kcal/mol...
   Component torsion differs by 4461.594100332457 kcal/mol...
Molecule 1247 has energy difference of 104701.33130343453 kcal/mol; out of tolerance.
   Component bond differs by 4967.366827972531 kcal/mol...
   Component angle differs by 98846.45080972914 kcal/mol...
   Component nb differs by 11.35169435385136 kcal/mol...
   Component torsion differs by 898.865360086714 kcal/mol...
Molecule 1248 has energy difference of 113274.30528416972 kcal/mol; out of tolerance.
   Component bond differs by 8130.080041493645 kcal/mol...
   Component angle differs by 100036.19652773961 kcal/mol...
   Component nb differs by 4.265797945824215 kcal/mol...
   Component torsion differs by 5112.294512882307 kcal/mol...
Molecule 1249 has energy difference of 57317.26897526423 kcal/mol; out of tolerance.
   Component bond differs by 4079.193895980503 kcal/mol...
   Component angle differs by 51023.19139460391 kcal/mol...
   Component nb differs by 8.134567895049091 kcal/mol...
   Component torsion differs by 2223.018252574867 kcal/mol...
Molecule 1252 has energy difference of 173823.94112816537 kcal/mol; out of tolerance.
   Component bond differs by 10781.687688161086 kcal/mol...
   Component angle differs by 159980.99837728162 kcal/mol...
   Component nb differs by 38.30601503906524 kcal/mol...
   Component torsion differs by 3099.5610777617544 kcal/mol...
Molecule 1253 has energy difference of 129728.5717284649 kcal/mol; out of tolerance.
   Component bond differs by 6618.689366340134 kcal/mol...
   Component angle differs by 122833.13380403291 kcal/mol...
   Component nb differs by 11.784675057514267 kcal/mol...
   Component torsion differs by 288.5332331493711 kcal/mol...
Molecule 1254 has energy difference of 143634.45564655802 kcal/mol; out of tolerance.
   Component bond differs by 7730.348640169941 kcal/mol...
   Component angle differs by 131637.55932897027 kcal/mol...
   Component nb differs by 16.381885827811626 kcal/mol...
   Component torsion differs by 4282.929563245632 kcal/mol...
Molecule 1258 has energy difference of 124957.76006551308 kcal/mol; out of tolerance.
   Component bond differs by 6227.4107380385 kcal/mol...
   Component angle differs by 116307.70691621 kcal/mol...
   Component nb differs by 10.46681923789982 kcal/mol...
   Component torsion differs by 2433.1092305024868 kcal/mol...
Molecule 1259 has energy difference of 84522.33066697934 kcal/mol; out of tolerance.
   Component bond differs by 4927.312579081839 kcal/mol...
   Component angle differs by 78695.96249918014 kcal/mol...
   Component nb differs by 6.097385256099985 kcal/mol...
   Component torsion differs by 905.1529739734666 kcal/mol...
Molecule 1264 has energy difference of 118462.5640290568 kcal/mol; out of tolerance.
   Component bond differs by 6363.816342634097 kcal/mol...
   Component angle differs by 109730.03374230985 kcal/mol...
   Component nb differs by 30.96011984991052 kcal/mol...
   Component torsion differs by 2399.6740639627496 kcal/mol...
Molecule 1266 has energy difference of 155482.7498279318 kcal/mol; out of tolerance.
   Component bond differs by 9828.247095657272 kcal/mol...
   Component angle differs by 138513.86147670072 kcal/mol...
   Component nb differs by 7.351492920481691 kcal/mol...
   Component torsion differs by 7147.99274849427 kcal/mol...
Molecule 1270 has energy difference of 160053.21438102153 kcal/mol; out of tolerance.
   Component bond differs by 10036.715074035386 kcal/mol...
   Component angle differs by 144150.9153095688 kcal/mol...
   Component nb differs by 28.06767393947969 kcal/mol...
   Component torsion differs by 5893.651671356846 kcal/mol...
Molecule 1272 has energy difference of 98652.42875172335 kcal/mol; out of tolerance.
   Component bond differs by 5327.682781117909 kcal/mol...
   Component angle differs by 93015.69239343617 kcal/mol...
   Component nb differs by 28.383323136735314 kcal/mol...
   Component torsion differs by 337.4369003059975 kcal/mol...
Molecule 1275 has energy difference of 133475.7839455859 kcal/mol; out of tolerance.
   Component bond differs by 7085.294838776284 kcal/mol...
   Component angle differs by 119615.56836714633 kcal/mol...
   Component torsion differs by 6773.234316754875 kcal/mol...
Molecule 1278 has energy difference of 46708.838013057524 kcal/mol; out of tolerance.
   Component bond differs by 3436.891431791403 kcal/mol...
   Component angle differs by 41657.00529729024 kcal/mol...
   Component nb differs by 6.7679378635909995 kcal/mol...
   Component torsion differs by 1621.7092218394698 kcal/mol...
Molecule 1281 has energy difference of 99101.9931812414 kcal/mol; out of tolerance.
   Component bond differs by 5327.674090986665 kcal/mol...
   Component angle differs by 89154.60659562187 kcal/mol...
   Component torsion differs by 4621.699955120058 kcal/mol...
Molecule 1282 has energy difference of 133608.88261631553 kcal/mol; out of tolerance.
   Component bond differs by 7558.132214399759 kcal/mol...
   Component angle differs by 121152.30239834024 kcal/mol...
   Component nb differs by 8.91976097732114 kcal/mol...
   Component torsion differs by 4907.367764552878 kcal/mol...
Molecule 1284 has energy difference of 148919.6804929975 kcal/mol; out of tolerance.
   Component bond differs by 7880.139459982992 kcal/mol...
   Component angle differs by 137478.53145316578 kcal/mol...
   Component nb differs by 7.443151205735722 kcal/mol...
   Component torsion differs by 3568.4527310544695 kcal/mol...
Molecule 1286 has energy difference of 176942.792731833 kcal/mol; out of tolerance.
   Component bond differs by 11234.985620009074 kcal/mol...
   Component angle differs by 162362.77858849295 kcal/mol...
   Component nb differs by 26.819945482704156 kcal/mol...
   Component torsion differs by 3371.848468813675 kcal/mol...
Molecule 1287 has energy difference of 139195.46931384676 kcal/mol; out of tolerance.
   Component bond differs by 7293.77700679809 kcal/mol...
   Component angle differs by 126656.49115043666 kcal/mol...
   Component nb differs by 6.711092348731399 kcal/mol...
   Component torsion differs by 5251.912248960734 kcal/mol...
Molecule 1290 has energy difference of 203259.12882713633 kcal/mol; out of tolerance.
   Component bond differs by 10627.217354068733 kcal/mol...
   Component angle differs by 192324.15340458282 kcal/mol...
   Component nb differs by 19.83703248807528 kcal/mol...
   Component torsion differs by 327.59510097284704 kcal/mol...
Molecule 1292 has energy difference of 125926.82113492914 kcal/mol; out of tolerance.
   Component bond differs by 7669.081456195067 kcal/mol...
   Component angle differs by 113786.41973434728 kcal/mol...
   Component nb differs by 138.6069733922568 kcal/mol...
   Component torsion differs by 4609.926917779063 kcal/mol...
Molecule 1299 has energy difference of 128636.0926223727 kcal/mol; out of tolerance.
   Component bond differs by 7504.454513620815 kcal/mol...
   Component angle differs by 116094.52027945018 kcal/mol...
   Component nb differs by 6.67080007615254 kcal/mol...
   Component torsion differs by 5043.788629377873 kcal/mol...
Molecule 1300 has energy difference of 84121.43259460991 kcal/mol; out of tolerance.
   Component bond differs by 5872.215390395681 kcal/mol...
   Component angle differs by 74547.3829322826 kcal/mol...
   Component nb differs by 15.834130749398376 kcal/mol...
   Component torsion differs by 3717.6684026810326 kcal/mol...
Molecule 1301 has energy difference of 114898.38670429842 kcal/mol; out of tolerance.
   Component bond differs by 7756.492413722457 kcal/mol...
   Component angle differs by 102844.27041527072 kcal/mol...
   Component nb differs by 21.518402548685888 kcal/mol...
   Component torsion differs by 4319.142277853952 kcal/mol...
Molecule 1303 has energy difference of 40662.894026997325 kcal/mol; out of tolerance.
   Component bond differs by 2452.9159791979564 kcal/mol...
   Component angle differs by 34021.38481978204 kcal/mol...
   Component torsion differs by 4187.976514436988 kcal/mol...
Molecule 1306 has energy difference of 71030.31375044808 kcal/mol; out of tolerance.
   Component bond differs by 3564.469854298254 kcal/mol...
   Component angle differs by 63407.2103373309 kcal/mol...
   Component torsion differs by 4061.7009167561305 kcal/mol...
Molecule 1308 has energy difference of 110751.95560861357 kcal/mol; out of tolerance.
   Component bond differs by 7281.617672124037 kcal/mol...
   Component angle differs by 100257.98415797626 kcal/mol...
   Component nb differs by 17.412302106841626 kcal/mol...
   Component torsion differs by 3229.7660806201097 kcal/mol...
Molecule 1309 has energy difference of 84361.82778770954 kcal/mol; out of tolerance.
   Component bond differs by 4663.379411723749 kcal/mol...
   Component angle differs by 77290.07356439531 kcal/mol...
   Component nb differs by 4.910784140878917 kcal/mol...
   Component torsion differs by 2413.285595731376 kcal/mol...
Molecule 1311 has energy difference of 143502.6318728521 kcal/mol; out of tolerance.
   Component bond differs by 7963.246942517765 kcal/mol...
   Component angle differs by 132567.29051626057 kcal/mol...
   Component nb differs by 190.2314261650511 kcal/mol...
   Component torsion differs by 3162.325840238825 kcal/mol...
Molecule 1312 has energy difference of 115568.86542588632 kcal/mol; out of tolerance.
   Component bond differs by 8288.580194600225 kcal/mol...
   Component angle differs by 102076.8041987925 kcal/mol...
   Component torsion differs by 5206.635825489588 kcal/mol...
Molecule 1313 has energy difference of 109350.97205338863 kcal/mol; out of tolerance.
   Component bond differs by 6765.291293804417 kcal/mol...
   Component angle differs by 96917.98763715092 kcal/mol...
   Component nb differs by 4.728147814026942 kcal/mol...
   Component torsion differs by 5672.421270247324 kcal/mol...
Molecule 1318 has energy difference of 73859.77014695563 kcal/mol; out of tolerance.
   Component bond differs by 4576.456511150998 kcal/mol...
   Component angle differs by 67042.32373705141 kcal/mol...
   Component torsion differs by 2240.372023685252 kcal/mol...
Molecule 1319 has energy difference of 58330.2401389115 kcal/mol; out of tolerance.
   Component bond differs by 3367.51710124484 kcal/mol...
   Component angle differs by 51761.77727996816 kcal/mol...
   Component torsion differs by 3199.9805266787075 kcal/mol...
Molecule 1320 has energy difference of 150754.39863552822 kcal/mol; out of tolerance.
   Component bond differs by 8362.715743119354 kcal/mol...
   Component angle differs by 140367.7157255038 kcal/mol...
   Component nb differs by 15.500115168147559 kcal/mol...
   Component torsion differs by 2039.4672820732062 kcal/mol...
Molecule 1323 has energy difference of 128276.11537643688 kcal/mol; out of tolerance.
   Component bond differs by 7898.095479886793 kcal/mol...
   Component angle differs by 116499.8479301035 kcal/mol...
   Component torsion differs by 3881.591181807583 kcal/mol...
Molecule 1325 has energy difference of 90257.15551214304 kcal/mol; out of tolerance.
   Component bond differs by 5503.002553310545 kcal/mol...
   Component angle differs by 81123.87273287281 kcal/mol...
   Component nb differs by 9.736886265176631 kcal/mol...
   Component torsion differs by 3640.017112224855 kcal/mol...
Molecule 1326 has energy difference of 89964.69370438316 kcal/mol; out of tolerance.
   Component bond differs by 4251.895499781218 kcal/mol...
   Component angle differs by 82841.27693541873 kcal/mol...
   Component nb differs by 9.299572067069729 kcal/mol...
   Component torsion differs by 2880.8208412502845 kcal/mol...
Molecule 1334 has energy difference of 146220.32070576795 kcal/mol; out of tolerance.
   Component bond differs by 9251.935021624455 kcal/mol...
   Component angle differs by 131306.821325786 kcal/mol...
   Component nb differs by 13.122027552493124 kcal/mol...
   Component torsion differs by 5674.686385909996 kcal/mol...
Molecule 1335 has energy difference of 109399.81820920685 kcal/mol; out of tolerance.
   Component bond differs by 7343.9422996219355 kcal/mol...
   Component angle differs by 101512.93404767629 kcal/mol...
   Component nb differs by 14.784775552880081 kcal/mol...
   Component torsion differs by 557.7266374614824 kcal/mol...
Molecule 1337 has energy difference of 127280.93988291026 kcal/mol; out of tolerance.
   Component bond differs by 7995.06752753056 kcal/mol...
   Component angle differs by 116051.37716623998 kcal/mol...
   Component nb differs by 5.810110442155417 kcal/mol...
   Component torsion differs by 3240.305299581866 kcal/mol...
Molecule 1339 has energy difference of 95161.06596502454 kcal/mol; out of tolerance.
   Component bond differs by 6689.815924892982 kcal/mol...
   Component angle differs by 86015.95819146039 kcal/mol...
   Component nb differs by 7.557597994589229 kcal/mol...
   Component torsion differs by 2462.8494466657357 kcal/mol...
Molecule 1342 has energy difference of 91737.65823255268 kcal/mol; out of tolerance.
   Component bond differs by 6121.866990241168 kcal/mol...
   Component angle differs by 84724.50331633315 kcal/mol...
   Component torsion differs by 891.4499872602294 kcal/mol...
Molecule 1344 has energy difference of 100656.98166304409 kcal/mol; out of tolerance.
   Component bond differs by 6310.673105251123 kcal/mol...
   Component angle differs by 89540.003046892 kcal/mol...
   Component nb differs by 6.095735310082344 kcal/mol...
   Component torsion differs by 4812.401246211039 kcal/mol...
Molecule 1346 has energy difference of 79028.63005154385 kcal/mol; out of tolerance.
   Component bond differs by 3478.88253390592 kcal/mol...
   Component angle differs by 73246.17521189572 kcal/mol...
   Component torsion differs by 2302.447866509748 kcal/mol...
Molecule 1350 has energy difference of 93763.2612714699 kcal/mol; out of tolerance.
   Component bond differs by 6548.651000781261 kcal/mol...
   Component angle differs by 83827.16345302603 kcal/mol...
   Component torsion differs by 3386.939320037868 kcal/mol...
Molecule 1351 has energy difference of 122601.47672188163 kcal/mol; out of tolerance.
   Component bond differs by 7932.371149496027 kcal/mol...
   Component angle differs by 111105.20081929196 kcal/mol...
   Component nb differs by 11.521815548092265 kcal/mol...
   Component torsion differs by 3575.426568641744 kcal/mol...
Molecule 1353 has energy difference of 104127.68119809046 kcal/mol; out of tolerance.
   Component bond differs by 6157.874430380162 kcal/mol...
   Component angle differs by 93079.01572740517 kcal/mol...
   Component torsion differs by 4894.243251679333 kcal/mol...
Molecule 1354 has energy difference of 121980.02619272207 kcal/mol; out of tolerance.
   Component bond differs by 7257.342471543929 kcal/mol...
   Component angle differs by 109872.72589869628 kcal/mol...
   Component nb differs by 6.910518817748237 kcal/mol...
   Component torsion differs by 4856.868341299628 kcal/mol...
Molecule 1355 has energy difference of 132627.0532885915 kcal/mol; out of tolerance.
   Component bond differs by 8601.262336097221 kcal/mol...
   Component angle differs by 120837.77834876388 kcal/mol...
   Component nb differs by 5.418685901484679 kcal/mol...
   Component torsion differs by 3193.4312896318906 kcal/mol...
Molecule 1356 has energy difference of 138931.53926221808 kcal/mol; out of tolerance.
   Component bond differs by 8312.708694510224 kcal/mol...
   Component angle differs by 124893.77921781306 kcal/mol...
   Component nb differs by 24.68697922466806 kcal/mol...
   Component torsion differs by 5749.738329119461 kcal/mol...
Molecule 1358 has energy difference of 118480.0479768377 kcal/mol; out of tolerance.
   Component bond differs by 6176.013444116616 kcal/mol...
   Component angle differs by 109059.40625387512 kcal/mol...
   Component nb differs by 139.43676197546827 kcal/mol...
   Component torsion differs by 3384.0650408214465 kcal/mol...
Molecule 1359 has energy difference of 144422.11176641562 kcal/mol; out of tolerance.
   Component bond differs by 10532.672459376912 kcal/mol...
   Component angle differs by 127547.68778058789 kcal/mol...
   Component nb differs by 4.50814827884267 kcal/mol...
   Component torsion differs by 6346.259674729662 kcal/mol...
Molecule 1360 has energy difference of 64353.06087432663 kcal/mol; out of tolerance.
   Component bond differs by 4941.0321631622 kcal/mol...
   Component angle differs by 55990.061545125995 kcal/mol...
   Component torsion differs by 3421.693422421514 kcal/mol...
Molecule 1362 has energy difference of 111439.29000171753 kcal/mol; out of tolerance.
   Component bond differs by 6173.845928778829 kcal/mol...
   Component angle differs by 100634.35230996007 kcal/mol...
   Component torsion differs by 4634.065334825716 kcal/mol...
Molecule 1364 has energy difference of 156467.17821418308 kcal/mol; out of tolerance.
   Component bond differs by 10285.370434434222 kcal/mol...
   Component angle differs by 143026.84041910456 kcal/mol...
   Component nb differs by 36.881700667257526 kcal/mol...
   Component torsion differs by 3191.8490613115787 kcal/mol...
Molecule 1369 has energy difference of 185816.56397231348 kcal/mol; out of tolerance.
   Component bond differs by 9890.728140399158 kcal/mol...
   Component angle differs by 170175.60960922262 kcal/mol...
   Component nb differs by 46.7125589884293 kcal/mol...
   Component torsion differs by 5796.938781680165 kcal/mol...
Molecule 1370 has energy difference of 97579.32741053891 kcal/mol; out of tolerance.
   Component bond differs by 4731.190781259192 kcal/mol...
   Component angle differs by 89656.8335859337 kcal/mol...
   Component torsion differs by 3190.343173435513 kcal/mol...
Molecule 1374 has energy difference of 46070.28083396644 kcal/mol; out of tolerance.
   Component bond differs by 3235.5369995522246 kcal/mol...
   Component angle differs by 41819.52174081475 kcal/mol...
   Component nb differs by 6.522334347469658 kcal/mol...
   Component torsion differs by 1021.7444279469346 kcal/mol...
Molecule 1375 has energy difference of 127142.16480582557 kcal/mol; out of tolerance.
   Component bond differs by 7068.2927916946155 kcal/mol...
   Component angle differs by 118360.48359747941 kcal/mol...
   Component nb differs by 24.167201109634323 kcal/mol...
   Component torsion differs by 1737.555617761156 kcal/mol...
Molecule 1376 has energy difference of 135186.9437514197 kcal/mol; out of tolerance.
   Component bond differs by 6652.604475099295 kcal/mol...
   Component angle differs by 123721.74483761792 kcal/mol...
   Component nb differs by 18.985166405329824 kcal/mol...
   Component torsion differs by 4831.5796051078105 kcal/mol...
Molecule 1378 has energy difference of 158322.17484029275 kcal/mol; out of tolerance.
   Component bond differs by 8631.838388656286 kcal/mol...
   Component angle differs by 147487.58825199268 kcal/mol...
   Component nb differs by 44.19769303496565 kcal/mol...
   Component torsion differs by 2246.945892678741 kcal/mol...
Molecule 1379 has energy difference of 163988.79747942908 kcal/mol; out of tolerance.
   Component bond differs by 9714.509532445774 kcal/mol...
   Component angle differs by 152689.75190471043 kcal/mol...
   Component nb differs by 23.71538379771111 kcal/mol...
   Component torsion differs by 1608.2514260705943 kcal/mol...
Molecule 1380 has energy difference of 57439.3271568548 kcal/mol; out of tolerance.
   Component bond differs by 3695.5084094017907 kcal/mol...
   Component angle differs by 51043.66374453499 kcal/mol...
   Component nb differs by 4.912248102692843 kcal/mol...
   Component torsion differs by 2705.067251020718 kcal/mol...
Molecule 1384 has energy difference of 71798.69951823585 kcal/mol; out of tolerance.
   Component bond differs by 5045.522028831261 kcal/mol...
   Component angle differs by 63052.1310839081 kcal/mol...
   Component torsion differs by 3704.6781933214697 kcal/mol...
Molecule 1387 has energy difference of 116642.43048726139 kcal/mol; out of tolerance.
   Component bond differs by 7484.177272501436 kcal/mol...
   Component angle differs by 105414.43976079983 kcal/mol...
   Component nb differs by 24.659246938058484 kcal/mol...
   Component torsion differs by 3768.4727008981986 kcal/mol...
Molecule 1389 has energy difference of 156745.5316479452 kcal/mol; out of tolerance.
   Component bond differs by 8921.166105043772 kcal/mol...
   Component angle differs by 141365.82739710045 kcal/mol...
   Component nb differs by 16.392689298709893 kcal/mol...
   Component torsion differs by 6474.9308350996835 kcal/mol...
Molecule 1390 has energy difference of 115153.50656596736 kcal/mol; out of tolerance.
   Component bond differs by 7595.385940739192 kcal/mol...
   Component angle differs by 101338.85732577754 kcal/mol...
   Component nb differs by 15.436554930606652 kcal/mol...
   Component torsion differs by 6234.699854381231 kcal/mol...
Molecule 1395 has energy difference of 187351.49517332495 kcal/mol; out of tolerance.
   Component bond differs by 12385.948964403444 kcal/mol...
   Component angle differs by 168885.81263873237 kcal/mol...
   Component nb differs by 94.53221490888846 kcal/mol...
   Component torsion differs by 6174.265785098042 kcal/mol...
Molecule 1397 has energy difference of 194022.23500642707 kcal/mol; out of tolerance.
   Component bond differs by 11583.112602713034 kcal/mol...
   Component angle differs by 181389.76665627793 kcal/mol...
   Component nb differs by 91.87201059608513 kcal/mol...
   Component torsion differs by 1141.2277580322032 kcal/mol...
Molecule 1398 has energy difference of 128730.90613696005 kcal/mol; out of tolerance.
   Component bond differs by 7568.063845636531 kcal/mol...
   Component angle differs by 116300.76216575137 kcal/mol...
   Component torsion differs by 4865.421315225519 kcal/mol...
Molecule 1399 has energy difference of 116689.95487184756 kcal/mol; out of tolerance.
   Component bond differs by 8280.456476456033 kcal/mol...
   Component angle differs by 103216.0928504752 kcal/mol...
   Component nb differs by 434.18193261802435 kcal/mol...
   Component torsion differs by 5627.587477534337 kcal/mol...
Molecule 1400 has energy difference of 75849.97655304537 kcal/mol; out of tolerance.
   Component bond differs by 4250.774400856702 kcal/mol...
   Component angle differs by 69588.24972507727 kcal/mol...
   Component nb differs by 5.045485943022952 kcal/mol...
   Component torsion differs by 2015.997913054436 kcal/mol...
Molecule 1401 has energy difference of 124548.75638709699 kcal/mol; out of tolerance.
   Component bond differs by 7791.475886938761 kcal/mol...
   Component angle differs by 114837.73846642548 kcal/mol...
   Component nb differs by 17.800830058094697 kcal/mol...
   Component torsion differs by 1937.3428637908466 kcal/mol...
Molecule 1402 has energy difference of 132764.13319713538 kcal/mol; out of tolerance.
   Component bond differs by 7444.17590361259 kcal/mol...
   Component angle differs by 120552.79144744384 kcal/mol...
   Component nb differs by 9.237722877347329 kcal/mol...
   Component torsion differs by 4776.40356895629 kcal/mol...
Molecule 1403 has energy difference of 150552.9599320285 kcal/mol; out of tolerance.
   Component bond differs by 8282.946632327663 kcal/mol...
   Component angle differs by 141395.9516509187 kcal/mol...
   Component nb differs by 20.536547997539678 kcal/mol...
   Component torsion differs by 894.598196779687 kcal/mol...
Molecule 1404 has energy difference of 55911.02299403371 kcal/mol; out of tolerance.
   Component bond differs by 4010.8528588253007 kcal/mol...
   Component angle differs by 50296.65588893615 kcal/mol...
   Component nb differs by 6.388733388770401 kcal/mol...
   Component torsion differs by 1609.9029796610264 kcal/mol...
Molecule 1406 has energy difference of 116463.7006393446 kcal/mol; out of tolerance.
   Component bond differs by 6912.150493736551 kcal/mol...
   Component angle differs by 104831.5100300366 kcal/mol...
   Component nb differs by 34.24069070720764 kcal/mol...
   Component torsion differs by 4754.280806278647 kcal/mol...
Molecule 1407 has energy difference of 54017.68574965749 kcal/mol; out of tolerance.
   Component bond differs by 3769.2993840390263 kcal/mol...
   Component angle differs by 46854.54527841186 kcal/mol...
   Component nb differs by 6.094566055354976 kcal/mol...
   Component torsion differs by 3399.935653261963 kcal/mol...
Molecule 1408 has energy difference of 156625.86588833804 kcal/mol; out of tolerance.
   Component bond differs by 9299.887923899556 kcal/mol...
   Component angle differs by 140544.98970020848 kcal/mol...
   Component nb differs by 18.319451134201522 kcal/mol...
   Component torsion differs by 6799.307715364229 kcal/mol...
Molecule 1409 has energy difference of 152216.08485058483 kcal/mol; out of tolerance.
   Component bond differs by 11667.903889276391 kcal/mol...
   Component angle differs by 135337.4677132864 kcal/mol...
   Component nb differs by 29.06238401784127 kcal/mol...
   Component torsion differs by 5239.775632039878 kcal/mol...
Molecule 1410 has energy difference of 148911.1818484071 kcal/mol; out of tolerance.
   Component bond differs by 9733.75118053999 kcal/mol...
   Component angle differs by 137815.49757833531 kcal/mol...
   Component nb differs by 16.831095987878566 kcal/mol...
   Component torsion differs by 1378.764185519664 kcal/mol...
Molecule 1411 has energy difference of 100003.69345536074 kcal/mol; out of tolerance.
   Component bond differs by 6968.64230636207 kcal/mol...
   Component angle differs by 89672.86041025804 kcal/mol...
   Component torsion differs by 3360.9610859320665 kcal/mol...
Molecule 1412 has energy difference of 164337.09774543153 kcal/mol; out of tolerance.
   Component bond differs by 11386.91441947831 kcal/mol...
   Component angle differs by 142339.60464847012 kcal/mol...
   Component torsion differs by 10612.112879208451 kcal/mol...
Molecule 1414 has energy difference of 104098.64807295427 kcal/mol; out of tolerance.
   Component bond differs by 7020.625882430868 kcal/mol...
   Component angle differs by 92834.52800548568 kcal/mol...
   Component torsion differs by 4241.148992220229 kcal/mol...
Molecule 1422 has energy difference of 154156.45153928737 kcal/mol; out of tolerance.
   Component bond differs by 9641.108818896408 kcal/mol...
   Component angle differs by 140117.18688942795 kcal/mol...
   Component nb differs by 15.003640368105556 kcal/mol...
   Component torsion differs by 4413.159471331119 kcal/mol...
Molecule 1423 has energy difference of 69404.32240643412 kcal/mol; out of tolerance.
   Component bond differs by 3382.830269463488 kcal/mol...
   Component angle differs by 66022.01894988267 kcal/mol...
Molecule 1424 has energy difference of 66719.28046459192 kcal/mol; out of tolerance.
   Component bond differs by 4525.38759599142 kcal/mol...
   Component angle differs by 60049.723233003235 kcal/mol...
   Component nb differs by 9.07013968698787 kcal/mol...
   Component torsion differs by 2153.2397752842753 kcal/mol...
Molecule 1425 has energy difference of 100878.22771428527 kcal/mol; out of tolerance.
   Component bond differs by 6646.606245452999 kcal/mol...
   Component angle differs by 90013.62034782894 kcal/mol...
   Component torsion differs by 4221.685636156839 kcal/mol...
Molecule 1428 has energy difference of 84325.47591986076 kcal/mol; out of tolerance.
   Component bond differs by 5144.103281534886 kcal/mol...
   Component angle differs by 77145.48763080093 kcal/mol...
   Component nb differs by 30.845170979539333 kcal/mol...
   Component torsion differs by 2066.730178504483 kcal/mol...
Molecule 1429 has energy difference of 75535.23673779576 kcal/mol; out of tolerance.
   Component bond differs by 4970.391952940685 kcal/mol...
   Component angle differs by 67153.57688249985 kcal/mol...
   Component nb differs by 8.436406540388619 kcal/mol...
   Component torsion differs by 3419.7043088955943 kcal/mol...
Molecule 1430 has energy difference of 104573.74360442818 kcal/mol; out of tolerance.
   Component bond differs by 5669.658830871702 kcal/mol...
   Component angle differs by 94887.73116451569 kcal/mol...
   Component nb differs by 5.335030257263026 kcal/mol...
   Component torsion differs by 4021.688639298066 kcal/mol...
Molecule 1431 has energy difference of 38072.575703626804 kcal/mol; out of tolerance.
   Component bond differs by 3106.411675756162 kcal/mol...
   Component angle differs by 33414.62883236241 kcal/mol...
   Component torsion differs by 1552.4667910301944 kcal/mol...
Molecule 1434 has energy difference of 91038.57166910966 kcal/mol; out of tolerance.
   Component bond differs by 5476.863294520886 kcal/mol...
   Component angle differs by 82489.90654376609 kcal/mol...
   Component nb differs by 5.118512385513784 kcal/mol...
   Component torsion differs by 3076.9203432082127 kcal/mol...
Molecule 1437 has energy difference of 89131.12476172314 kcal/mol; out of tolerance.
   Component bond differs by 6511.137300346377 kcal/mol...
   Component angle differs by 81739.9907258079 kcal/mol...
   Component nb differs by 19.94569259407792 kcal/mol...
   Component torsion differs by 899.942428162948 kcal/mol...
Molecule 1439 has energy difference of 151534.44396247945 kcal/mol; out of tolerance.
   Component bond differs by 8889.289195377592 kcal/mol...
   Component angle differs by 134991.248363637 kcal/mol...
   Component nb differs by 12.160944232200647 kcal/mol...
   Component torsion differs by 7666.067347697086 kcal/mol...
Molecule 1442 has energy difference of 137074.38161172206 kcal/mol; out of tolerance.
   Component bond differs by 8076.51340203595 kcal/mol...
   Component angle differs by 125967.74581166689 kcal/mol...
   Component torsion differs by 3032.8753051388576 kcal/mol...
Molecule 1443 has energy difference of 130998.13564096636 kcal/mol; out of tolerance.
   Component bond differs by 8166.37368743093 kcal/mol...
   Component angle differs by 118142.72643370151 kcal/mol...
   Component nb differs by 72.50322631066697 kcal/mol...
   Component torsion differs by 4761.538746144595 kcal/mol...
Molecule 1444 has energy difference of 131761.51158026268 kcal/mol; out of tolerance.
   Component bond differs by 6491.925631094162 kcal/mol...
   Component angle differs by 121255.7341639679 kcal/mol...
   Component nb differs by 7.842965497393712 kcal/mol...
   Component torsion differs by 4021.694750698013 kcal/mol...
Molecule 1445 has energy difference of 97529.5562446679 kcal/mol; out of tolerance.
   Component bond differs by 5149.418434735813 kcal/mol...
   Component angle differs by 89376.96107203409 kcal/mol...
   Component nb differs by 11.60851116662886 kcal/mol...
   Component torsion differs by 3014.7852490646274 kcal/mol...
Molecule 1446 has energy difference of 119232.23484040676 kcal/mol; out of tolerance.
   Component bond differs by 6424.239106779428 kcal/mol...
   Component angle differs by 110795.26887690334 kcal/mol...
   Component nb differs by 7.186542913829716 kcal/mol...
   Component torsion differs by 2019.9133996378243 kcal/mol...
Molecule 1447 has energy difference of 100365.94304768638 kcal/mol; out of tolerance.
   Component bond differs by 5136.185137479172 kcal/mol...
   Component angle differs by 91251.42752908652 kcal/mol...
   Component nb differs by 6.561134641275572 kcal/mol...
   Component torsion differs by 3984.891515761945 kcal/mol...
Molecule 1451 has energy difference of 127802.41018533887 kcal/mol; out of tolerance.
   Component bond differs by 7119.926379346711 kcal/mol...
   Component angle differs by 118352.83576175154 kcal/mol...
   Component nb differs by 18.585479156565704 kcal/mol...
   Component torsion differs by 2348.2335233971853 kcal/mol...
Molecule 1453 has energy difference of 63442.35916911168 kcal/mol; out of tolerance.
   Component bond differs by 3850.9825415027553 kcal/mol...
   Component angle differs by 56593.18263336805 kcal/mol...
   Component torsion differs by 3001.8104049099993 kcal/mol...
Molecule 1455 has energy difference of 57127.2990488692 kcal/mol; out of tolerance.
   Component bond differs by 3418.468757402148 kcal/mol...
   Component angle differs by 49698.3716388348 kcal/mol...
   Component torsion differs by 4009.7200613388286 kcal/mol...
Molecule 1456 has energy difference of 90229.62121210856 kcal/mol; out of tolerance.
   Component bond differs by 7082.200300117548 kcal/mol...
   Component angle differs by 77604.32806939515 kcal/mol...
   Component nb differs by 8.145900874477423 kcal/mol...
   Component torsion differs by 5551.238743470329 kcal/mol...
Molecule 1457 has energy difference of 88930.6976896059 kcal/mol; out of tolerance.
   Component bond differs by 5861.734494789166 kcal/mol...
   Component angle differs by 78534.77189125886 kcal/mol...
   Component nb differs by 6.964383190468056 kcal/mol...
   Component torsion differs by 4541.155686748348 kcal/mol...
Molecule 1458 has energy difference of 98240.44104313807 kcal/mol; out of tolerance.
   Component bond differs by 5307.061748696538 kcal/mol...
   Component angle differs by 91977.43723611382 kcal/mol...
   Component nb differs by 15.028372394069622 kcal/mol...
   Component torsion differs by 970.9704307217734 kcal/mol...
Molecule 1462 has energy difference of 106221.26153572742 kcal/mol; out of tolerance.
   Component bond differs by 7234.561914079874 kcal/mol...
   Component angle differs by 95604.12643403345 kcal/mol...
   Component nb differs by 10.578007996412332 kcal/mol...
   Component torsion differs by 3393.151195610493 kcal/mol...
Molecule 1464 has energy difference of 77037.70997583303 kcal/mol; out of tolerance.
   Component bond differs by 5400.013796015486 kcal/mol...
   Component angle differs by 68507.26175748986 kcal/mol...
   Component nb differs by 8.61910931771295 kcal/mol...
   Component torsion differs by 3139.0535316453897 kcal/mol...
Molecule 1466 has energy difference of 133765.36561770758 kcal/mol; out of tolerance.
   Component bond differs by 7142.782281582196 kcal/mol...
   Component angle differs by 124989.26690983793 kcal/mol...
   Component nb differs by 13.567140290390252 kcal/mol...
   Component torsion differs by 1646.8835665778493 kcal/mol...
Molecule 1467 has energy difference of 107609.9700686349 kcal/mol; out of tolerance.
   Component bond differs by 7757.230256117906 kcal/mol...
   Component angle differs by 94706.98320051869 kcal/mol...
   Component torsion differs by 5148.896288086479 kcal/mol...
Molecule 1468 has energy difference of 90534.12980054115 kcal/mol; out of tolerance.
   Component bond differs by 6919.966583491222 kcal/mol...
   Component angle differs by 78423.23610294395 kcal/mol...
   Component nb differs by 7.357095039833455 kcal/mol...
   Component torsion differs by 5198.284209145803 kcal/mol...
Molecule 1473 has energy difference of 141266.00194574276 kcal/mol; out of tolerance.
   Component bond differs by 8600.964674282844 kcal/mol...
   Component angle differs by 130582.030257188 kcal/mol...
   Component nb differs by 43.323115749407314 kcal/mol...
   Component torsion differs by 2126.3301300213243 kcal/mol...
Molecule 1474 has energy difference of 97195.86854348812 kcal/mol; out of tolerance.
   Component bond differs by 5670.040309389626 kcal/mol...
   Component angle differs by 89518.2246204217 kcal/mol...
   Component nb differs by 15.133655657453334 kcal/mol...
   Component torsion differs by 2022.7372693342727 kcal/mol...
Molecule 1478 has energy difference of 132847.22312241135 kcal/mol; out of tolerance.
   Component bond differs by 9759.391272388462 kcal/mol...
   Component angle differs by 115382.69009863405 kcal/mol...
   Component nb differs by 31.493509193733118 kcal/mol...
   Component torsion differs by 7736.635260582523 kcal/mol...
Molecule 1479 has energy difference of 181943.79324292383 kcal/mol; out of tolerance.
   Component bond differs by 11092.33010516178 kcal/mol...
   Component angle differs by 167535.76291410878 kcal/mol...
   Component nb differs by 20.69221020779499 kcal/mol...
   Component torsion differs by 3336.392433861014 kcal/mol...
Molecule 1481 has energy difference of 99512.79741574601 kcal/mol; out of tolerance.
   Component bond differs by 6638.47516591904 kcal/mol...
   Component angle differs by 87358.76744091023 kcal/mol...
   Component nb differs by 6.104414425951065 kcal/mol...
   Component torsion differs by 5521.659223342698 kcal/mol...
Molecule 1482 has energy difference of 49417.345287376884 kcal/mol; out of tolerance.
   Component bond differs by 3956.86521840077 kcal/mol...
   Component angle differs by 44138.871665618 kcal/mol...
   Component torsion differs by 1324.402856104681 kcal/mol...
Molecule 1483 has energy difference of 85441.25016512825 kcal/mol; out of tolerance.
   Component bond differs by 4672.550309600656 kcal/mol...
   Component angle differs by 78825.55229247751 kcal/mol...
   Component nb differs by 10.704723623582515 kcal/mol...
   Component torsion differs by 1953.852286673668 kcal/mol...
Molecule 1484 has energy difference of 117002.98693003498 kcal/mol; out of tolerance.
   Component bond differs by 8817.6891358702 kcal/mol...
   Component angle differs by 103654.02156612983 kcal/mol...
   Component nb differs by 19.841110155224836 kcal/mol...
   Component torsion differs by 4551.117338190194 kcal/mol...
Molecule 1488 has energy difference of 111639.56898803794 kcal/mol; out of tolerance.
   Component bond differs by 7177.107278756379 kcal/mol...
   Component angle differs by 100445.57395091449 kcal/mol...
   Component nb differs by 4.54967832727136 kcal/mol...
   Component torsion differs by 4021.4374366943293 kcal/mol...
Molecule 1490 has energy difference of 132584.0269618541 kcal/mol; out of tolerance.
   Component bond differs by 6887.939228772761 kcal/mol...
   Component angle differs by 120571.28469091722 kcal/mol...
   Component nb differs by 5.72586257564812 kcal/mol...
   Component torsion differs by 5130.528904739784 kcal/mol...
Molecule 1491 has energy difference of 27322.021384658136 kcal/mol; out of tolerance.
   Component bond differs by 1533.5010965888284 kcal/mol...
   Component angle differs by 25755.386574972246 kcal/mol...
   Component torsion differs by 32.624922320754784 kcal/mol...
Molecule 1492 has energy difference of 175237.88390436492 kcal/mol; out of tolerance.
   Component bond differs by 9960.879000533634 kcal/mol...
   Component angle differs by 163684.20749169306 kcal/mol...
   Component nb differs by 26.7766323702401 kcal/mol...
   Component torsion differs by 1619.5740445084737 kcal/mol...
Molecule 1496 has energy difference of 61873.47358354461 kcal/mol; out of tolerance.
   Component bond differs by 4455.183612652239 kcal/mol...
   Component angle differs by 57150.954358228635 kcal/mol...
   Component torsion differs by 268.23807899565946 kcal/mol...
Molecule 1497 has energy difference of 123095.52894152296 kcal/mol; out of tolerance.
   Component bond differs by 7934.7349212801855 kcal/mol...
   Component angle differs by 111745.47963420735 kcal/mol...
   Component nb differs by 10.215704908107371 kcal/mol...
   Component torsion differs by 3425.5300909435205 kcal/mol...
Molecule 1500 has energy difference of 167392.78641225124 kcal/mol; out of tolerance.
   Component bond differs by 11693.3741366315 kcal/mol...
   Component angle differs by 149045.23512649332 kcal/mol...
   Component nb differs by 6.755308829587349 kcal/mol...
   Component torsion differs by 6660.93245795596 kcal/mol...
Molecule 1503 has energy difference of 181649.50038222934 kcal/mol; out of tolerance.
   Component bond differs by 9694.934040078075 kcal/mol...
   Component angle differs by 168824.13663708864 kcal/mol...
   Component nb differs by 38.77656674017939 kcal/mol...
   Component torsion differs by 3169.2062718028033 kcal/mol...
Molecule 1504 has energy difference of 75596.3244016116 kcal/mol; out of tolerance.
   Component bond differs by 4147.521720190148 kcal/mol...
   Component angle differs by 69630.75087614494 kcal/mol...
   Component torsion differs by 1821.686855653347 kcal/mol...
Molecule 1505 has energy difference of 129890.30196203703 kcal/mol; out of tolerance.
   Component bond differs by 6512.638412647938 kcal/mol...
   Component angle differs by 118518.75697552264 kcal/mol...
   Component nb differs by 10.529683123907462 kcal/mol...
   Component torsion differs by 4869.436256990375 kcal/mol...
Molecule 1508 has energy difference of 25517.825505127308 kcal/mol; out of tolerance.
   Component bond differs by 1597.362782196392 kcal/mol...
   Component angle differs by 22920.346801063464 kcal/mol...
   Component torsion differs by 999.9788071756227 kcal/mol...
Molecule 1509 has energy difference of 95231.9936853435 kcal/mol; out of tolerance.
   Component bond differs by 4350.872918523362 kcal/mol...
   Component angle differs by 88880.89894340679 kcal/mol...
   Component torsion differs by 2004.0683256968832 kcal/mol...
Molecule 1510 has energy difference of 112689.25857985097 kcal/mol; out of tolerance.
   Component bond differs by 6956.757398583258 kcal/mol...
   Component angle differs by 102618.42007791891 kcal/mol...
   Component nb differs by 6.4204130951980485 kcal/mol...
   Component torsion differs by 3120.50151644399 kcal/mol...
Molecule 1511 has energy difference of 118869.92980201886 kcal/mol; out of tolerance.
   Component bond differs by 9701.250806941804 kcal/mol...
   Component angle differs by 104699.92104504499 kcal/mol...
   Component nb differs by 20.05643386862281 kcal/mol...
   Component torsion differs by 4488.814383900673 kcal/mol...
Molecule 1515 has energy difference of 62525.60325793226 kcal/mol; out of tolerance.
   Component bond differs by 4060.069083542345 kcal/mol...
   Component angle differs by 55898.27948060154 kcal/mol...
   Component nb differs by 224.58081209117992 kcal/mol...
   Component torsion differs by 2791.835505879553 kcal/mol...
Molecule 1516 has energy difference of 51608.71472615089 kcal/mol; out of tolerance.
   Component bond differs by 3236.6271809960886 kcal/mol...
   Component angle differs by 47140.99082214484 kcal/mol...
   Component torsion differs by 1230.9406568488905 kcal/mol...
Molecule 1518 has energy difference of 76337.70820587763 kcal/mol; out of tolerance.
   Component bond differs by 4307.260167800588 kcal/mol...
   Component angle differs by 69644.78419964384 kcal/mol...
   Component nb differs by 8.085639819683283 kcal/mol...
   Component torsion differs by 2393.749478252887 kcal/mol...
Molecule 1521 has energy difference of 68639.33432547109 kcal/mol; out of tolerance.
   Component bond differs by 4422.593643926306 kcal/mol...
   Component angle differs by 63958.82343166386 kcal/mol...
   Component torsion differs by 259.8934380179685 kcal/mol...
Molecule 1523 has energy difference of 145288.12887777275 kcal/mol; out of tolerance.
   Component bond differs by 8926.567968881796 kcal/mol...
   Component angle differs by 130992.79120945533 kcal/mol...
   Component nb differs by 31.09949018978165 kcal/mol...
   Component torsion differs by 5399.869189625424 kcal/mol...
Molecule 1524 has energy difference of 132766.52087557365 kcal/mol; out of tolerance.
   Component bond differs by 7966.167727990666 kcal/mol...
   Component angle differs by 121420.40902649316 kcal/mol...
   Component nb differs by 35.68700132438758 kcal/mol...
   Component torsion differs by 3415.6311224142 kcal/mol...
Molecule 1526 has energy difference of 53228.18689898666 kcal/mol; out of tolerance.
   Component bond differs by 3419.913722506759 kcal/mol...
   Component angle differs by 46807.52483755658 kcal/mol...
   Component torsion differs by 2999.970978640672 kcal/mol...
Molecule 1527 has energy difference of 119514.96272158528 kcal/mol; out of tolerance.
   Component bond differs by 5451.564663113722 kcal/mol...
   Component angle differs by 113931.61935914488 kcal/mol...
   Component nb differs by 11.001041830382905 kcal/mol...
   Component torsion differs by 142.77974115706044 kcal/mol...
Molecule 1528 has energy difference of 105050.41990899164 kcal/mol; out of tolerance.
   Component bond differs by 8370.211335636332 kcal/mol...
   Component angle differs by 93100.13982837684 kcal/mol...
   Component nb differs by 29.760128458215217 kcal/mol...
   Component torsion differs by 3609.8288734366906 kcal/mol...
Molecule 1530 has energy difference of 92000.29818760065 kcal/mol; out of tolerance.
   Component bond differs by 4567.488982500406 kcal/mol...
   Component angle differs by 85666.42389374298 kcal/mol...
   Component nb differs by 77.11387717299424 kcal/mol...
   Component torsion differs by 1843.4991885302693 kcal/mol...
Molecule 1531 has energy difference of 72810.28774702853 kcal/mol; out of tolerance.
   Component bond differs by 4532.775742541652 kcal/mol...
   Component angle differs by 64984.217821699836 kcal/mol...
   Component nb differs by 6.622820721426665 kcal/mol...
   Component torsion differs by 3299.9170035084735 kcal/mol...
Molecule 1532 has energy difference of 118522.68669695726 kcal/mol; out of tolerance.
   Component bond differs by 6692.694219258185 kcal/mol...
   Component angle differs by 106960.89056588033 kcal/mol...
   Component nb differs by 27.704592166722456 kcal/mol...
   Component torsion differs by 4896.806503985473 kcal/mol...
Molecule 1533 has energy difference of 97602.8466075585 kcal/mol; out of tolerance.
   Component bond differs by 5737.760503021257 kcal/mol...
   Component angle differs by 86420.8796066993 kcal/mol...
   Component nb differs by 8.660596666679515 kcal/mol...
   Component torsion differs by 5452.867094504619 kcal/mol...
Molecule 1535 has energy difference of 113931.0511331909 kcal/mol; out of tolerance.
   Component bond differs by 8983.354924464327 kcal/mol...
   Component angle differs by 100628.94644619782 kcal/mol...
   Component nb differs by 21.168627462422556 kcal/mol...
   Component torsion differs by 4339.9183899911695 kcal/mol...
Molecule 1538 has energy difference of 116960.19277697452 kcal/mol; out of tolerance.
   Component bond differs by 6923.946816740741 kcal/mol...
   Component angle differs by 107577.16147050746 kcal/mol...
   Component nb differs by 9.395757726559118 kcal/mol...
   Component torsion differs by 2468.480247452886 kcal/mol...
Molecule 1541 has energy difference of 126416.54295675176 kcal/mol; out of tolerance.
   Component bond differs by 6806.095360269851 kcal/mol...
   Component angle differs by 114804.23787043309 kcal/mol...
   Component nb differs by 13.089790336688042 kcal/mol...
   Component torsion differs by 4819.299516385502 kcal/mol...
Molecule 1546 has energy difference of 31762.43254003342 kcal/mol; out of tolerance.
   Component bond differs by 2453.9074788288917 kcal/mol...
   Component angle differs by 28514.68023707666 kcal/mol...
   Component nb differs by 4.0507353038232115 kcal/mol...
   Component torsion differs by 797.8955594316905 kcal/mol...
Molecule 1547 has energy difference of 114648.65971588725 kcal/mol; out of tolerance.
   Component bond differs by 8198.39316837809 kcal/mol...
   Component angle differs by 97374.70632457342 kcal/mol...
   Component nb differs by 9.302627247770213 kcal/mol...
   Component torsion differs by 9084.862850183505 kcal/mol...
Molecule 1551 has energy difference of 103133.57648003189 kcal/mol; out of tolerance.
   Component bond differs by 6637.060912134973 kcal/mol...
   Component angle differs by 91746.62112732117 kcal/mol...
   Component nb differs by 4.448756227974262 kcal/mol...
   Component torsion differs by 4754.343196803712 kcal/mol...
Molecule 1553 has energy difference of 73203.53446293241 kcal/mol; out of tolerance.
   Component bond differs by 4226.933293944482 kcal/mol...
   Component angle differs by 68075.06141161757 kcal/mol...
   Component nb differs by 4.629017157070842 kcal/mol...
   Component torsion differs by 906.1687745274251 kcal/mol...
Molecule 1554 has energy difference of 54303.40974630445 kcal/mol; out of tolerance.
   Component bond differs by 3942.5582263048054 kcal/mol...
   Component angle differs by 47044.75640057239 kcal/mol...
   Component torsion differs by 3316.9106261330153 kcal/mol...
Molecule 1555 has energy difference of 155676.04981342837 kcal/mol; out of tolerance.
   Component bond differs by 9508.199433298365 kcal/mol...
   Component angle differs by 141434.79587265727 kcal/mol...
   Component nb differs by 31.725369253854574 kcal/mol...
   Component torsion differs by 4764.779876726544 kcal/mol...
Molecule 1556 has energy difference of 56016.31069258085 kcal/mol; out of tolerance.
   Component bond differs by 3272.9019698419065 kcal/mol...
   Component angle differs by 50347.62288266427 kcal/mol...
   Component nb differs by 4.164677616264905 kcal/mol...
   Component torsion differs by 2399.950517690947 kcal/mol...
Molecule 1557 has energy difference of 229529.2609186398 kcal/mol; out of tolerance.
   Component bond differs by 15148.316456321421 kcal/mol...
   Component angle differs by 213024.5418149682 kcal/mol...
   Component nb differs by 121.44387658514788 kcal/mol...
   Component torsion differs by 1477.8465239353864 kcal/mol...
Molecule 1558 has energy difference of 167303.98825142707 kcal/mol; out of tolerance.
   Component bond differs by 9869.454803508863 kcal/mol...
   Component angle differs by 155705.98215699792 kcal/mol...
   Component nb differs by 45.72173838694483 kcal/mol...
   Component torsion differs by 1774.2730293071995 kcal/mol...
Molecule 1559 has energy difference of 172058.380361051 kcal/mol; out of tolerance.
   Component bond differs by 10933.842598853196 kcal/mol...
   Component angle differs by 157525.7392240768 kcal/mol...
   Component nb differs by 740.7612170325453 kcal/mol...
   Component torsion differs by 4339.559755153553 kcal/mol...
Molecule 1560 has energy difference of 114282.50678807813 kcal/mol; out of tolerance.
   Component bond differs by 7539.103391696529 kcal/mol...
   Component angle differs by 105385.44028925152 kcal/mol...
   Component nb differs by 125.73208476787423 kcal/mol...
   Component torsion differs by 1483.6951918979619 kcal/mol...
Molecule 1562 has energy difference of 161857.9024905999 kcal/mol; out of tolerance.
   Component bond differs by 9060.624962011669 kcal/mol...
   Component angle differs by 148458.7686433437 kcal/mol...
   Component nb differs by 23.27545005314988 kcal/mol...
   Component torsion differs by 4361.784335297676 kcal/mol...
Molecule 1563 has energy difference of 143475.39088122663 kcal/mol; out of tolerance.
   Component bond differs by 7256.502463924837 kcal/mol...
   Component angle differs by 132159.96960843456 kcal/mol...
   Component nb differs by 6.99149516062857 kcal/mol...
   Component torsion differs by 4065.910304027846 kcal/mol...
Molecule 1564 has energy difference of 172995.09144655528 kcal/mol; out of tolerance.
   Component bond differs by 10134.325937089825 kcal/mol...
   Component angle differs by 157560.51124625542 kcal/mol...
   Component nb differs by 57.094367057975894 kcal/mol...
   Component torsion differs by 5357.34863026798 kcal/mol...
Molecule 1565 has energy difference of 179746.0104389042 kcal/mol; out of tolerance.
   Component bond differs by 12480.396337971863 kcal/mol...
   Component angle differs by 162003.14501650992 kcal/mol...
   Component nb differs by 23.32999699538513 kcal/mol...
   Component torsion differs by 5285.799081417764 kcal/mol...
Molecule 1567 has energy difference of 189855.76828206558 kcal/mol; out of tolerance.
   Component bond differs by 11311.348189984337 kcal/mol...
   Component angle differs by 173335.76438113934 kcal/mol...
   Component nb differs by 36.03021250007538 kcal/mol...
   Component torsion differs by 5244.685923441963 kcal/mol...
Molecule 1569 has energy difference of 79239.5286019321 kcal/mol; out of tolerance.
   Component bond differs by 5707.034523134394 kcal/mol...
   Component angle differs by 68688.16330072867 kcal/mol...
   Component torsion differs by 4843.433686034509 kcal/mol...
Molecule 1571 has energy difference of 86523.42676513815 kcal/mol; out of tolerance.
   Component bond differs by 6152.155127449332 kcal/mol...
   Component angle differs by 78778.30231110837 kcal/mol...
   Component nb differs by 44.87625765830815 kcal/mol...
   Component torsion differs by 1637.845584238735 kcal/mol...
Molecule 1572 has energy difference of 197218.83957658595 kcal/mol; out of tolerance.
   Component bond differs by 14615.53757836398 kcal/mol...
   Component angle differs by 176665.21866144383 kcal/mol...
   Component nb differs by 729.229164517793 kcal/mol...
   Component torsion differs by 6667.312501295899 kcal/mol...
Molecule 1578 has energy difference of 74151.85883408038 kcal/mol; out of tolerance.
   Component bond differs by 3895.475211748699 kcal/mol...
   Component angle differs by 65498.612661520325 kcal/mol...
   Component nb differs by 42.140094560930734 kcal/mol...
   Component torsion differs by 4799.911055372266 kcal/mol...
Molecule 1579 has energy difference of 177740.601168583 kcal/mol; out of tolerance.
   Component bond differs by 10755.853109488115 kcal/mol...
   Component angle differs by 161299.39224075965 kcal/mol...
   Component torsion differs by 5685.764960311081 kcal/mol...
Molecule 1581 has energy difference of 134866.18680346097 kcal/mol; out of tolerance.
   Component bond differs by 7772.952316325899 kcal/mol...
   Component angle differs by 120882.57392021481 kcal/mol...
   Component nb differs by 6.911400732901963 kcal/mol...
   Component torsion differs by 6217.571967653168 kcal/mol...
Molecule 1582 has energy difference of 104351.71206401079 kcal/mol; out of tolerance.
   Component bond differs by 6797.270707930627 kcal/mol...
   Component angle differs by 91917.37234186068 kcal/mol...
   Component nb differs by 6.3742110579752245 kcal/mol...
   Component torsion differs by 5643.443225277432 kcal/mol...
Molecule 1583 has energy difference of 65928.27491209235 kcal/mol; out of tolerance.
   Component bond differs by 4859.578891756815 kcal/mol...
   Component angle differs by 57075.821986633724 kcal/mol...
   Component nb differs by 5.085297619419219 kcal/mol...
   Component torsion differs by 3997.9593313212335 kcal/mol...
Molecule 1585 has energy difference of 124492.24433175342 kcal/mol; out of tolerance.
   Component bond differs by 6868.040712890324 kcal/mol...
   Component angle differs by 113719.48083374054 kcal/mol...
   Component torsion differs by 3907.389081984436 kcal/mol...
Molecule 1586 has energy difference of 70969.56018704755 kcal/mol; out of tolerance.
   Component bond differs by 4654.481834221416 kcal/mol...
   Component angle differs by 63235.03167696047 kcal/mol...
   Component torsion differs by 3082.4130095467995 kcal/mol...
Molecule 1587 has energy difference of 111360.08405352541 kcal/mol; out of tolerance.
   Component bond differs by 7068.257355938555 kcal/mol...
   Component angle differs by 103420.97059302378 kcal/mol...
   Component nb differs by 21.07306177816779 kcal/mol...
   Component torsion differs by 891.9291663412457 kcal/mol...
Molecule 1588 has energy difference of 47197.40579291946 kcal/mol; out of tolerance.
   Component bond differs by 2819.060660514178 kcal/mol...
   Component angle differs by 43530.042162214966 kcal/mol...
   Component torsion differs by 850.686317727846 kcal/mol...
Molecule 1589 has energy difference of 194080.62657282688 kcal/mol; out of tolerance.
   Component bond differs by 13794.736015391238 kcal/mol...
   Component angle differs by 178221.8448031733 kcal/mol...
   Component nb differs by 89.38144528673047 kcal/mol...
   Component torsion differs by 2153.4271995490517 kcal/mol...
Molecule 1590 has energy difference of 124568.82273612004 kcal/mol; out of tolerance.
   Component bond differs by 6015.8945761487985 kcal/mol...
   Component angle differs by 117565.26395322947 kcal/mol...
   Component nb differs by 13.233554823548038 kcal/mol...
   Component torsion differs by 1000.8977615653371 kcal/mol...
Molecule 1591 has energy difference of 101544.49693833858 kcal/mol; out of tolerance.
   Component bond differs by 6966.976013965997 kcal/mol...
   Component angle differs by 89822.54958365034 kcal/mol...
   Component torsion differs by 4753.211881297586 kcal/mol...
Molecule 1594 has energy difference of 133888.42354815695 kcal/mol; out of tolerance.
   Component bond differs by 8467.220570451194 kcal/mol...
   Component angle differs by 121194.49278531663 kcal/mol...
   Component nb differs by 7.504671900917784 kcal/mol...
   Component torsion differs by 4234.214864290071 kcal/mol...
Molecule 1598 has energy difference of 74459.7894169082 kcal/mol; out of tolerance.
   Component bond differs by 4328.647237376515 kcal/mol...
   Component angle differs by 67735.70507686921 kcal/mol...
   Component nb differs by 4.533100335470704 kcal/mol...
   Component torsion differs by 2399.970202997935 kcal/mol...
Molecule 1599 has energy difference of 104499.22966267269 kcal/mol; out of tolerance.
   Component bond differs by 7210.607356218192 kcal/mol...
   Component angle differs by 90956.52303119998 kcal/mol...
   Component nb differs by 4.851547163836505 kcal/mol...
   Component torsion differs by 6336.950822418345 kcal/mol...
Molecule 1602 has energy difference of 93703.14428938561 kcal/mol; out of tolerance.
   Component bond differs by 6097.7230546843575 kcal/mol...
   Component angle differs by 84792.6843759351 kcal/mol...
   Component nb differs by 20.137487938989338 kcal/mol...
   Component torsion differs by 2832.8743467051686 kcal/mol...
Molecule 1603 has energy difference of 92248.78074998732 kcal/mol; out of tolerance.
   Component bond differs by 6440.349783431649 kcal/mol...
   Component angle differs by 81975.52233770247 kcal/mol...
   Component torsion differs by 3832.7751028752505 kcal/mol...
Molecule 1605 has energy difference of 150433.02218824034 kcal/mol; out of tolerance.
   Component bond differs by 8161.492597103612 kcal/mol...
   Component angle differs by 139889.49069026852 kcal/mol...
   Component nb differs by 24.848897434622597 kcal/mol...
   Component torsion differs by 2406.887798302796 kcal/mol...
Molecule 1606 has energy difference of 113023.10267080985 kcal/mol; out of tolerance.
   Component bond differs by 6602.928115522371 kcal/mol...
   Component angle differs by 100392.66354766251 kcal/mol...
   Component torsion differs by 6028.9381877644055 kcal/mol...
Molecule 1609 has energy difference of 177108.29752059488 kcal/mol; out of tolerance.
   Component bond differs by 9156.12819732316 kcal/mol...
   Component angle differs by 166387.89257526523 kcal/mol...
   Component nb differs by 59.98161989871836 kcal/mol...
   Component torsion differs by 1624.2583679052116 kcal/mol...
Molecule 1611 has energy difference of 124508.65315544726 kcal/mol; out of tolerance.
   Component bond differs by 6306.640346806214 kcal/mol...
   Component angle differs by 117214.6396741 kcal/mol...
   Component nb differs by 8.469676744115434 kcal/mol...
   Component torsion differs by 995.8428112851343 kcal/mol...
Molecule 1612 has energy difference of 80739.71787017478 kcal/mol; out of tolerance.
   Component bond differs by 4639.66589500576 kcal/mol...
   Component angle differs by 74306.92485501402 kcal/mol...
   Component nb differs by 5.288277756706882 kcal/mol...
   Component torsion differs by 1798.4153979116907 kcal/mol...
Molecule 1614 has energy difference of 105401.36270881588 kcal/mol; out of tolerance.
   Component bond differs by 5102.121003088349 kcal/mol...
   Component angle differs by 97432.8797080263 kcal/mol...
   Component nb differs by 9.621137096080288 kcal/mol...
   Component torsion differs by 2875.9831347973254 kcal/mol...
Molecule 1615 has energy difference of 146798.63757721067 kcal/mol; out of tolerance.
   Component bond differs by 8070.852472322493 kcal/mol...
   Component angle differs by 133383.68058832764 kcal/mol...
   Component nb differs by 8.227874125436161 kcal/mol...
   Component torsion differs by 5352.332390685984 kcal/mol...
Molecule 1616 has energy difference of 102468.26576372123 kcal/mol; out of tolerance.
   Component bond differs by 5607.985085223438 kcal/mol...
   Component angle differs by 94472.38236220622 kcal/mol...
   Component nb differs by 13.137733562068714 kcal/mol...
   Component torsion differs by 2401.0360498536224 kcal/mol...
Molecule 1617 has energy difference of 85782.46191208539 kcal/mol; out of tolerance.
   Component bond differs by 6404.968518555519 kcal/mol...
   Component angle differs by 76710.85519017001 kcal/mol...
   Component nb differs by 9.994715188902127 kcal/mol...
   Component torsion differs by 2676.632918548753 kcal/mol...
Molecule 1618 has energy difference of 52685.828281042566 kcal/mol; out of tolerance.
   Component bond differs by 3440.0988034934794 kcal/mol...
   Component angle differs by 47751.070819835484 kcal/mol...
   Component nb differs by 5.343455380200625 kcal/mol...
   Component torsion differs by 1500.0021130938094 kcal/mol...
Molecule 1619 has energy difference of 182323.01984197338 kcal/mol; out of tolerance.
   Component bond differs by 10324.60569346991 kcal/mol...
   Component angle differs by 167146.24663948652 kcal/mol...
   Component nb differs by 23.789156665499146 kcal/mol...
   Component torsion differs by 4875.956665682447 kcal/mol...
Molecule 1620 has energy difference of 147813.19851482945 kcal/mol; out of tolerance.
   Component bond differs by 8510.705573004621 kcal/mol...
   Component angle differs by 136257.77511220222 kcal/mol...
   Component nb differs by 13.123454954006949 kcal/mol...
   Component torsion differs by 3057.8412845766106 kcal/mol...
Molecule 1627 has energy difference of 143284.6997695887 kcal/mol; out of tolerance.
   Component bond differs by 7436.987490410008 kcal/mol...
   Component angle differs by 134282.27697473607 kcal/mol...
   Component nb differs by 4.605647389477065 kcal/mol...
   Component torsion differs by 1570.0409518321396 kcal/mol...
Molecule 1630 has energy difference of 98211.17552884974 kcal/mol; out of tolerance.
   Component bond differs by 7289.999325151983 kcal/mol...
   Component angle differs by 89139.01237979857 kcal/mol...
   Component torsion differs by 1783.6718474890338 kcal/mol...
Molecule 1632 has energy difference of 154689.82464453907 kcal/mol; out of tolerance.
   Component bond differs by 10253.946944044883 kcal/mol...
   Component angle differs by 139892.92931375682 kcal/mol...
   Component nb differs by 36.55309908164128 kcal/mol...
   Component torsion differs by 4579.501485818991 kcal/mol...
Molecule 1635 has energy difference of 158955.23497895626 kcal/mol; out of tolerance.
   Component bond differs by 9168.606274387192 kcal/mol...
   Component angle differs by 141926.7270311863 kcal/mol...
   Component torsion differs by 7858.695262266083 kcal/mol...
Molecule 1636 has energy difference of 101735.21892323659 kcal/mol; out of tolerance.
   Component bond differs by 5842.201251542689 kcal/mol...
   Component angle differs by 94320.63349173327 kcal/mol...
   Component nb differs by 11.35431774369715 kcal/mol...
   Component torsion differs by 1583.7384977043325 kcal/mol...
Molecule 1637 has energy difference of 169362.9865104003 kcal/mol; out of tolerance.
   Component bond differs by 11371.754091500727 kcal/mol...
   Component angle differs by 155442.12764486432 kcal/mol...
   Component nb differs by 31.847371596850333 kcal/mol...
   Component torsion differs by 2580.952145632148 kcal/mol...
Molecule 1641 has energy difference of 62364.88126340082 kcal/mol; out of tolerance.
   Component bond differs by 3822.4090264427 kcal/mol...
   Component angle differs by 58356.86988530348 kcal/mol...
   Component nb differs by 6.69461330897939 kcal/mol...
   Component torsion differs by 192.29696496362814 kcal/mol...
Molecule 1643 has energy difference of 72964.63521019329 kcal/mol; out of tolerance.
   Component bond differs by 4541.424218935393 kcal/mol...
   Component angle differs by 66583.12178469992 kcal/mol...
   Component torsion differs by 1843.4605793945555 kcal/mol...
Molecule 1645 has energy difference of 78391.90918806438 kcal/mol; out of tolerance.
   Component bond differs by 6078.325454670055 kcal/mol...
   Component angle differs by 70527.74727666167 kcal/mol...
   Component nb differs by 5.638386942618647 kcal/mol...
   Component torsion differs by 1791.4748436752745 kcal/mol...
Molecule 1648 has energy difference of 108484.09840737155 kcal/mol; out of tolerance.
   Component bond differs by 7019.911043757468 kcal/mol...
   Component angle differs by 98711.14052435356 kcal/mol...
   Component nb differs by 17.05030478468836 kcal/mol...
   Component torsion differs by 2770.097144045208 kcal/mol...
Molecule 1649 has energy difference of 155854.4218772655 kcal/mol; out of tolerance.
   Component bond differs by 8038.577486493964 kcal/mol...
   Component angle differs by 144711.82737849755 kcal/mol...
   Component nb differs by 14.751974419843684 kcal/mol...
   Component torsion differs by 3118.768986693784 kcal/mol...
Molecule 1650 has energy difference of 56746.188816598726 kcal/mol; out of tolerance.
   Component bond differs by 4084.563885984976 kcal/mol...
   Component angle differs by 47666.31886514156 kcal/mol...
   Component nb differs by 4.687564038915148 kcal/mol...
   Component torsion differs by 4999.993629511109 kcal/mol...
Molecule 1653 has energy difference of 71965.70838722626 kcal/mol; out of tolerance.
   Component bond differs by 5259.869994002253 kcal/mol...
   Component angle differs by 61919.41951826003 kcal/mol...
   Component torsion differs by 4787.927147620733 kcal/mol...
Molecule 1654 has energy difference of 82643.12449809407 kcal/mol; out of tolerance.
   Component bond differs by 4982.949431348489 kcal/mol...
   Component angle differs by 74756.69480243795 kcal/mol...
   Component nb differs by 29.28677189691751 kcal/mol...
   Component torsion differs by 2932.7670362045474 kcal/mol...
Molecule 1655 has energy difference of 86645.62406883514 kcal/mol; out of tolerance.
   Component bond differs by 4252.708180881524 kcal/mol...
   Component angle differs by 79203.46671705825 kcal/mol...
   Component nb differs by 6.550352044582353 kcal/mol...
   Component torsion differs by 3195.999522939948 kcal/mol...
Molecule 1656 has energy difference of 131213.07241291075 kcal/mol; out of tolerance.
   Component bond differs by 7845.568451308514 kcal/mol...
   Component angle differs by 118759.7839922283 kcal/mol...
   Component nb differs by 25.063074906967064 kcal/mol...
   Component torsion differs by 4632.783044280903 kcal/mol...
Molecule 1657 has energy difference of 93072.46292158135 kcal/mol; out of tolerance.
   Component bond differs by 6625.469462449312 kcal/mol...
   Component angle differs by 83373.80833500742 kcal/mol...
   Component nb differs by 9.607192132950122 kcal/mol...
   Component torsion differs by 3082.792316257569 kcal/mol...
Molecule 1660 has energy difference of 153401.18509660158 kcal/mol; out of tolerance.
   Component bond differs by 12266.076182493864 kcal/mol...
   Component angle differs by 132291.62434169068 kcal/mol...
   Component nb differs by 16.126962545962744 kcal/mol...
   Component torsion differs by 8859.611534963002 kcal/mol...
Molecule 1662 has energy difference of 188825.99231852478 kcal/mol; out of tolerance.
   Component bond differs by 8388.31376998323 kcal/mol...
   Component angle differs by 177973.67786750887 kcal/mol...
   Component nb differs by 28.57801291091003 kcal/mol...
   Component torsion differs by 2492.578693943595 kcal/mol...
Molecule 1666 has energy difference of 112338.48646134448 kcal/mol; out of tolerance.
   Component bond differs by 7668.839265062459 kcal/mol...
   Component angle differs by 101780.35400922307 kcal/mol...
   Component nb differs by 23.80910787798046 kcal/mol...
   Component torsion differs by 2913.1022949369344 kcal/mol...
Molecule 1669 has energy difference of 82468.4868301636 kcal/mol; out of tolerance.
   Component bond differs by 4257.024508580131 kcal/mol...
   Component angle differs by 76188.75822903521 kcal/mol...
   Component torsion differs by 2024.687546574484 kcal/mol...
Molecule 1670 has energy difference of 120177.16195027431 kcal/mol; out of tolerance.
   Component bond differs by 8574.63984750153 kcal/mol...
   Component angle differs by 107886.2053284104 kcal/mol...
   Component nb differs by 7.3685042516869705 kcal/mol...
   Component torsion differs by 3723.685278614083 kcal/mol...
Molecule 1674 has energy difference of 150037.64088185376 kcal/mol; out of tolerance.
   Component bond differs by 8129.968538189217 kcal/mol...
   Component angle differs by 137245.07090387036 kcal/mol...
   Component nb differs by 7.382903868849389 kcal/mol...
   Component torsion differs by 4669.984343663017 kcal/mol...
Molecule 1675 has energy difference of 145603.4987474358 kcal/mol; out of tolerance.
   Component bond differs by 8992.844215027759 kcal/mol...
   Component angle differs by 131146.98130195658 kcal/mol...
   Component nb differs by 74.20829040405947 kcal/mol...
   Component torsion differs by 5537.881520855557 kcal/mol...
Molecule 1676 has energy difference of 62059.29749142397 kcal/mol; out of tolerance.
   Component bond differs by 3683.0456879309772 kcal/mol...
   Component angle differs by 56772.166315113034 kcal/mol...
   Component torsion differs by 1606.9781809982017 kcal/mol...
Molecule 1678 has energy difference of 101531.24277955398 kcal/mol; out of tolerance.
   Component bond differs by 7039.294420521678 kcal/mol...
   Component angle differs by 89651.78967956445 kcal/mol...
   Component nb differs by 19.045352116997638 kcal/mol...
   Component torsion differs by 4859.204031584846 kcal/mol...
Molecule 1679 has energy difference of 183538.47103401434 kcal/mol; out of tolerance.
   Component bond differs by 10023.07935886707 kcal/mol...
   Component angle differs by 168961.30190740744 kcal/mol...
   Component nb differs by 11.75344528493469 kcal/mol...
   Component torsion differs by 4565.843213024721 kcal/mol...
Molecule 1684 has energy difference of 90222.3465268979 kcal/mol; out of tolerance.
   Component bond differs by 4731.3801861383945 kcal/mol...
   Component angle differs by 83133.4217367214 kcal/mol...
   Component nb differs by 42.43073704752577 kcal/mol...
   Component torsion differs by 2399.975341085621 kcal/mol...
Molecule 1685 has energy difference of 136475.23665358996 kcal/mol; out of tolerance.
   Component bond differs by 8002.092620535778 kcal/mol...
   Component angle differs by 124934.08830661618 kcal/mol...
   Component nb differs by 15.999077974945966 kcal/mol...
   Component torsion differs by 3555.054804412962 kcal/mol...
Molecule 1687 has energy difference of 85090.15604921742 kcal/mol; out of tolerance.
   Component bond differs by 5143.749053825128 kcal/mol...
   Component angle differs by 76566.01508836653 kcal/mol...
   Component torsion differs by 3379.4522933996464 kcal/mol...
Molecule 1688 has energy difference of 128319.646445736 kcal/mol; out of tolerance.
   Component bond differs by 9289.99351606597 kcal/mol...
   Component angle differs by 115245.17827786996 kcal/mol...
   Component nb differs by 12.001761082468636 kcal/mol...
   Component torsion differs by 3796.476412882547 kcal/mol...
Molecule 1692 has energy difference of 30709.899200926506 kcal/mol; out of tolerance.
   Component bond differs by 1998.4568813537703 kcal/mol...
   Component angle differs by 26319.298664869 kcal/mol...
   Component nb differs by 7.801160378897247 kcal/mol...
   Component torsion differs by 2399.9448150826374 kcal/mol...
Molecule 1693 has energy difference of 111746.84767806032 kcal/mol; out of tolerance.
   Component bond differs by 9105.800643429497 kcal/mol...
   Component angle differs by 100445.27213362974 kcal/mol...
   Component nb differs by 48.74165651368478 kcal/mol...
   Component torsion differs by 2244.5165575147685 kcal/mol...
Molecule 1694 has energy difference of 93430.30475533084 kcal/mol; out of tolerance.
   Component bond differs by 6285.918804314651 kcal/mol...
   Component angle differs by 85506.26485743288 kcal/mol...
   Component nb differs by 15.105856697351067 kcal/mol...
   Component torsion differs by 1653.2269502806605 kcal/mol...
Molecule 1695 has energy difference of 61577.418124173826 kcal/mol; out of tolerance.
   Component bond differs by 3911.9162941468235 kcal/mol...
   Component angle differs by 54442.80737455431 kcal/mol...
   Component torsion differs by 3221.7159444455165 kcal/mol...
Molecule 1696 has energy difference of 110816.09781316752 kcal/mol; out of tolerance.
   Component bond differs by 6616.433662230047 kcal/mol...
   Component angle differs by 102751.55319653371 kcal/mol...
   Component torsion differs by 1451.1586820861269 kcal/mol...
Molecule 1697 has energy difference of 103037.2609888336 kcal/mol; out of tolerance.
   Component bond differs by 6385.825935089672 kcal/mol...
   Component angle differs by 90843.42878014894 kcal/mol...
   Component torsion differs by 5809.631637810687 kcal/mol...
Molecule 1699 has energy difference of 120132.82352176336 kcal/mol; out of tolerance.
   Component bond differs by 7564.193931398394 kcal/mol...
   Component angle differs by 108027.22434540001 kcal/mol...
   Component nb differs by 15.044570206284039 kcal/mol...
   Component torsion differs by 4556.4498151712405 kcal/mol...
Molecule 1702 has energy difference of 84089.92221964504 kcal/mol; out of tolerance.
   Component bond differs by 4436.110961991577 kcal/mol...
   Component angle differs by 76850.57710380031 kcal/mol...
   Component nb differs by 5.4352344027980015 kcal/mol...
   Component torsion differs by 2808.6693882559402 kcal/mol...
Molecule 1703 has energy difference of 60224.485395490825 kcal/mol; out of tolerance.
   Component bond differs by 3732.526377767212 kcal/mol...
   Component angle differs by 55068.684322853136 kcal/mol...
   Component nb differs by 7.622264031159138 kcal/mol...
   Component torsion differs by 1430.8969589016372 kcal/mol...
Molecule 1706 has energy difference of 142665.50642548178 kcal/mol; out of tolerance.
   Component bond differs by 7629.819404232666 kcal/mol...
   Component angle differs by 132265.73798830225 kcal/mol...
   Component nb differs by 20.70823196909712 kcal/mol...
   Component torsion differs by 2790.6572649159557 kcal/mol...
Molecule 1710 has energy difference of 118124.60717474947 kcal/mol; out of tolerance.
   Component bond differs by 6590.694032659562 kcal/mol...
   Component angle differs by 108316.89377416481 kcal/mol...
   Component nb differs by 11.33838561873219 kcal/mol...
   Component torsion differs by 3228.3577535438158 kcal/mol...
Molecule 1712 has energy difference of 168898.93526095888 kcal/mol; out of tolerance.
   Component bond differs by 8521.220788214068 kcal/mol...
   Component angle differs by 154982.51640362066 kcal/mol...
   Component nb differs by 14.517938213763928 kcal/mol...
   Component torsion differs by 5409.716007337927 kcal/mol...
Molecule 1713 has energy difference of 160956.5680056281 kcal/mol; out of tolerance.
   Component bond differs by 10373.133275082344 kcal/mol...
   Component angle differs by 146533.64902132834 kcal/mol...
   Component torsion differs by 4047.6836872035597 kcal/mol...
Molecule 1716 has energy difference of 126143.79172815663 kcal/mol; out of tolerance.
   Component bond differs by 6864.711942031244 kcal/mol...
   Component angle differs by 116483.19792057421 kcal/mol...
   Component nb differs by 5.51327480113671 kcal/mol...
   Component torsion differs by 2801.3951403522988 kcal/mol...
Molecule 1720 has energy difference of 106813.05592454986 kcal/mol; out of tolerance.
   Component bond differs by 5490.244980436299 kcal/mol...
   Component angle differs by 98085.59857903376 kcal/mol...
   Component nb differs by 28.098197979396605 kcal/mol...
   Component torsion differs by 3265.310563059198 kcal/mol...
Molecule 1721 has energy difference of 116482.83978736839 kcal/mol; out of tolerance.
   Component bond differs by 6441.722350677537 kcal/mol...
   Component angle differs by 105135.85220766836 kcal/mol...
   Component torsion differs by 4908.200280811317 kcal/mol...
Molecule 1724 has energy difference of 193841.76744041784 kcal/mol; out of tolerance.
   Component bond differs by 13734.017954742081 kcal/mol...
   Component angle differs by 170076.10392909712 kcal/mol...
   Component nb differs by 15.636504319231651 kcal/mol...
   Component torsion differs by 10047.282060897844 kcal/mol...
Molecule 1725 has energy difference of 98062.58231231198 kcal/mol; out of tolerance.
   Component bond differs by 7572.17980849903 kcal/mol...
   Component angle differs by 87377.27227563527 kcal/mol...
   Component nb differs by 7.862711503530554 kcal/mol...
   Component torsion differs by 3120.9929396812126 kcal/mol...
Molecule 1726 has energy difference of 150599.26660384377 kcal/mol; out of tolerance.
   Component bond differs by 8198.192129429173 kcal/mol...
   Component angle differs by 137478.1594989984 kcal/mol...
   Component nb differs by 53.91384692260731 kcal/mol...
   Component torsion differs by 4976.828822338829 kcal/mol...
Molecule 1729 has energy difference of 130232.54864760235 kcal/mol; out of tolerance.
   Component bond differs by 7573.173859997398 kcal/mol...
   Component angle differs by 118434.67203478821 kcal/mol...
   Component nb differs by 45.55190565125252 kcal/mol...
   Component torsion differs by 4270.254658468022 kcal/mol...
Molecule 1733 has energy difference of 78601.51330279993 kcal/mol; out of tolerance.
   Component bond differs by 5155.11530458486 kcal/mol...
   Component angle differs by 69400.39696069784 kcal/mol...
   Component torsion differs by 4044.2448487829397 kcal/mol...
Molecule 1734 has energy difference of 116575.25499832911 kcal/mol; out of tolerance.
   Component bond differs by 7092.406010418742 kcal/mol...
   Component angle differs by 108271.84777950481 kcal/mol...
   Component nb differs by 13.36178751399479 kcal/mol...
   Component torsion differs by 1224.3629959195548 kcal/mol...
Molecule 1738 has energy difference of 76225.27870713164 kcal/mol; out of tolerance.
   Component bond differs by 4958.261064014676 kcal/mol...
   Component angle differs by 67657.26014781254 kcal/mol...
   Component torsion differs by 3612.575053138107 kcal/mol...
Molecule 1742 has energy difference of 67867.89298014129 kcal/mol; out of tolerance.
   Component bond differs by 4117.941301442978 kcal/mol...
   Component angle differs by 60015.15875069347 kcal/mol...
   Component torsion differs by 3738.5024858912907 kcal/mol...
Molecule 1745 has energy difference of 88550.33861718122 kcal/mol; out of tolerance.
   Component bond differs by 5990.601461389928 kcal/mol...
   Component angle differs by 78645.11795888022 kcal/mol...
   Component torsion differs by 3917.384538025925 kcal/mol...
Molecule 1747 has energy difference of 110820.93504233359 kcal/mol; out of tolerance.
   Component bond differs by 5992.574345976744 kcal/mol...
   Component angle differs by 101092.31798572642 kcal/mol...
   Component nb differs by 66.64806963842415 kcal/mol...
   Component torsion differs by 3802.690780268841 kcal/mol...
Molecule 1748 has energy difference of 174069.20760852378 kcal/mol; out of tolerance.
   Component bond differs by 8116.185998993302 kcal/mol...
   Component angle differs by 164329.0748369904 kcal/mol...
   Component nb differs by 24.33930495957333 kcal/mol...
   Component torsion differs by 1648.286077499647 kcal/mol...
Molecule 1749 has energy difference of 84408.29340413712 kcal/mol; out of tolerance.
   Component bond differs by 6457.856048395555 kcal/mol...
   Component angle differs by 72323.67751853957 kcal/mol...
   Component torsion differs by 5625.4534079315845 kcal/mol...
Molecule 1750 has energy difference of 147756.186924545 kcal/mol; out of tolerance.
   Component bond differs by 7600.381540552869 kcal/mol...
   Component angle differs by 138663.35587761758 kcal/mol...
   Component nb differs by 100.73407738901562 kcal/mol...
   Component torsion differs by 1593.1835837635606 kcal/mol...
Molecule 1751 has energy difference of 89089.9328643446 kcal/mol; out of tolerance.
   Component bond differs by 5694.507028618169 kcal/mol...
   Component angle differs by 80172.88627286509 kcal/mol...
   Component nb differs by 119.46834320968863 kcal/mol...
   Component torsion differs by 3342.0079060710405 kcal/mol...
Molecule 1752 has energy difference of 95811.03236978434 kcal/mol; out of tolerance.
   Component bond differs by 5791.014601406442 kcal/mol...
   Component angle differs by 85342.42151319569 kcal/mol...
   Component nb differs by 7.200010982732363 kcal/mol...
   Component torsion differs by 4684.796266164951 kcal/mol...
Molecule 1757 has energy difference of 145767.67031964305 kcal/mol; out of tolerance.
   Component bond differs by 7057.489661904611 kcal/mol...
   Component angle differs by 137116.58758804933 kcal/mol...
   Component nb differs by 386.1692959062304 kcal/mol...
   Component torsion differs by 1979.7623655953382 kcal/mol...
Molecule 1758 has energy difference of 102378.29171659164 kcal/mol; out of tolerance.
   Component bond differs by 5789.818709248539 kcal/mol...
   Component angle differs by 95956.22431832814 kcal/mol...
   Component nb differs by 12.126736991727526 kcal/mol...
   Component torsion differs by 644.3754260066792 kcal/mol...
Molecule 1759 has energy difference of 30108.26747337986 kcal/mol; out of tolerance.
   Component bond differs by 2092.808979008083 kcal/mol...
   Component angle differs by 27200.935325051007 kcal/mol...
   Component torsion differs by 814.0683668561157 kcal/mol...
Molecule 1765 has energy difference of 170186.03907201727 kcal/mol; out of tolerance.
   Component bond differs by 11573.778890966907 kcal/mol...
   Component angle differs by 151275.2137099933 kcal/mol...
   Component nb differs by 16.993304977137694 kcal/mol...
   Component torsion differs by 7354.039776034211 kcal/mol...
Molecule 1769 has energy difference of 87196.11027011095 kcal/mol; out of tolerance.
   Component bond differs by 5360.293829232518 kcal/mol...
   Component angle differs by 78667.50703840744 kcal/mol...
   Component nb differs by 28.75055553020083 kcal/mol...
   Component torsion differs by 3197.059958001199 kcal/mol...
Molecule 1770 has energy difference of 68134.13055964661 kcal/mol; out of tolerance.
   Component bond differs by 3494.5647650186743 kcal/mol...
   Component angle differs by 63046.52670751539 kcal/mol...
   Component nb differs by 6.960937016205617 kcal/mol...
   Component torsion differs by 1600.0000241287396 kcal/mol...
Molecule 1771 has energy difference of 106503.12039588105 kcal/mol; out of tolerance.
   Component bond differs by 6879.64254665266 kcal/mol...
   Component angle differs by 97821.5472559877 kcal/mol...
   Component nb differs by 15.226110718911748 kcal/mol...
   Component torsion differs by 1817.1567039596257 kcal/mol...
Molecule 1775 has energy difference of 164251.4020833362 kcal/mol; out of tolerance.
   Component bond differs by 9125.730505164118 kcal/mol...
   Component angle differs by 151589.5670886346 kcal/mol...
   Component nb differs by 56.981488796853 kcal/mol...
   Component torsion differs by 3593.0859783343512 kcal/mol...
Molecule 1776 has energy difference of 97416.3941872954 kcal/mol; out of tolerance.
   Component bond differs by 7377.0428530297295 kcal/mol...
   Component angle differs by 86989.0604710351 kcal/mol...
   Component nb differs by 15.443825505720268 kcal/mol...
   Component torsion differs by 3065.7346887362833 kcal/mol...
Molecule 1777 has energy difference of 78373.81950521472 kcal/mol; out of tolerance.
   Component bond differs by 4820.45677976205 kcal/mol...
   Component angle differs by 70821.97616597281 kcal/mol...
   Component nb differs by 7.240675775145664 kcal/mol...
   Component torsion differs by 2738.6272352549913 kcal/mol...
Molecule 1778 has energy difference of 65911.38743275842 kcal/mol; out of tolerance.
   Component bond differs by 4351.056559681025 kcal/mol...
   Component angle differs by 58371.32657747904 kcal/mol...
   Component torsion differs by 3187.955346863859 kcal/mol...
Molecule 1779 has energy difference of 115188.02904736891 kcal/mol; out of tolerance.
   Component bond differs by 7581.079825848859 kcal/mol...
   Component angle differs by 102047.62752869775 kcal/mol...
   Component nb differs by 5.826857051114475 kcal/mol...
   Component torsion differs by 5565.148549873406 kcal/mol...
Molecule 1780 has energy difference of 132280.8446412396 kcal/mol; out of tolerance.
   Component bond differs by 8680.87006558766 kcal/mol...
   Component angle differs by 121726.53891484294 kcal/mol...
   Component nb differs by 90.12940002007767 kcal/mol...
   Component torsion differs by 1963.5650608290532 kcal/mol...
Molecule 1781 has energy difference of 62309.58431238478 kcal/mol; out of tolerance.
   Component bond differs by 4565.113568220886 kcal/mol...
   Component angle differs by 56979.42957961284 kcal/mol...
   Component nb differs by 14.529684050105507 kcal/mol...
   Component torsion differs by 779.5708486011584 kcal/mol...
Molecule 1786 has energy difference of 108684.8037419589 kcal/mol; out of tolerance.
   Component bond differs by 6186.102613346022 kcal/mol...
   Component angle differs by 101435.16511811996 kcal/mol...
   Component nb differs by 9.644532893811682 kcal/mol...
   Component torsion differs by 1073.1805433867185 kcal/mol...
Molecule 1787 has energy difference of 93104.74422699068 kcal/mol; out of tolerance.
   Component bond differs by 5492.121182700688 kcal/mol...
   Component angle differs by 83395.03119088162 kcal/mol...
   Component nb differs by 4.09204927235801 kcal/mol...
   Component torsion differs by 4221.683902680726 kcal/mol...
Molecule 1788 has energy difference of 116687.73165533622 kcal/mol; out of tolerance.
   Component bond differs by 6554.705478809846 kcal/mol...
   Component angle differs by 107047.40766781957 kcal/mol...
   Component nb differs by 11.724783604413012 kcal/mol...
   Component torsion differs by 3097.3432923111923 kcal/mol...
Molecule 1789 has energy difference of 202259.02430877645 kcal/mol; out of tolerance.
   Component bond differs by 11104.677634343458 kcal/mol...
   Component angle differs by 188683.6723427653 kcal/mol...
   Component nb differs by 21.767541429328332 kcal/mol...
   Component torsion differs by 2492.4418730970056 kcal/mol...
Molecule 1791 has energy difference of 87826.10866495958 kcal/mol; out of tolerance.
   Component bond differs by 6698.2764217019985 kcal/mol...
   Component angle differs by 77837.72294127358 kcal/mol...
   Component torsion differs by 3291.2646419178022 kcal/mol...
Molecule 1793 has energy difference of 81730.82253828307 kcal/mol; out of tolerance.
   Component bond differs by 5904.468263395735 kcal/mol...
   Component angle differs by 69455.55349301774 kcal/mol...
   Component nb differs by 23.15882474738395 kcal/mol...
   Component torsion differs by 6393.959606616986 kcal/mol...
Molecule 1794 has energy difference of 103570.36898516469 kcal/mol; out of tolerance.
   Component bond differs by 6932.64241293966 kcal/mol...
   Component angle differs by 92093.31722877233 kcal/mol...
   Component nb differs by 8.815548399409652 kcal/mol...
   Component torsion differs by 4553.22489185212 kcal/mol...
Molecule 1796 has energy difference of 125418.96106653984 kcal/mol; out of tolerance.
   Component bond differs by 8239.958791660176 kcal/mol...
   Component angle differs by 111032.82746373369 kcal/mol...
   Component nb differs by 8.161279109723976 kcal/mol...
   Component torsion differs by 6154.336090255714 kcal/mol...
Molecule 1797 has energy difference of 104405.74736766417 kcal/mol; out of tolerance.
   Component bond differs by 5993.036559872602 kcal/mol...
   Component angle differs by 93035.05894803355 kcal/mol...
   Component nb differs by 10.28382100422774 kcal/mol...
   Component torsion differs by 5387.93568076224 kcal/mol...
Molecule 1798 has energy difference of 111865.19778248454 kcal/mol; out of tolerance.
   Component bond differs by 6035.778314644637 kcal/mol...
   Component angle differs by 100307.92780752928 kcal/mol...
   Component torsion differs by 5523.289968264993 kcal/mol...
Molecule 1799 has energy difference of 118404.79615556281 kcal/mol; out of tolerance.
   Component bond differs by 4811.84522807406 kcal/mol...
   Component angle differs by 111962.59201771085 kcal/mol...
   Component nb differs by 10.65206597143306 kcal/mol...
   Component torsion differs by 1641.0109757493244 kcal/mol...
Molecule 1800 has energy difference of 62882.473531655334 kcal/mol; out of tolerance.
   Component bond differs by 4260.220058969969 kcal/mol...
   Component angle differs by 56389.42102001213 kcal/mol...
   Component torsion differs by 2232.571393769443 kcal/mol...
Molecule 1801 has energy difference of 135832.89716758026 kcal/mol; out of tolerance.
   Component bond differs by 8510.079804602732 kcal/mol...
   Component angle differs by 121657.64786584985 kcal/mol...
   Component nb differs by 9.749414150340447 kcal/mol...
   Component torsion differs by 5674.918911278034 kcal/mol...
Molecule 1802 has energy difference of 107068.7263834299 kcal/mol; out of tolerance.
   Component bond differs by 6210.457057443358 kcal/mol...
   Component angle differs by 97394.34418237166 kcal/mol...
   Component torsion differs by 3465.20451380211 kcal/mol...
Molecule 1804 has energy difference of 204453.33573092526 kcal/mol; out of tolerance.
   Component bond differs by 11211.97413732353 kcal/mol...
   Component angle differs by 191208.97734646293 kcal/mol...
   Component nb differs by 28.63100607216675 kcal/mol...
   Component torsion differs by 2061.015253211027 kcal/mol...
Molecule 1805 has energy difference of 100712.78863497834 kcal/mol; out of tolerance.
   Component bond differs by 6618.388542150446 kcal/mol...
   Component angle differs by 89072.7551807457 kcal/mol...
   Component nb differs by 17.266484198586625 kcal/mol...
   Component torsion differs by 5038.911396280787 kcal/mol...
Molecule 1806 has energy difference of 175267.5727086748 kcal/mol; out of tolerance.
   Component bond differs by 9444.102813269437 kcal/mol...
   Component angle differs by 162149.43503238415 kcal/mol...
   Component nb differs by 32.461521466620326 kcal/mol...
   Component torsion differs by 3706.4963844878425 kcal/mol...
Molecule 1807 has energy difference of 93028.62000282592 kcal/mol; out of tolerance.
   Component bond differs by 4634.974202740782 kcal/mol...
   Component angle differs by 86709.93478776715 kcal/mol...
   Component torsion differs by 1687.4099712621194 kcal/mol...
Molecule 1810 has energy difference of 139460.36761914866 kcal/mol; out of tolerance.
   Component bond differs by 10459.846122750243 kcal/mol...
   Component angle differs by 125610.02111373725 kcal/mol...
   Component nb differs by 20.41495165740934 kcal/mol...
   Component torsion differs by 3410.9153343185744 kcal/mol...
Molecule 1811 has energy difference of 54679.406422582404 kcal/mol; out of tolerance.
   Component bond differs by 3604.0737572110347 kcal/mol...
   Component angle differs by 50245.47706632082 kcal/mol...
   Component nb differs by 5.654872024537159 kcal/mol...
   Component torsion differs by 835.5104710750917 kcal/mol...
Molecule 1815 has energy difference of 83601.99042651996 kcal/mol; out of tolerance.
   Component bond differs by 4386.726681147407 kcal/mol...
   Component angle differs by 77647.79530421646 kcal/mol...
   Component nb differs by 8.154996505488931 kcal/mol...
   Component torsion differs by 1575.6234376615705 kcal/mol...
Molecule 1819 has energy difference of 96945.90127646901 kcal/mol; out of tolerance.
   Component bond differs by 5274.408594813213 kcal/mol...
   Component angle differs by 87674.05082395562 kcal/mol...
   Component torsion differs by 3999.9610363030342 kcal/mol...
Molecule 1820 has energy difference of 62991.1399861608 kcal/mol; out of tolerance.
   Component bond differs by 4738.417046218 kcal/mol...
   Component angle differs by 54747.33614013578 kcal/mol...
   Component torsion differs by 3507.363151032935 kcal/mol...
Molecule 1823 has energy difference of 97599.41485780611 kcal/mol; out of tolerance.
   Component bond differs by 4703.3648847598215 kcal/mol...
   Component angle differs by 89717.6239837002 kcal/mol...
   Component nb differs by 9.570064302476434 kcal/mol...
   Component torsion differs by 3187.9960536485773 kcal/mol...
Molecule 1824 has energy difference of 136434.6743328571 kcal/mol; out of tolerance.
   Component bond differs by 7594.479029723346 kcal/mol...
   Component angle differs by 126089.37239179351 kcal/mol...
   Component nb differs by 20.656485029584616 kcal/mol...
   Component torsion differs by 2771.4793963698357 kcal/mol...
Molecule 1829 has energy difference of 141238.46257616178 kcal/mol; out of tolerance.
   Component bond differs by 8676.221896017949 kcal/mol...
   Component angle differs by 127800.7334119923 kcal/mol...
   Component nb differs by 39.00297049969113 kcal/mol...
   Component torsion differs by 4800.510238651202 kcal/mol...
Molecule 1830 has energy difference of 135143.21876792453 kcal/mol; out of tolerance.
   Component bond differs by 8261.069873053464 kcal/mol...
   Component angle differs by 123269.63988494025 kcal/mol...
   Component nb differs by 22.205979122523466 kcal/mol...
   Component torsion differs by 3634.7149890533346 kcal/mol...
Molecule 1831 has energy difference of 93318.44368026419 kcal/mol; out of tolerance.
   Component bond differs by 5666.520636624989 kcal/mol...
   Component angle differs by 84830.46095067241 kcal/mol...
   Component nb differs by 27.86105359219667 kcal/mol...
   Component torsion differs by 2849.323146558992 kcal/mol...
Molecule 1832 has energy difference of 149169.6810685663 kcal/mol; out of tolerance.
   Component bond differs by 9355.011264379582 kcal/mol...
   Component angle differs by 135808.88785809593 kcal/mol...
   Component nb differs by 22.885167659395467 kcal/mol...
   Component torsion differs by 4028.6671137502217 kcal/mol...
Molecule 1834 has energy difference of 85025.50494829948 kcal/mol; out of tolerance.
   Component bond differs by 5601.5335702222565 kcal/mol...
   Component angle differs by 71446.91002712652 kcal/mol...
   Component torsion differs by 7980.889281167009 kcal/mol...
Molecule 1835 has energy difference of 54479.058921392985 kcal/mol; out of tolerance.
   Component bond differs by 3362.6105046421144 kcal/mol...
   Component angle differs by 48921.6568068832 kcal/mol...
   Component nb differs by 5.182658879981593 kcal/mol...
   Component torsion differs by 2199.9742687476582 kcal/mol...
Molecule 1836 has energy difference of 92106.47864927053 kcal/mol; out of tolerance.
   Component bond differs by 5425.297172622437 kcal/mol...
   Component angle differs by 84977.41995535482 kcal/mol...
   Component torsion differs by 1706.110255625074 kcal/mol...
Molecule 1837 has energy difference of 72716.27966676341 kcal/mol; out of tolerance.
   Component bond differs by 3597.6590963773747 kcal/mol...
   Component angle differs by 65913.59487585136 kcal/mol...
   Component nb differs by 6.501149826301494 kcal/mol...
   Component torsion differs by 3211.5268443609793 kcal/mol...
Molecule 1838 has energy difference of 48419.12997842002 kcal/mol; out of tolerance.
   Component bond differs by 3535.5132704320185 kcal/mol...
   Component angle differs by 43610.35244287094 kcal/mol...
   Component nb differs by 16.644741284542434 kcal/mol...
   Component torsion differs by 1289.9090064016002 kcal/mol...
Molecule 1839 has energy difference of 124914.70033521103 kcal/mol; out of tolerance.
   Component bond differs by 5902.596961203184 kcal/mol...
   Component angle differs by 115360.22067488336 kcal/mol...
   Component nb differs by 9.246495922750647 kcal/mol...
   Component torsion differs by 3661.1291950472523 kcal/mol...
Molecule 1840 has energy difference of 130212.01246065815 kcal/mol; out of tolerance.
   Component bond differs by 8131.527203659184 kcal/mol...
   Component angle differs by 118390.29910432496 kcal/mol...
   Component nb differs by 24.250056366335023 kcal/mol...
   Component torsion differs by 3714.436209040327 kcal/mol...
Molecule 1841 has energy difference of 128839.71689019585 kcal/mol; out of tolerance.
   Component bond differs by 8260.193158523849 kcal/mol...
   Component angle differs by 118300.46263805282 kcal/mol...
   Component nb differs by 12.790020630893043 kcal/mol...
   Component torsion differs by 2291.85111425007 kcal/mol...
Molecule 1842 has energy difference of 70628.13915736802 kcal/mol; out of tolerance.
   Component bond differs by 4800.943386822126 kcal/mol...
   Component angle differs by 63544.35432156988 kcal/mol...
   Component nb differs by 12.975915970850357 kcal/mol...
   Component torsion differs by 2295.8173649468663 kcal/mol...
Molecule 1843 has energy difference of 157768.1383318239 kcal/mol; out of tolerance.
   Component bond differs by 10314.710702883945 kcal/mol...
   Component angle differs by 139772.04438562784 kcal/mol...
   Component nb differs by 55.55004360939721 kcal/mol...
   Component torsion differs by 7736.933286921508 kcal/mol...
Molecule 1846 has energy difference of 151930.9263669239 kcal/mol; out of tolerance.
   Component bond differs by 8859.280041579475 kcal/mol...
   Component angle differs by 138604.15646870318 kcal/mol...
   Component nb differs by 14.399581257882154 kcal/mol...
   Component torsion differs by 4481.88943789913 kcal/mol...
Molecule 1847 has energy difference of 83059.64579028032 kcal/mol; out of tolerance.
   Component bond differs by 5576.664589339074 kcal/mol...
   Component angle differs by 72677.66883221628 kcal/mol...
   Component nb differs by 7.945086457722724 kcal/mol...
   Component torsion differs by 4813.257455182692 kcal/mol...
Molecule 1848 has energy difference of 116442.18939488611 kcal/mol; out of tolerance.
   Component bond differs by 8110.191995085122 kcal/mol...
   Component angle differs by 103885.17934587206 kcal/mol...
   Component nb differs by 26.244717167649213 kcal/mol...
   Component torsion differs by 4473.062771096576 kcal/mol...
Molecule 1849 has energy difference of 126562.19715135891 kcal/mol; out of tolerance.
   Component bond differs by 8368.208823819356 kcal/mol...
   Component angle differs by 117121.09892352029 kcal/mol...
   Component nb differs by 51.65546320672067 kcal/mol...
   Component torsion differs by 1124.5448672259938 kcal/mol...
Molecule 1851 has energy difference of 89807.49679503296 kcal/mol; out of tolerance.
   Component bond differs by 4669.250672594658 kcal/mol...
   Component angle differs by 82541.19199661544 kcal/mol...
   Component torsion differs by 2599.989582422291 kcal/mol...
Molecule 1854 has energy difference of 89422.25582015738 kcal/mol; out of tolerance.
   Component bond differs by 5446.844212315078 kcal/mol...
   Component angle differs by 81172.94514921107 kcal/mol...
   Component nb differs by 4.902105762138072 kcal/mol...
   Component torsion differs by 2807.368564393381 kcal/mol...
Molecule 1857 has energy difference of 127137.03801404082 kcal/mol; out of tolerance.
   Component bond differs by 9670.859547423399 kcal/mol...
   Component angle differs by 110395.06882206279 kcal/mol...
   Component nb differs by 13.938650622156162 kcal/mol...
   Component torsion differs by 7085.048295176804 kcal/mol...
Molecule 1859 has energy difference of 91413.94765470321 kcal/mol; out of tolerance.
   Component bond differs by 5761.029863904279 kcal/mol...
   Component angle differs by 80277.67463941284 kcal/mol...
   Component nb differs by 22.72091915346418 kcal/mol...
   Component torsion differs by 5397.964070539572 kcal/mol...
Molecule 1861 has energy difference of 91376.50915699854 kcal/mol; out of tolerance.
   Component bond differs by 5934.080170026232 kcal/mol...
   Component angle differs by 83544.041328571 kcal/mol...
   Component torsion differs by 1901.2413471526197 kcal/mol...
Molecule 1862 has energy difference of 106566.05108662485 kcal/mol; out of tolerance.
   Component bond differs by 7664.020026649642 kcal/mol...
   Component angle differs by 96553.58140225813 kcal/mol...
   Component nb differs by 11.628337976172162 kcal/mol...
   Component torsion differs by 2360.0779956932497 kcal/mol...
Molecule 1865 has energy difference of 106983.98502287945 kcal/mol; out of tolerance.
   Component bond differs by 6550.598287335707 kcal/mol...
   Component angle differs by 97790.76608583787 kcal/mol...
   Component nb differs by 12.738163807327807 kcal/mol...
   Component torsion differs by 2655.3588135132 kcal/mol...
Molecule 1867 has energy difference of 99038.94861845135 kcal/mol; out of tolerance.
   Component bond differs by 5323.4740821293835 kcal/mol...
   Component angle differs by 91532.4835140618 kcal/mol...
   Component torsion differs by 2186.5477736185667 kcal/mol...
Molecule 1868 has energy difference of 68703.85370850793 kcal/mol; out of tolerance.
   Component bond differs by 5260.580644126457 kcal/mol...
   Component angle differs by 61099.33221376468 kcal/mol...
   Component nb differs by 4.957747619365167 kcal/mol...
   Component torsion differs by 2348.89859823616 kcal/mol...
Molecule 1871 has energy difference of 154998.8654213883 kcal/mol; out of tolerance.
   Component bond differs by 10598.779193571492 kcal/mol...
   Component angle differs by 138092.75632467648 kcal/mol...
   Component nb differs by 19.787827133672398 kcal/mol...
   Component torsion differs by 6327.117730274015 kcal/mol...
Molecule 1872 has energy difference of 209237.29956921935 kcal/mol; out of tolerance.
   Component bond differs by 13662.44146010495 kcal/mol...
   Component angle differs by 190959.12790266055 kcal/mol...
   Component nb differs by 23.428827182820356 kcal/mol...
   Component torsion differs by 4639.159033636661 kcal/mol...
Molecule 1873 has energy difference of 86492.9627600198 kcal/mol; out of tolerance.
   Component bond differs by 5010.632933980521 kcal/mol...
   Component angle differs by 79069.67757567197 kcal/mol...
   Component nb differs by 6.2230957594474114 kcal/mol...
   Component torsion differs by 2418.8753461267465 kcal/mol...
Molecule 1876 has energy difference of 99363.03121478292 kcal/mol; out of tolerance.
   Component bond differs by 4894.123872480292 kcal/mol...
   Component angle differs by 90790.62183949917 kcal/mol...
   Component nb differs by 36.841267325529465 kcal/mol...
   Component torsion differs by 3715.126770128996 kcal/mol...
Molecule 1877 has energy difference of 80429.48203259426 kcal/mol; out of tolerance.
   Component bond differs by 5406.944701510972 kcal/mol...
   Component angle differs by 71791.24849761181 kcal/mol...
   Component torsion differs by 3229.4762151254754 kcal/mol...
Molecule 1878 has energy difference of 190176.33402593975 kcal/mol; out of tolerance.
   Component bond differs by 12227.639384172839 kcal/mol...
   Component angle differs by 171457.37144356646 kcal/mol...
   Component nb differs by 13.233393647698382 kcal/mol...
   Component torsion differs by 6504.556591848155 kcal/mol...
Molecule 1880 has energy difference of 79142.58250488476 kcal/mol; out of tolerance.
   Component bond differs by 5617.22218906093 kcal/mol...
   Component angle differs by 71636.55631463417 kcal/mol...
   Component nb differs by 6.052564792602339 kcal/mol...
   Component torsion differs by 1894.856565982268 kcal/mol...
Molecule 1881 has energy difference of 143181.87492700352 kcal/mol; out of tolerance.
   Component bond differs by 8240.42461113991 kcal/mol...
   Component angle differs by 133197.17304664542 kcal/mol...
   Component nb differs by 25.676097095767684 kcal/mol...
   Component torsion differs by 1769.9533663139516 kcal/mol...
Molecule 1883 has energy difference of 83948.273121146 kcal/mol; out of tolerance.
   Component bond differs by 4810.621179135297 kcal/mol...
   Component angle differs by 76861.10516246886 kcal/mol...
   Component torsion differs by 2280.4305439543086 kcal/mol...
Molecule 1885 has energy difference of 132342.50023749837 kcal/mol; out of tolerance.
   Component bond differs by 8220.321371169535 kcal/mol...
   Component angle differs by 119234.67382732633 kcal/mol...
   Component torsion differs by 4890.554232379669 kcal/mol...
Molecule 1891 has energy difference of 113034.05613361395 kcal/mol; out of tolerance.
   Component bond differs by 6983.014364140666 kcal/mol...
   Component angle differs by 105739.11262076165 kcal/mol...
   Component nb differs by 22.453827356167682 kcal/mol...
   Component torsion differs by 334.3829760678084 kcal/mol...
Molecule 1893 has energy difference of 59892.68740651508 kcal/mol; out of tolerance.
   Component bond differs by 3321.1688885330072 kcal/mol...
   Component angle differs by 54776.13340671798 kcal/mol...
   Component torsion differs by 1798.5001545854595 kcal/mol...
Molecule 1896 has energy difference of 83705.02527038971 kcal/mol; out of tolerance.
   Component bond differs by 5117.159717506774 kcal/mol...
   Component angle differs by 76850.29159604979 kcal/mol...
   Component torsion differs by 1740.413190596084 kcal/mol...
Molecule 1901 has energy difference of 103086.33534963006 kcal/mol; out of tolerance.
   Component bond differs by 8715.443387109519 kcal/mol...
   Component angle differs by 90003.4326500871 kcal/mol...
   Component nb differs by 7.696243444780234 kcal/mol...
   Component torsion differs by 4375.155555878235 kcal/mol...
Molecule 1902 has energy difference of 158362.28842792098 kcal/mol; out of tolerance.
   Component bond differs by 8879.007250786533 kcal/mol...
   Component angle differs by 147253.58606891357 kcal/mol...
   Component nb differs by 197.75036831231213 kcal/mol...
   Component torsion differs by 2427.4454765331916 kcal/mol...
Molecule 1903 has energy difference of 104559.60575007118 kcal/mol; out of tolerance.
   Component bond differs by 9313.925251701376 kcal/mol...
   Component angle differs by 92067.24937207863 kcal/mol...
   Component nb differs by 14.183942867193826 kcal/mol...
   Component torsion differs by 3192.615069158377 kcal/mol...
Molecule 1904 has energy difference of 94313.99123274094 kcal/mol; out of tolerance.
   Component bond differs by 5048.955991234411 kcal/mol...
   Component angle differs by 87238.9209867622 kcal/mol...
   Component nb differs by 23.405706547958115 kcal/mol...
   Component torsion differs by 2049.519961292299 kcal/mol...
Molecule 1911 has energy difference of 34494.849445413456 kcal/mol; out of tolerance.
   Component bond differs by 2195.79168123765 kcal/mol...
   Component angle differs by 30705.361339001454 kcal/mol...
   Component nb differs by 6.269145906658791 kcal/mol...
   Component torsion differs by 1599.9655710810148 kcal/mol...
Molecule 1914 has energy difference of 152694.70178860374 kcal/mol; out of tolerance.
   Component bond differs by 7681.25674775657 kcal/mol...
   Component angle differs by 142685.39166435893 kcal/mol...
   Component nb differs by 10.907721892937701 kcal/mol...
   Component torsion differs by 2338.9610983812186 kcal/mol...
Molecule 1915 has energy difference of 107490.82061971432 kcal/mol; out of tolerance.
   Component bond differs by 7181.920445497151 kcal/mol...
   Component angle differs by 94711.41253434218 kcal/mol...
   Component nb differs by 25.252734029675114 kcal/mol...
   Component torsion differs by 5622.740373904671 kcal/mol...
Molecule 1916 has energy difference of 114005.60539803914 kcal/mol; out of tolerance.
   Component bond differs by 6728.735678218338 kcal/mol...
   Component angle differs by 103073.10380811979 kcal/mol...
   Component nb differs by 39.71509142938866 kcal/mol...
   Component torsion differs by 4243.481003130402 kcal/mol...
Molecule 1917 has energy difference of 119624.48371645881 kcal/mol; out of tolerance.
   Component bond differs by 7964.944027168747 kcal/mol...
   Component angle differs by 108078.60586684688 kcal/mol...
   Component nb differs by 21.32207146265518 kcal/mol...
   Component torsion differs by 3602.2558939058435 kcal/mol...
Molecule 1918 has energy difference of 108068.71709430074 kcal/mol; out of tolerance.
   Component bond differs by 6353.456723045206 kcal/mol...
   Component angle differs by 97700.06570057278 kcal/mol...
   Component nb differs by 22.79763084020038 kcal/mol...
   Component torsion differs by 4037.992301522951 kcal/mol...
Molecule 1921 has energy difference of 72469.64567755072 kcal/mol; out of tolerance.
   Component bond differs by 5109.759540736381 kcal/mol...
   Component angle differs by 62365.160386199925 kcal/mol...
   Component nb differs by 21.832034626051414 kcal/mol...
   Component torsion differs by 5016.557785240473 kcal/mol...
Molecule 1922 has energy difference of 132494.84114810659 kcal/mol; out of tolerance.
   Component bond differs by 8061.701220948528 kcal/mol...
   Component angle differs by 119404.82255845753 kcal/mol...
   Component nb differs by 22.686287229902877 kcal/mol...
   Component torsion differs by 5051.0036559304335 kcal/mol...
Molecule 1923 has energy difference of 188715.11097118896 kcal/mol; out of tolerance.
   Component bond differs by 9990.563944385056 kcal/mol...
   Component angle differs by 175828.6675976203 kcal/mol...
   Component nb differs by 22.35386603569565 kcal/mol...
   Component torsion differs by 2918.233295219285 kcal/mol...
Molecule 1926 has energy difference of 122689.21927506388 kcal/mol; out of tolerance.
   Component bond differs by 7358.015788204141 kcal/mol...
   Component angle differs by 113436.23624350365 kcal/mol...
   Component nb differs by 36.980274732392125 kcal/mol...
   Component torsion differs by 1931.9475180884954 kcal/mol...
Molecule 1927 has energy difference of 119780.96351322201 kcal/mol; out of tolerance.
   Component bond differs by 6094.26531764674 kcal/mol...
   Component angle differs by 108916.43865032365 kcal/mol...
   Component nb differs by 36.384122322434415 kcal/mol...
   Component torsion differs by 4806.643667574061 kcal/mol...
Molecule 1928 has energy difference of 118542.90549044566 kcal/mol; out of tolerance.
   Component bond differs by 7495.0799732477835 kcal/mol...
   Component angle differs by 107205.22501545779 kcal/mol...
   Component nb differs by 11.918324073669908 kcal/mol...
   Component torsion differs by 3854.518825813735 kcal/mol...
Molecule 1931 has energy difference of 83740.27876181729 kcal/mol; out of tolerance.
   Component bond differs by 5138.629306006132 kcal/mol...
   Component angle differs by 74603.97306704852 kcal/mol...
   Component nb differs by 16.0278339407705 kcal/mol...
   Component torsion differs by 4013.7042227034212 kcal/mol...
Molecule 1932 has energy difference of 157438.7818558894 kcal/mol; out of tolerance.
   Component bond differs by 9198.007986519506 kcal/mol...
   Component angle differs by 144509.0847114352 kcal/mol...
   Component nb differs by 46.12426418195252 kcal/mol...
   Component torsion differs by 3777.813422116692 kcal/mol...
Molecule 1933 has energy difference of 100528.36423013259 kcal/mol; out of tolerance.
   Component bond differs by 6280.340339518484 kcal/mol...
   Component angle differs by 92086.17994071053 kcal/mol...
   Component nb differs by 9.910117882405387 kcal/mol...
   Component torsion differs by 2171.7540677859784 kcal/mol...
Molecule 1934 has energy difference of 111411.26319167124 kcal/mol; out of tolerance.
   Component bond differs by 5804.311277638814 kcal/mol...
   Component angle differs by 103248.2288247771 kcal/mol...
   Component nb differs by 33.32234619798492 kcal/mol...
   Component torsion differs by 2392.0454354533067 kcal/mol...
Molecule 1935 has energy difference of 152109.20511894356 kcal/mol; out of tolerance.
   Component bond differs by 7699.723161872755 kcal/mol...
   Component angle differs by 138418.04036419303 kcal/mol...
   Component nb differs by 8.46046281953387 kcal/mol...
   Component torsion differs by 5999.902055697302 kcal/mol...
Molecule 1939 has energy difference of 77151.67234201304 kcal/mol; out of tolerance.
   Component bond differs by 4861.212609130793 kcal/mol...
   Component angle differs by 70393.34021074424 kcal/mol...
   Component nb differs by 8.150443897247351 kcal/mol...
   Component torsion differs by 1905.2699660352441 kcal/mol...
Molecule 1940 has energy difference of 128737.19804400546 kcal/mol; out of tolerance.
   Component bond differs by 9015.044709775022 kcal/mol...
   Component angle differs by 116947.13379704136 kcal/mol...
   Component nb differs by 217.83472139968737 kcal/mol...
   Component torsion differs by 2992.854258588761 kcal/mol...
Molecule 1943 has energy difference of 163388.15032090805 kcal/mol; out of tolerance.
   Component bond differs by 7628.805001395963 kcal/mol...
   Component angle differs by 155760.00445028828 kcal/mol...
   Component nb differs by 42.20923035246481 kcal/mol...
   Component torsion differs by 41.550099576260834 kcal/mol...
Molecule 1945 has energy difference of 96636.42367390775 kcal/mol; out of tolerance.
   Component bond differs by 4911.558984705377 kcal/mol...
   Component angle differs by 88592.18671979211 kcal/mol...
   Component torsion differs by 3135.576464906347 kcal/mol...
Molecule 1950 has energy difference of 86901.44998940581 kcal/mol; out of tolerance.
   Component bond differs by 5396.113121565138 kcal/mol...
   Component angle differs by 79085.62628722985 kcal/mol...
   Component nb differs by 17.28470477117177 kcal/mol...
   Component torsion differs by 2436.9952853820087 kcal/mol...
Molecule 1951 has energy difference of 116864.73665079314 kcal/mol; out of tolerance.
   Component bond differs by 6519.55878926564 kcal/mol...
   Component angle differs by 106294.4864920763 kcal/mol...
   Component torsion differs by 4053.21796358259 kcal/mol...
Molecule 1953 has energy difference of 146261.27373558652 kcal/mol; out of tolerance.
   Component bond differs by 7915.91090019682 kcal/mol...
   Component angle differs by 133158.76731169183 kcal/mol...
   Component nb differs by 21.608602375473104 kcal/mol...
   Component torsion differs by 5208.204126073348 kcal/mol...
Molecule 1954 has energy difference of 102432.10372092994 kcal/mol; out of tolerance.
   Component bond differs by 7098.188451406514 kcal/mol...
   Component angle differs by 92096.794327661 kcal/mol...
   Component torsion differs by 3240.184663095307 kcal/mol...
Molecule 1955 has energy difference of 55123.80135704956 kcal/mol; out of tolerance.
   Component bond differs by 4078.712408689209 kcal/mol...
   Component angle differs by 49612.68060250836 kcal/mol...
   Component nb differs by 4.057877184645734 kcal/mol...
   Component torsion differs by 1436.4662230366357 kcal/mol...
Molecule 1960 has energy difference of 138965.18346233203 kcal/mol; out of tolerance.
   Component bond differs by 7705.974105984315 kcal/mol...
   Component angle differs by 129379.58677505334 kcal/mol...
   Component nb differs by 10.605899310542306 kcal/mol...
   Component torsion differs by 1890.2284806049258 kcal/mol...
Molecule 1961 has energy difference of 102611.0627288687 kcal/mol; out of tolerance.
   Component bond differs by 7694.685707839193 kcal/mol...
   Component angle differs by 94011.22558342793 kcal/mol...
   Component nb differs by 23.05007046883327 kcal/mol...
   Component torsion differs by 928.2015080704111 kcal/mol...
Molecule 1964 has energy difference of 113024.78917621687 kcal/mol; out of tolerance.
   Component bond differs by 8302.07594460765 kcal/mol...
   Component angle differs by 101546.96529236149 kcal/mol...
   Component nb differs by 65.8038372908689 kcal/mol...
   Component torsion differs by 3241.5517765385944 kcal/mol...
Molecule 1966 has energy difference of 95439.94007558892 kcal/mol; out of tolerance.
   Component bond differs by 5714.017901511612 kcal/mol...
   Component angle differs by 85228.84279402789 kcal/mol...
   Component nb differs by 10.615234548127749 kcal/mol...
   Component torsion differs by 4507.694614597536 kcal/mol...
Molecule 1967 has energy difference of 99242.45010692776 kcal/mol; out of tolerance.
   Component bond differs by 6146.467098072937 kcal/mol...
   Component angle differs by 92584.92201985359 kcal/mol...
   Component nb differs by 8.820850319668525 kcal/mol...
   Component torsion differs by 519.8818393208961 kcal/mol...
Molecule 1969 has energy difference of 153110.3902923839 kcal/mol; out of tolerance.
   Component bond differs by 9986.040662771578 kcal/mol...
   Component angle differs by 136912.52722091047 kcal/mol...
   Component nb differs by 16.610405038204632 kcal/mol...
   Component torsion differs by 6228.43281374006 kcal/mol...
Molecule 1971 has energy difference of 121424.72535061817 kcal/mol; out of tolerance.
   Component bond differs by 6852.83410901109 kcal/mol...
   Component angle differs by 113370.88679686937 kcal/mol...
   Component nb differs by 7.985498462466644 kcal/mol...
   Component torsion differs by 1208.9899432001678 kcal/mol...
Molecule 1972 has energy difference of 88003.45200625109 kcal/mol; out of tolerance.
   Component bond differs by 5821.551827471979 kcal/mol...
   Component angle differs by 75894.04224562838 kcal/mol...
   Component nb differs by 21.812989318829178 kcal/mol...
   Component torsion differs by 6309.670922469552 kcal/mol...
Molecule 1974 has energy difference of 113975.01023521835 kcal/mol; out of tolerance.
   Component bond differs by 7442.839737445928 kcal/mol...
   Component angle differs by 104360.19636554213 kcal/mol...
   Component nb differs by 6.497233039631832 kcal/mol...
   Component torsion differs by 2178.4713652699147 kcal/mol...
Molecule 1975 has energy difference of 119220.53378218145 kcal/mol; out of tolerance.
   Component bond differs by 6247.320351654757 kcal/mol...
   Component angle differs by 110020.70833255512 kcal/mol...
   Component nb differs by 9.540948928120079 kcal/mol...
   Component torsion differs by 2962.04604689967 kcal/mol...
Molecule 1976 has energy difference of 124087.64808646699 kcal/mol; out of tolerance.
   Component bond differs by 6879.875175347697 kcal/mol...
   Component angle differs by 112755.35915546109 kcal/mol...
   Component nb differs by 18.769551217345175 kcal/mol...
   Component torsion differs by 4471.18330687557 kcal/mol...
Molecule 1978 has energy difference of 111698.31654283023 kcal/mol; out of tolerance.
   Component bond differs by 5973.739848085378 kcal/mol...
   Component angle differs by 103443.65443654178 kcal/mol...
   Component torsion differs by 2284.8669432902566 kcal/mol...
Molecule 1981 has energy difference of 85222.10808974404 kcal/mol; out of tolerance.
   Component bond differs by 4936.650775227218 kcal/mol...
   Component angle differs by 78645.3655135393 kcal/mol...
   Component torsion differs by 1643.4691113629078 kcal/mol...
Molecule 1982 has energy difference of 159529.09598666776 kcal/mol; out of tolerance.
   Component bond differs by 10787.459598491185 kcal/mol...
   Component angle differs by 144548.9710214095 kcal/mol...
   Component nb differs by 70.91058219545461 kcal/mol...
   Component torsion differs by 4263.575948962521 kcal/mol...
Molecule 1984 has energy difference of 130193.63758336839 kcal/mol; out of tolerance.
   Component bond differs by 8203.420750614096 kcal/mol...
   Component angle differs by 117316.04827146565 kcal/mol...
   Component nb differs by 16.67080503187466 kcal/mol...
   Component torsion differs by 4690.839366320518 kcal/mol...
Molecule 1985 has energy difference of 131297.14136295667 kcal/mol; out of tolerance.
   Component bond differs by 8005.415297125034 kcal/mol...
   Component angle differs by 120112.34726532627 kcal/mol...
   Component nb differs by 159.11066962084604 kcal/mol...
   Component torsion differs by 3338.4894701261983 kcal/mol...
Molecule 1991 has energy difference of 119142.01969410415 kcal/mol; out of tolerance.
   Component bond differs by 5866.538638060184 kcal/mol...
   Component angle differs by 112451.85980278607 kcal/mol...
   Component nb differs by 78.23884264858833 kcal/mol...
   Component torsion differs by 901.8600959064985 kcal/mol...
Molecule 1992 has energy difference of 149271.51257633755 kcal/mol; out of tolerance.
   Component bond differs by 9596.806718602356 kcal/mol...
   Component angle differs by 137950.2962189263 kcal/mol...
   Component nb differs by 597.8089241263799 kcal/mol...
   Component torsion differs by 2322.218562935272 kcal/mol...
Molecule 1994 has energy difference of 89556.1428950372 kcal/mol; out of tolerance.
   Component bond differs by 5320.042570920582 kcal/mol...
   Component angle differs by 80477.84989454533 kcal/mol...
   Component torsion differs by 3762.216983235817 kcal/mol...
Molecule 1996 has energy difference of 150422.12241088285 kcal/mol; out of tolerance.
   Component bond differs by 10382.307747511619 kcal/mol...
   Component angle differs by 133951.68987898735 kcal/mol...
   Component nb differs by 87.68274073406111 kcal/mol...
   Component torsion differs by 6175.807525117942 kcal/mol...
Molecule 1997 has energy difference of 74553.46394534157 kcal/mol; out of tolerance.
   Component bond differs by 3860.7309236232427 kcal/mol...
   Component angle differs by 68140.07373036374 kcal/mol...
   Component nb differs by 18.92259436143898 kcal/mol...
   Component torsion differs by 2571.5818857160457 kcal/mol...
Molecule 1998 has energy difference of 108699.64936611675 kcal/mol; out of tolerance.
   Component bond differs by 8071.8565686173115 kcal/mol...
   Component angle differs by 98153.43691479221 kcal/mol...
   Component nb differs by 29.71075457517716 kcal/mol...
   Component torsion differs by 2504.0666372823775 kcal/mol...
Molecule 2000 has energy difference of 83407.7316714072 kcal/mol; out of tolerance.
   Component bond differs by 5896.6551072217 kcal/mol...
   Component angle differs by 72130.1760728954 kcal/mol...
   Component torsion differs by 5383.8351879589945 kcal/mol...
Molecule 2002 has energy difference of 104202.16951158275 kcal/mol; out of tolerance.
   Component bond differs by 5402.702360409597 kcal/mol...
   Component angle differs by 97391.00959391691 kcal/mol...
   Component nb differs by 52.63180336253142 kcal/mol...
   Component torsion differs by 1461.0893606187678 kcal/mol...
Molecule 2004 has energy difference of 131300.73761120223 kcal/mol; out of tolerance.
   Component bond differs by 7319.249904281121 kcal/mol...
   Component angle differs by 120716.59879942812 kcal/mol...
   Component nb differs by 22.052723586521882 kcal/mol...
   Component torsion differs by 3286.941631079519 kcal/mol...
Molecule 2005 has energy difference of 137573.34635897988 kcal/mol; out of tolerance.
   Component bond differs by 6725.224671763112 kcal/mol...
   Component angle differs by 128008.6402704417 kcal/mol...
   Component nb differs by 12.740521807895329 kcal/mol...
   Component torsion differs by 2852.2219385829767 kcal/mol...
Molecule 2007 has energy difference of 82439.97031877596 kcal/mol; out of tolerance.
   Component bond differs by 6224.62474946668 kcal/mol...
   Component angle differs by 72655.6267430737 kcal/mol...
   Component nb differs by 10.9899380642528 kcal/mol...
   Component torsion differs by 3570.7087642998295 kcal/mol...
Molecule 2008 has energy difference of 71882.92119336531 kcal/mol; out of tolerance.
   Component bond differs by 4274.786620528863 kcal/mol...
   Component angle differs by 65210.63769168172 kcal/mol...
   Component torsion differs by 2399.974217177344 kcal/mol...
Molecule 2011 has energy difference of 120170.82958674498 kcal/mol; out of tolerance.
   Component bond differs by 6433.323423032394 kcal/mol...
   Component angle differs by 111899.45477153653 kcal/mol...
   Component nb differs by 12.064680693446457 kcal/mol...
   Component torsion differs by 1850.11607286951 kcal/mol...
Molecule 2012 has energy difference of 104884.49390235469 kcal/mol; out of tolerance.
   Component bond differs by 6225.820731864837 kcal/mol...
   Component angle differs by 96457.65219701908 kcal/mol...
   Component nb differs by 9.343937241492043 kcal/mol...
   Component torsion differs by 2210.364910712256 kcal/mol...
Molecule 2013 has energy difference of 134921.30271002513 kcal/mol; out of tolerance.
   Component bond differs by 10043.076362714173 kcal/mol...
   Component angle differs by 120514.29782615714 kcal/mol...
   Component nb differs by 19.05342255510372 kcal/mol...
   Component torsion differs by 4382.981943708882 kcal/mol...
Molecule 2018 has energy difference of 65929.79557493496 kcal/mol; out of tolerance.
   Component bond differs by 4190.261353848849 kcal/mol...
   Component angle differs by 58544.98178093026 kcal/mol...
   Component nb differs by 5.412818767062027 kcal/mol...
   Component torsion differs by 3199.965258922903 kcal/mol...
Molecule 2019 has energy difference of 84527.07278562969 kcal/mol; out of tolerance.
   Component bond differs by 5336.795016341642 kcal/mol...
   Component angle differs by 76354.25961873593 kcal/mol...
   Component nb differs by 5.640318915074873 kcal/mol...
   Component torsion differs by 2841.658469467182 kcal/mol...
Molecule 2020 has energy difference of 123616.2456975098 kcal/mol; out of tolerance.
   Component bond differs by 6428.860912825884 kcal/mol...
   Component angle differs by 113356.68574005872 kcal/mol...
   Component nb differs by 8.560336759645338 kcal/mol...
   Component torsion differs by 3839.25938138483 kcal/mol...
Molecule 2021 has energy difference of 85211.92012116117 kcal/mol; out of tolerance.
   Component bond differs by 5601.543451919006 kcal/mol...
   Component angle differs by 77157.09498370954 kcal/mol...
   Component nb differs by 5.510829458186909 kcal/mol...
   Component torsion differs by 2458.792514990819 kcal/mol...
Molecule 2022 has energy difference of 164255.3293641422 kcal/mol; out of tolerance.
   Component bond differs by 10301.308436367872 kcal/mol...
   Component angle differs by 150193.60335348456 kcal/mol...
   Component nb differs by 466.7785322434796 kcal/mol...
   Component torsion differs by 4227.196106533242 kcal/mol...
Molecule 2024 has energy difference of 124995.52588020584 kcal/mol; out of tolerance.
   Component bond differs by 7148.667403680123 kcal/mol...
   Component angle differs by 114048.97991009714 kcal/mol...
   Component nb differs by 23.886409941691568 kcal/mol...
   Component torsion differs by 3821.7649763702725 kcal/mol...
Molecule 2025 has energy difference of 142723.0512868807 kcal/mol; out of tolerance.
   Component bond differs by 9379.505241458899 kcal/mol...
   Component angle differs by 129178.46538633069 kcal/mol...
   Component nb differs by 12.936389774899567 kcal/mol...
   Component torsion differs by 4178.017048866007 kcal/mol...
Molecule 2027 has energy difference of 101069.0928383108 kcal/mol; out of tolerance.
   Component bond differs by 5924.364520203677 kcal/mol...
   Component angle differs by 90929.92726502418 kcal/mol...
   Component torsion differs by 4217.945916760037 kcal/mol...
Molecule 2028 has energy difference of 117065.5658119688 kcal/mol; out of tolerance.
   Component bond differs by 7035.938864820336 kcal/mol...
   Component angle differs by 105138.34387915311 kcal/mol...
   Component torsion differs by 4889.819989311008 kcal/mol...
Molecule 2029 has energy difference of 87271.36893337614 kcal/mol; out of tolerance.
   Component bond differs by 5799.6090032714355 kcal/mol...
   Component angle differs by 79290.10187346014 kcal/mol...
   Component nb differs by 12.548893471352864 kcal/mol...
   Component torsion differs by 2194.2069501159094 kcal/mol...
Molecule 2030 has energy difference of 120022.42937235806 kcal/mol; out of tolerance.
   Component bond differs by 7455.426426503697 kcal/mol...
   Component angle differs by 107192.11251930619 kcal/mol...
   Component nb differs by 48.552119770590565 kcal/mol...
   Component torsion differs by 5423.442546318784 kcal/mol...
Molecule 2031 has energy difference of 106238.57068360815 kcal/mol; out of tolerance.
   Component bond differs by 7373.1715977397325 kcal/mol...
   Component angle differs by 97301.33945154991 kcal/mol...
   Component nb differs by 19.35678010661336 kcal/mol...
   Component torsion differs by 1583.4164144251379 kcal/mol...
Molecule 2032 has energy difference of 160088.4800307756 kcal/mol; out of tolerance.
   Component bond differs by 9188.945019890969 kcal/mol...
   Component angle differs by 147358.42000954968 kcal/mol...
   Component nb differs by 38.35848368862251 kcal/mol...
   Component torsion differs by 3579.4734850235077 kcal/mol...
Molecule 2033 has energy difference of 117924.8475107639 kcal/mol; out of tolerance.
   Component bond differs by 7142.07803014703 kcal/mol...
   Component angle differs by 105918.90063651087 kcal/mol...
   Component nb differs by 27.692789931092797 kcal/mol...
   Component torsion differs by 4891.561634037103 kcal/mol...
Molecule 2034 has energy difference of 50327.94739104846 kcal/mol; out of tolerance.
   Component bond differs by 3403.8866509477702 kcal/mol...
   Component angle differs by 46107.89536207433 kcal/mol...
   Component nb differs by 5.537390903566693 kcal/mol...
   Component torsion differs by 821.7027689299322 kcal/mol...
Molecule 2036 has energy difference of 64512.69990452989 kcal/mol; out of tolerance.
   Component bond differs by 3541.8347992849235 kcal/mol...
   Component angle differs by 60252.0263397941 kcal/mol...
   Component torsion differs by 722.5976801709207 kcal/mol...
Molecule 2037 has energy difference of 106306.06627477892 kcal/mol; out of tolerance.
   Component bond differs by 6246.615361829019 kcal/mol...
   Component angle differs by 95783.33449070252 kcal/mol...
   Component nb differs by 4.330736605862647 kcal/mol...
   Component torsion differs by 4280.4471588532515 kcal/mol...
Molecule 2040 has energy difference of 141327.82094487452 kcal/mol; out of tolerance.
   Component bond differs by 8279.447434363368 kcal/mol...
   Component angle differs by 131347.17038224617 kcal/mol...
   Component nb differs by 13.10968577660159 kcal/mol...
   Component torsion differs by 1714.3128140415936 kcal/mol...
Molecule 2043 has energy difference of 64328.59072263849 kcal/mol; out of tolerance.
   Component bond differs by 3625.2691739262273 kcal/mol...
   Component angle differs by 59164.442149374314 kcal/mol...
   Component nb differs by 6.416373691455495 kcal/mol...
   Component torsion differs by 1545.2957730294042 kcal/mol...
Molecule 2044 has energy difference of 88195.99412203033 kcal/mol; out of tolerance.
   Component bond differs by 5553.900739285241 kcal/mol...
   Component angle differs by 80003.92383603226 kcal/mol...
   Component nb differs by 4.203804547407649 kcal/mol...
   Component torsion differs by 2642.3733512602385 kcal/mol...
Molecule 2045 has energy difference of 116917.68249763823 kcal/mol; out of tolerance.
   Component bond differs by 5510.239260386649 kcal/mol...
   Component angle differs by 107216.91679494952 kcal/mol...
   Component nb differs by 9.407933697645097 kcal/mol...
   Component torsion differs by 4199.93437599972 kcal/mol...
Molecule 2046 has energy difference of 123571.33065698147 kcal/mol; out of tolerance.
   Component bond differs by 6751.871791699363 kcal/mol...
   Component angle differs by 113781.1281479093 kcal/mol...
   Component nb differs by 22.07495563198823 kcal/mol...
   Component torsion differs by 3060.405673004792 kcal/mol...
Molecule 2047 has energy difference of 85488.16069544319 kcal/mol; out of tolerance.
   Component bond differs by 5777.076224000319 kcal/mol...
   Component angle differs by 75943.72128496709 kcal/mol...
   Component nb differs by 7.701113095535113 kcal/mol...
   Component torsion differs by 3775.0642995713215 kcal/mol...
Molecule 2051 has energy difference of 139652.06689254177 kcal/mol; out of tolerance.
   Component bond differs by 8640.690785375626 kcal/mol...
   Component angle differs by 128030.65818046442 kcal/mol...
   Component nb differs by 17.290523072046817 kcal/mol...
   Component torsion differs by 2998.0084497738 kcal/mol...
Molecule 2052 has energy difference of 169972.57221041602 kcal/mol; out of tolerance.
   Component bond differs by 10447.671716430355 kcal/mol...
   Component angle differs by 156232.2908782523 kcal/mol...
   Component nb differs by 22.87566047910201 kcal/mol...
   Component torsion differs by 3315.485276212489 kcal/mol...
Molecule 2055 has energy difference of 160589.2555513356 kcal/mol; out of tolerance.
   Component bond differs by 10370.430197934158 kcal/mol...
   Component angle differs by 148941.3781739867 kcal/mol...
   Component nb differs by 57.14158448348107 kcal/mol...
   Component torsion differs by 1334.5887638982072 kcal/mol...
Molecule 2056 has energy difference of 77984.38961745353 kcal/mol; out of tolerance.
   Component bond differs by 4795.035664991577 kcal/mol...
   Component angle differs by 69471.83925835247 kcal/mol...
   Component nb differs by 11.019516439954682 kcal/mol...
   Component torsion differs by 3728.5342105494487 kcal/mol...
Molecule 2059 has energy difference of 76278.2439308407 kcal/mol; out of tolerance.
   Component bond differs by 4432.151064114693 kcal/mol...
   Component angle differs by 69653.62453587886 kcal/mol...
   Component nb differs by 4.798746654101888 kcal/mol...
   Component torsion differs by 2197.2670775012575 kcal/mol...
Molecule 2060 has energy difference of 91496.45388526219 kcal/mol; out of tolerance.
   Component bond differs by 4223.243278556671 kcal/mol...
   Component angle differs by 86479.60235388755 kcal/mol...
   Component nb differs by 6.392466325124589 kcal/mol...
   Component torsion differs by 800.000719143088 kcal/mol...
Molecule 2061 has energy difference of 84332.62054319518 kcal/mol; out of tolerance.
   Component bond differs by 5936.230720412135 kcal/mol...
   Component angle differs by 72743.05812399168 kcal/mol...
   Component nb differs by 34.61261750409067 kcal/mol...
   Component torsion differs by 5687.944316295452 kcal/mol...
Molecule 2067 has energy difference of 112062.77627798238 kcal/mol; out of tolerance.
   Component bond differs by 5817.202740064783 kcal/mol...
   Component angle differs by 106237.98820034051 kcal/mol...
   Component nb differs by 28.552401311865502 kcal/mol...
   Component torsion differs by 36.13773888894619 kcal/mol...
Molecule 2068 has energy difference of 120066.25536432979 kcal/mol; out of tolerance.
   Component bond differs by 6915.449276865011 kcal/mol...
   Component angle differs by 109541.86034789385 kcal/mol...
   Component nb differs by 9.236612313970193 kcal/mol...
   Component torsion differs by 3618.182351884895 kcal/mol...
Molecule 2069 has energy difference of 164935.02728640914 kcal/mol; out of tolerance.
   Component bond differs by 9289.256681361063 kcal/mol...
   Component angle differs by 151390.9560174487 kcal/mol...
   Component nb differs by 11.06828615393248 kcal/mol...
   Component torsion differs by 4265.882873753302 kcal/mol...
Molecule 2072 has energy difference of 127911.18331283586 kcal/mol; out of tolerance.
   Component bond differs by 8299.51650398308 kcal/mol...
   Component angle differs by 116211.2622775367 kcal/mol...
   Component nb differs by 14.60495322365138 kcal/mol...
   Component torsion differs by 3415.0094845396943 kcal/mol...
Molecule 2074 has energy difference of 91457.81988427971 kcal/mol; out of tolerance.
   Component bond differs by 6484.95234140221 kcal/mol...
   Component angle differs by 82705.30375835291 kcal/mol...
   Component nb differs by 33.407307265966004 kcal/mol...
   Component torsion differs by 2300.971091790558 kcal/mol...
Molecule 2076 has energy difference of 63420.59391114666 kcal/mol; out of tolerance.
   Component bond differs by 3465.206984641178 kcal/mol...
   Component angle differs by 56732.89221741114 kcal/mol...
   Component torsion differs by 3221.6851512066046 kcal/mol...
Molecule 2078 has energy difference of 130893.09847396913 kcal/mol; out of tolerance.
   Component bond differs by 9207.969003832635 kcal/mol...
   Component angle differs by 116301.47250039458 kcal/mol...
   Component nb differs by 8.826074173381466 kcal/mol...
   Component torsion differs by 5392.483043915329 kcal/mol...
Molecule 2079 has energy difference of 95716.12140310543 kcal/mol; out of tolerance.
   Component bond differs by 5433.10530639357 kcal/mol...
   Component angle differs by 87757.62461898154 kcal/mol...
   Component nb differs by 8.697265394705125 kcal/mol...
   Component torsion differs by 2534.088743125023 kcal/mol...
Molecule 2082 has energy difference of 61313.0968452048 kcal/mol; out of tolerance.
   Component bond differs by 3886.634509585567 kcal/mol...
   Component angle differs by 53832.59342188248 kcal/mol...
   Component nb differs by 6.08529238211988 kcal/mol...
   Component torsion differs by 3599.9542061188718 kcal/mol...
Molecule 2083 has energy difference of 114382.58667796344 kcal/mol; out of tolerance.
   Component bond differs by 8543.73100577782 kcal/mol...
   Component angle differs by 101956.80721297787 kcal/mol...
   Component nb differs by 27.224912412918556 kcal/mol...
   Component torsion differs by 3909.2733716206662 kcal/mol...
Molecule 2084 has energy difference of 70910.6481455692 kcal/mol; out of tolerance.
   Component bond differs by 5587.409306495383 kcal/mol...
   Component angle differs by 62114.58509819142 kcal/mol...
   Component torsion differs by 3210.7287512061657 kcal/mol...
Molecule 2085 has energy difference of 103158.10642425866 kcal/mol; out of tolerance.
   Component bond differs by 8204.896762571161 kcal/mol...
   Component angle differs by 92197.93942398799 kcal/mol...
   Component nb differs by 12.51422256821144 kcal/mol...
   Component torsion differs by 2767.7844602677196 kcal/mol...
Molecule 2086 has energy difference of 90767.62565591554 kcal/mol; out of tolerance.
   Component bond differs by 8199.124744239796 kcal/mol...
   Component angle differs by 78626.49180818281 kcal/mol...
   Component nb differs by 4.748046784603614 kcal/mol...
   Component torsion differs by 3946.7571502775436 kcal/mol...
Molecule 2089 has energy difference of 142687.2926517655 kcal/mol; out of tolerance.
   Component bond differs by 7995.852283315499 kcal/mol...
   Component angle differs by 129841.18184433918 kcal/mol...
   Component nb differs by 5.024067004043632 kcal/mol...
   Component torsion differs by 4855.282591114849 kcal/mol...
Molecule 2090 has energy difference of 157107.82318469975 kcal/mol; out of tolerance.
   Component bond differs by 11110.176701665807 kcal/mol...
   Component angle differs by 141541.3494807961 kcal/mol...
   Component nb differs by 37.98814781015178 kcal/mol...
   Component torsion differs by 4494.285150048039 kcal/mol...
Molecule 2097 has energy difference of 148432.81254335577 kcal/mol; out of tolerance.
   Component bond differs by 8311.085888220374 kcal/mol...
   Component angle differs by 134509.41889036118 kcal/mol...
   Component nb differs by 7.147864294335468 kcal/mol...
   Component torsion differs by 5619.45562906854 kcal/mol...
Molecule 2098 has energy difference of 137001.02135715002 kcal/mol; out of tolerance.
   Component bond differs by 9207.539582033065 kcal/mol...
   Component angle differs by 119476.39993148211 kcal/mol...
   Component nb differs by 9.765700376361407 kcal/mol...
   Component torsion differs by 8326.847544011182 kcal/mol...
Molecule 2099 has energy difference of 138957.82106284364 kcal/mol; out of tolerance.
   Component bond differs by 8322.424048075625 kcal/mol...
   Component angle differs by 127609.04710728937 kcal/mol...
   Component nb differs by 14.328291285899443 kcal/mol...
   Component torsion differs by 3040.678198764525 kcal/mol...
Molecule 2102 has energy difference of 114570.00398383332 kcal/mol; out of tolerance.
   Component bond differs by 6268.514980446334 kcal/mol...
   Component angle differs by 105864.40203790381 kcal/mol...
   Component nb differs by 6.33680149093687 kcal/mol...
   Component torsion differs by 2443.4237669741233 kcal/mol...
Molecule 2105 has energy difference of 109805.64729076692 kcal/mol; out of tolerance.
   Component bond differs by 5229.681462484525 kcal/mol...
   Component angle differs by 102256.31425953624 kcal/mol...
   Component torsion differs by 2321.705054992358 kcal/mol...
Molecule 2106 has energy difference of 152893.50688860953 kcal/mol; out of tolerance.
   Component bond differs by 8022.925158353143 kcal/mol...
   Component angle differs by 143552.05405436418 kcal/mol...
   Component nb differs by 29.832991684123098 kcal/mol...
   Component torsion differs by 1348.3606675763097 kcal/mol...
Molecule 2107 has energy difference of 79405.75974369489 kcal/mol; out of tolerance.
   Component bond differs by 4438.837307674677 kcal/mol...
   Component angle differs by 68995.82953030487 kcal/mol...
   Component nb differs by 4.0977136924601085 kcal/mol...
   Component torsion differs by 5975.190619407805 kcal/mol...
Molecule 2112 has energy difference of 111209.22916266437 kcal/mol; out of tolerance.
   Component bond differs by 6894.253464602207 kcal/mol...
   Component angle differs by 101790.22617405685 kcal/mol...
   Component nb differs by 17.723898841640754 kcal/mol...
   Component torsion differs by 2542.473422846954 kcal/mol...
Molecule 2114 has energy difference of 98791.42697702549 kcal/mol; out of tolerance.
   Component bond differs by 5923.493142048215 kcal/mol...
   Component angle differs by 91096.21487182927 kcal/mol...
   Component nb differs by 23.650069198104735 kcal/mol...
   Component torsion differs by 1795.3690323461053 kcal/mol...
Molecule 2115 has energy difference of 148858.998516358 kcal/mol; out of tolerance.
   Component bond differs by 6488.457219496596 kcal/mol...
   Component angle differs by 139924.92642760987 kcal/mol...
   Component nb differs by 7.398649304406287 kcal/mol...
   Component torsion differs by 2453.013518555902 kcal/mol...
Molecule 2116 has energy difference of 103023.21998160084 kcal/mol; out of tolerance.
   Component bond differs by 6828.859755201187 kcal/mol...
   Component angle differs by 93013.35154118635 kcal/mol...
   Component nb differs by 15.432136957023006 kcal/mol...
   Component torsion differs by 3196.440822170331 kcal/mol...
Molecule 2117 has energy difference of 75094.67308404454 kcal/mol; out of tolerance.
   Component bond differs by 5798.33813888501 kcal/mol...
   Component angle differs by 67750.59179332573 kcal/mol...
   Component torsion differs by 1546.6404852400262 kcal/mol...
Molecule 2119 has energy difference of 93192.60413440011 kcal/mol; out of tolerance.
   Component bond differs by 5911.8166151975765 kcal/mol...
   Component angle differs by 85528.76742232972 kcal/mol...
   Component nb differs by 9.819023942930423 kcal/mol...
   Component torsion differs by 1761.8391208157461 kcal/mol...
Molecule 2120 has energy difference of 145915.38609736046 kcal/mol; out of tolerance.
   Component bond differs by 8109.065279485249 kcal/mol...
   Component angle differs by 133049.83963565965 kcal/mol...
   Component nb differs by 28.112604403519303 kcal/mol...
   Component torsion differs by 4784.59378661905 kcal/mol...
Molecule 2121 has energy difference of 133548.188198083 kcal/mol; out of tolerance.
   Component bond differs by 7876.385389633912 kcal/mol...
   Component angle differs by 119245.92724511604 kcal/mol...
   Component nb differs by 24.705257290471042 kcal/mol...
   Component torsion differs by 6450.580820623534 kcal/mol...
Molecule 2124 has energy difference of 88848.63147351796 kcal/mol; out of tolerance.
   Component bond differs by 5333.839050676574 kcal/mol...
   Component angle differs by 79748.02686299082 kcal/mol...
   Component nb differs by 8.258108521456059 kcal/mol...
   Component torsion differs by 3775.0236683720245 kcal/mol...
Molecule 2127 has energy difference of 92331.09755372169 kcal/mol; out of tolerance.
   Component bond differs by 4660.206491590351 kcal/mol...
   Component angle differs by 86093.21021866506 kcal/mol...
   Component nb differs by 27.576511661100756 kcal/mol...
   Component torsion differs by 1605.2573551273663 kcal/mol...
Molecule 2128 has energy difference of 63193.10593722144 kcal/mol; out of tolerance.
   Component bond differs by 3806.816812347104 kcal/mol...
   Component angle differs by 56952.497410538264 kcal/mol...
   Component nb differs by 4.153964451202213 kcal/mol...
   Component torsion differs by 2437.9456787872555 kcal/mol...
Molecule 2133 has energy difference of 143047.9614743796 kcal/mol; out of tolerance.
   Component bond differs by 7388.147821173209 kcal/mol...
   Component angle differs by 133318.58078899208 kcal/mol...
   Component nb differs by 60.285484817459796 kcal/mol...
   Component torsion differs by 2401.5183490317936 kcal/mol...
Molecule 2135 has energy difference of 118284.31879992074 kcal/mol; out of tolerance.
   Component bond differs by 7975.716471537047 kcal/mol...
   Component angle differs by 106762.85147662737 kcal/mol...
   Component nb differs by 35.61588611233442 kcal/mol...
   Component torsion differs by 3581.3667378686705 kcal/mol...
Molecule 2138 has energy difference of 111030.72480732582 kcal/mol; out of tolerance.
   Component bond differs by 6762.003483387052 kcal/mol...
   Component angle differs by 99049.71818401827 kcal/mol...
   Component torsion differs by 5221.700841580486 kcal/mol...
Molecule 2139 has energy difference of 65400.66743383542 kcal/mol; out of tolerance.
   Component bond differs by 4656.093763566456 kcal/mol...
   Component angle differs by 56742.61703091398 kcal/mol...
   Component torsion differs by 4001.501070986809 kcal/mol...
Molecule 2140 has energy difference of 126673.7804547862 kcal/mol; out of tolerance.
   Component bond differs by 5778.763154102883 kcal/mol...
   Component angle differs by 116106.49105095203 kcal/mol...
   Component nb differs by 12.239445744868789 kcal/mol...
   Component torsion differs by 4800.765695476181 kcal/mol...
Molecule 2143 has energy difference of 85417.3372855855 kcal/mol; out of tolerance.
   Component bond differs by 4684.0287915895715 kcal/mol...
   Component angle differs by 78350.65360013519 kcal/mol...
   Component nb differs by 12.415628968794962 kcal/mol...
   Component torsion differs by 2395.0705228295474 kcal/mol...
Molecule 2144 has energy difference of 87351.5480073222 kcal/mol; out of tolerance.
   Component bond differs by 6005.602388631909 kcal/mol...
   Component angle differs by 76164.80007283342 kcal/mol...
   Component nb differs by 13.367429538216722 kcal/mol...
   Component torsion differs by 5194.512975395086 kcal/mol...
Molecule 2146 has energy difference of 159600.56140618154 kcal/mol; out of tolerance.
   Component bond differs by 9054.677098350538 kcal/mol...
   Component angle differs by 148551.50281645524 kcal/mol...
   Component nb differs by 11.906926755879928 kcal/mol...
   Component torsion differs by 2006.2884181316783 kcal/mol...
Molecule 2147 has energy difference of 120438.12799222411 kcal/mol; out of tolerance.
   Component bond differs by 7390.93510586666 kcal/mol...
   Component angle differs by 111040.1548415267 kcal/mol...
   Component nb differs by 10.391300064973185 kcal/mol...
   Component torsion differs by 2017.4293448957228 kcal/mol...
Molecule 2148 has energy difference of 87801.81773925215 kcal/mol; out of tolerance.
   Component bond differs by 5656.297751019811 kcal/mol...
   Component angle differs by 74946.68513354128 kcal/mol...
   Component torsion differs by 7199.936667541463 kcal/mol...
Molecule 2149 has energy difference of 139713.24132447102 kcal/mol; out of tolerance.
   Component bond differs by 9570.170808209112 kcal/mol...
   Component angle differs by 127113.30458700775 kcal/mol...
   Component nb differs by 10.23970855998366 kcal/mol...
   Component torsion differs by 3040.005637814152 kcal/mol...
Molecule 2150 has energy difference of 148859.86936329879 kcal/mol; out of tolerance.
   Component bond differs by 9878.879152156771 kcal/mol...
   Component angle differs by 135924.107792965 kcal/mol...
   Component nb differs by 7.001889118134074 kcal/mol...
   Component torsion differs by 3063.8843072951568 kcal/mol...
Molecule 2151 has energy difference of 66824.26613149846 kcal/mol; out of tolerance.
   Component bond differs by 4437.103542324633 kcal/mol...
   Component angle differs by 59525.14819422113 kcal/mol...
   Component nb differs by 7.716118201890041 kcal/mol...
   Component torsion differs by 2869.7305131545745 kcal/mol...
Molecule 2152 has energy difference of 146180.31873414025 kcal/mol; out of tolerance.
   Component bond differs by 7264.705275241603 kcal/mol...
   Component angle differs by 135829.420915519 kcal/mol...
   Component nb differs by 9.329307333802896 kcal/mol...
   Component torsion differs by 3095.5218507134346 kcal/mol...
Molecule 2153 has energy difference of 79618.18232602792 kcal/mol; out of tolerance.
   Component bond differs by 4706.232300236764 kcal/mol...
   Component angle differs by 68929.4221963859 kcal/mol...
   Component nb differs by 5.403779145120785 kcal/mol...
   Component torsion differs by 5987.931608550365 kcal/mol...
Molecule 2160 has energy difference of 100814.40959820329 kcal/mol; out of tolerance.
   Component bond differs by 6538.207002785166 kcal/mol...
   Component angle differs by 92078.80115746909 kcal/mol...
   Component nb differs by 40.85831558691543 kcal/mol...
   Component torsion differs by 2238.2597535359364 kcal/mol...
Molecule 2163 has energy difference of 75148.1385079575 kcal/mol; out of tolerance.
   Component bond differs by 3871.745528536659 kcal/mol...
   Component angle differs by 68958.57166431288 kcal/mol...
   Component torsion differs by 2320.7550974736628 kcal/mol...
Molecule 2167 has energy difference of 101866.49057299802 kcal/mol; out of tolerance.
   Component bond differs by 6319.57771424657 kcal/mol...
   Component angle differs by 92354.22516107195 kcal/mol...
   Component nb differs by 36.31321608567332 kcal/mol...
   Component torsion differs by 3229.000913765172 kcal/mol...
Molecule 2168 has energy difference of 105848.31770663711 kcal/mol; out of tolerance.
   Component bond differs by 8518.198601225682 kcal/mol...
   Component angle differs by 93082.75674566488 kcal/mol...
   Component nb differs by 5.861743611664267 kcal/mol...
   Component torsion differs by 4253.224103358203 kcal/mol...
Molecule 2170 has energy difference of 130500.57721237183 kcal/mol; out of tolerance.
   Component bond differs by 7372.496761955698 kcal/mol...
   Component angle differs by 119457.68754144895 kcal/mol...
   Component torsion differs by 3670.759497605353 kcal/mol...
Molecule 2172 has energy difference of 61750.33762517178 kcal/mol; out of tolerance.
   Component bond differs by 4117.897381727991 kcal/mol...
   Component angle differs by 55244.26908797203 kcal/mol...
   Component nb differs by 5.370631079582683 kcal/mol...
   Component torsion differs by 2393.5417865513327 kcal/mol...
Molecule 2173 has energy difference of 106798.66227185751 kcal/mol; out of tolerance.
   Component bond differs by 6103.561857615176 kcal/mol...
   Component angle differs by 96296.75906820537 kcal/mol...
   Component nb differs by 7.532718028531522 kcal/mol...
   Component torsion differs by 4405.874064065496 kcal/mol...
Molecule 2178 has energy difference of 96428.66655864137 kcal/mol; out of tolerance.
   Component bond differs by 5717.072755259888 kcal/mol...
   Component angle differs by 87683.9044243194 kcal/mol...
   Component nb differs by 7.360275354475184 kcal/mol...
   Component torsion differs by 3035.049654416552 kcal/mol...
Molecule 2179 has energy difference of 92401.44555219829 kcal/mol; out of tolerance.
   Component bond differs by 4443.838020566474 kcal/mol...
   Component angle differs by 85096.39965249719 kcal/mol...
   Component nb differs by 6.7900316727652825 kcal/mol...
   Component torsion differs by 2867.997910807395 kcal/mol...
Molecule 2180 has energy difference of 152463.78641576413 kcal/mol; out of tolerance.
   Component bond differs by 8072.995214180974 kcal/mol...
   Component angle differs by 140423.10354307163 kcal/mol...
   Component nb differs by 48.256551151101895 kcal/mol...
   Component torsion differs by 4015.944209662676 kcal/mol...
Molecule 2182 has energy difference of 97525.61243813338 kcal/mol; out of tolerance.
   Component bond differs by 5632.221969283956 kcal/mol...
   Component angle differs by 89379.03637593496 kcal/mol...
   Component nb differs by 4.3394113346201335 kcal/mol...
   Component torsion differs by 2518.6935042490704 kcal/mol...
Molecule 2184 has energy difference of 177923.81713966106 kcal/mol; out of tolerance.
   Component bond differs by 10607.821985736877 kcal/mol...
   Component angle differs by 166126.75453759375 kcal/mol...
   Component nb differs by 155.7015099882748 kcal/mol...
   Component torsion differs by 1344.9421263186991 kcal/mol...
Molecule 2186 has energy difference of 72606.62237928052 kcal/mol; out of tolerance.
   Component bond differs by 4317.511523704467 kcal/mol...
   Component angle differs by 66013.59828498619 kcal/mol...
   Component torsion differs by 2274.7522283680455 kcal/mol...
Molecule 2187 has energy difference of 77940.39603474105 kcal/mol; out of tolerance.
   Component bond differs by 4174.579861438928 kcal/mol...
   Component angle differs by 68878.91977558754 kcal/mol...
   Component nb differs by 21.850201953358123 kcal/mol...
   Component torsion differs by 4908.746599667943 kcal/mol...
Molecule 2188 has energy difference of 155099.12220961426 kcal/mol; out of tolerance.
   Component bond differs by 8911.285994646843 kcal/mol...
   Component angle differs by 139569.84180699132 kcal/mol...
   Component nb differs by 31.989426158960583 kcal/mol...
   Component torsion differs by 6649.983834135059 kcal/mol...
Molecule 2189 has energy difference of 160528.5359446846 kcal/mol; out of tolerance.
   Component bond differs by 11788.414677219265 kcal/mol...
   Component angle differs by 140827.69276732634 kcal/mol...
   Component nb differs by 14.247330870450494 kcal/mol...
   Component torsion differs by 7926.675831009463 kcal/mol...
Molecule 2192 has energy difference of 131057.8515995171 kcal/mol; out of tolerance.
   Component bond differs by 7839.46328260019 kcal/mol...
   Component angle differs by 120267.64138109179 kcal/mol...
   Component nb differs by 19.958838499676148 kcal/mol...
   Component torsion differs by 2970.7057743247833 kcal/mol...
Molecule 2194 has energy difference of 93364.24148239434 kcal/mol; out of tolerance.
   Component bond differs by 4125.033416223807 kcal/mol...
   Component angle differs by 85838.40631972662 kcal/mol...
   Component nb differs by 15.477903016242653 kcal/mol...
   Component torsion differs by 3416.2796494601353 kcal/mol...
Molecule 2199 has energy difference of 131150.57127625708 kcal/mol; out of tolerance.
   Component bond differs by 9275.630214203497 kcal/mol...
   Component angle differs by 115528.20576810901 kcal/mol...
   Component nb differs by 112.83077040171445 kcal/mol...
   Component torsion differs by 6459.566064346315 kcal/mol...
Molecule 2202 has energy difference of 99275.9305320003 kcal/mol; out of tolerance.
   Component bond differs by 5284.128126420563 kcal/mol...
   Component angle differs by 90193.55984478733 kcal/mol...
   Component nb differs by 4.653397572629045 kcal/mol...
   Component torsion differs by 3802.8959583650553 kcal/mol...
Molecule 2206 has energy difference of 103054.83067623577 kcal/mol; out of tolerance.
   Component bond differs by 5425.381668149128 kcal/mol...
   Component angle differs by 93815.5580017344 kcal/mol...
   Component nb differs by 7.861453017635749 kcal/mol...
   Component torsion differs by 3821.7524593698754 kcal/mol...
Molecule 2207 has energy difference of 121001.26585671908 kcal/mol; out of tolerance.
   Component bond differs by 5713.7544048936525 kcal/mol...
   Component angle differs by 111376.76799095771 kcal/mol...
   Component nb differs by 41.431875041367206 kcal/mol...
   Component torsion differs by 3952.175335909075 kcal/mol...
Molecule 2208 has energy difference of 182806.44263626196 kcal/mol; out of tolerance.
   Component bond differs by 11424.123471372868 kcal/mol...
   Component angle differs by 166431.65470922927 kcal/mol...
   Component nb differs by 550.9448566365052 kcal/mol...
   Component torsion differs by 5501.609312296319 kcal/mol...
Molecule 2210 has energy difference of 178530.93421180587 kcal/mol; out of tolerance.
   Component bond differs by 9353.48322847223 kcal/mol...
   Component angle differs by 166825.33020646346 kcal/mol...
   Component nb differs by 12.211068659045248 kcal/mol...
   Component torsion differs by 2364.3318455292374 kcal/mol...
Molecule 2211 has energy difference of 54057.928188716454 kcal/mol; out of tolerance.
   Component bond differs by 3063.254435271971 kcal/mol...
   Component angle differs by 50912.34358156668 kcal/mol...
   Component torsion differs by 83.95084645906161 kcal/mol...
Molecule 2212 has energy difference of 66544.84008806183 kcal/mol; out of tolerance.
   Component bond differs by 4517.673067980815 kcal/mol...
   Component angle differs by 59787.57837330279 kcal/mol...
   Component nb differs by 4.5778234207008985 kcal/mol...
   Component torsion differs by 2244.166470198929 kcal/mol...
Molecule 2213 has energy difference of 153516.88210242652 kcal/mol; out of tolerance.
   Component bond differs by 10899.4366459258 kcal/mol...
   Component angle differs by 140284.37470453305 kcal/mol...
   Component nb differs by 84.14359361270733 kcal/mol...
   Component torsion differs by 2417.214345580409 kcal/mol...
Molecule 2215 has energy difference of 115815.39624154169 kcal/mol; out of tolerance.
   Component bond differs by 6375.9966629748005 kcal/mol...
   Component angle differs by 106708.61251148407 kcal/mol...
   Component nb differs by 4.8705360491745475 kcal/mol...
   Component torsion differs by 2735.6576031319837 kcal/mol...
Molecule 2216 has energy difference of 35342.30564519791 kcal/mol; out of tolerance.
   Component bond differs by 2902.3868486224324 kcal/mol...
   Component angle differs by 30239.309448376473 kcal/mol...
   Component torsion differs by 2200.301228416934 kcal/mol...
Molecule 2218 has energy difference of 76104.23289443435 kcal/mol; out of tolerance.
   Component bond differs by 5472.421862220134 kcal/mol...
   Component angle differs by 67475.20947695455 kcal/mol...
   Component torsion differs by 3158.4909347989624 kcal/mol...
Molecule 2219 has energy difference of 76104.36498995563 kcal/mol; out of tolerance.
   Component bond differs by 4140.736818662389 kcal/mol...
   Component angle differs by 67764.53884970918 kcal/mol...
   Component torsion differs by 4201.547029263435 kcal/mol...
Molecule 2220 has energy difference of 55821.32454619774 kcal/mol; out of tolerance.
   Component bond differs by 4241.21164559311 kcal/mol...
   Component angle differs by 50005.3338267186 kcal/mol...
   Component nb differs by 4.437488988778762 kcal/mol...
   Component torsion differs by 1579.2165628748123 kcal/mol...
Molecule 2223 has energy difference of 140807.8701199245 kcal/mol; out of tolerance.
   Component bond differs by 7020.112752248632 kcal/mol...
   Component angle differs by 126787.21626079638 kcal/mol...
   Component nb differs by 7.1039069932836085 kcal/mol...
   Component torsion differs by 7007.645013872814 kcal/mol...
Molecule 2224 has energy difference of 60155.34528144394 kcal/mol; out of tolerance.
   Component bond differs by 3222.2431871258673 kcal/mol...
   Component angle differs by 55012.10855234526 kcal/mol...
   Component torsion differs by 1924.0635545726689 kcal/mol...
Molecule 2226 has energy difference of 120872.08870661532 kcal/mol; out of tolerance.
   Component bond differs by 7274.263543354365 kcal/mol...
   Component angle differs by 111718.44743760371 kcal/mol...
   Component nb differs by 13.961388219109214 kcal/mol...
   Component torsion differs by 1893.3391138763507 kcal/mol...
Molecule 2229 has energy difference of 122828.59227315347 kcal/mol; out of tolerance.
   Component bond differs by 7503.287159267623 kcal/mol...
   Component angle differs by 111217.58171485402 kcal/mol...
   Component nb differs by 14.005750324312936 kcal/mol...
   Component torsion differs by 4121.729149356119 kcal/mol...
Molecule 2236 has energy difference of 97693.53125257639 kcal/mol; out of tolerance.
   Component bond differs by 5237.882740923162 kcal/mol...
   Component angle differs by 88830.68808599912 kcal/mol...
   Component torsion differs by 3627.962556639827 kcal/mol...
Molecule 2237 has energy difference of 81885.31839779486 kcal/mol; out of tolerance.
   Component bond differs by 5096.267474412419 kcal/mol...
   Component angle differs by 74410.01839839341 kcal/mol...
   Component torsion differs by 2378.3983760791475 kcal/mol...
Molecule 2239 has energy difference of 97314.61864764105 kcal/mol; out of tolerance.
   Component bond differs by 6181.202669202239 kcal/mol...
   Component angle differs by 89635.51082468904 kcal/mol...
   Component nb differs by 56.12127728924015 kcal/mol...
   Component torsion differs by 1554.0264310390064 kcal/mol...
Molecule 2240 has energy difference of 152886.76566075048 kcal/mol; out of tolerance.
   Component bond differs by 7584.462520500941 kcal/mol...
   Component angle differs by 139521.39045814754 kcal/mol...
   Component nb differs by 22.11217733826745 kcal/mol...
   Component torsion differs by 5803.024859440278 kcal/mol...
Molecule 2243 has energy difference of 90341.03549167322 kcal/mol; out of tolerance.
   Component bond differs by 4726.122396968142 kcal/mol...
   Component angle differs by 83197.60507501253 kcal/mol...
   Component nb differs by 4.418184282451411 kcal/mol...
   Component torsion differs by 2421.7262039750212 kcal/mol...
Molecule 2245 has energy difference of 98054.29789619592 kcal/mol; out of tolerance.
   Component bond differs by 6154.451334602739 kcal/mol...
   Component angle differs by 90362.82394686318 kcal/mol...
   Component nb differs by 43.866743964237024 kcal/mol...
   Component torsion differs by 1580.8893586942268 kcal/mol...
Molecule 2246 has energy difference of 123115.1537635355 kcal/mol; out of tolerance.
   Component bond differs by 6435.942803175989 kcal/mol...
   Component angle differs by 114477.18786064365 kcal/mol...
   Component nb differs by 15.487397441753528 kcal/mol...
   Component torsion differs by 2217.510497157628 kcal/mol...
Molecule 2248 has energy difference of 131138.8475244829 kcal/mol; out of tolerance.
   Component bond differs by 5314.6664611136675 kcal/mol...
   Component angle differs by 122585.09606434037 kcal/mol...
   Component nb differs by 4.557552911284819 kcal/mol...
   Component torsion differs by 3243.642551940173 kcal/mol...
Molecule 2249 has energy difference of 126299.05466336134 kcal/mol; out of tolerance.
   Component bond differs by 7883.852745722315 kcal/mol...
   Component angle differs by 114539.97308046187 kcal/mol...
   Component nb differs by 9.491053881833418 kcal/mol...
   Component torsion differs by 3884.719891059002 kcal/mol...
Molecule 2250 has energy difference of 144354.07966027257 kcal/mol; out of tolerance.
   Component bond differs by 8125.439255504168 kcal/mol...
   Component angle differs by 133683.63772103656 kcal/mol...
   Component nb differs by 18.7181868877199 kcal/mol...
   Component torsion differs by 2563.720870619522 kcal/mol...
Molecule 2251 has energy difference of 141678.40637612608 kcal/mol; out of tolerance.
   Component bond differs by 7853.051842284856 kcal/mol...
   Component angle differs by 130447.56166401909 kcal/mol...
   Component nb differs by 6.583249493964744 kcal/mol...
   Component torsion differs by 3384.3761193161263 kcal/mol...
Molecule 2252 has energy difference of 102190.27218799903 kcal/mol; out of tolerance.
   Component bond differs by 6049.602462028495 kcal/mol...
   Component angle differs by 94508.70674085553 kcal/mol...
   Component nb differs by 5.51863380373577 kcal/mol...
   Component torsion differs by 1637.4816189187306 kcal/mol...
Molecule 2254 has energy difference of 81862.77363033217 kcal/mol; out of tolerance.
   Component bond differs by 3806.4568505408624 kcal/mol...
   Component angle differs by 75748.32472846565 kcal/mol...
   Component torsion differs by 2311.4138223389414 kcal/mol...
Molecule 2256 has energy difference of 98774.4565775521 kcal/mol; out of tolerance.
   Component bond differs by 5700.271281588475 kcal/mol...
   Component angle differs by 87497.90791974813 kcal/mol...
   Component nb differs by 17.22503841800907 kcal/mol...
   Component torsion differs by 5593.502414633503 kcal/mol...
Molecule 2258 has energy difference of 50999.1543960956 kcal/mol; out of tolerance.
   Component bond differs by 3722.4537718214956 kcal/mol...
   Component angle differs by 45860.436449787194 kcal/mol...
   Component torsion differs by 1419.0899551736934 kcal/mol...
Molecule 2259 has energy difference of 73676.74149038974 kcal/mol; out of tolerance.
   Component bond differs by 4208.71753712701 kcal/mol...
   Component angle differs by 68031.43627482653 kcal/mol...
   Component torsion differs by 1439.893679987473 kcal/mol...
Molecule 2260 has energy difference of 64442.06095886316 kcal/mol; out of tolerance.
   Component bond differs by 4768.574826091486 kcal/mol...
   Component angle differs by 59557.92989730894 kcal/mol...
   Component torsion differs by 116.62663336419618 kcal/mol...
Molecule 2264 has energy difference of 107753.5137856869 kcal/mol; out of tolerance.
   Component bond differs by 6306.799788022905 kcal/mol...
   Component angle differs by 97599.05054641678 kcal/mol...
   Component nb differs by 6.36690170527152 kcal/mol...
   Component torsion differs by 3854.03035295249 kcal/mol...
Molecule 2267 has energy difference of 75656.01464268276 kcal/mol; out of tolerance.
   Component bond differs by 5036.715472630559 kcal/mol...
   Component angle differs by 67305.88846783902 kcal/mol...
   Component torsion differs by 3316.329987331954 kcal/mol...
Molecule 2268 has energy difference of 57679.4569208612 kcal/mol; out of tolerance.
   Component bond differs by 3953.04704755548 kcal/mol...
   Component angle differs by 50525.64323032827 kcal/mol...
   Component torsion differs by 3199.9730828076513 kcal/mol...
Molecule 2272 has energy difference of 112477.49004162202 kcal/mol; out of tolerance.
   Component bond differs by 5927.222595283247 kcal/mol...
   Component angle differs by 103196.82173259025 kcal/mol...
   Component torsion differs by 3354.874394946207 kcal/mol...
Molecule 2273 has energy difference of 173161.60197436388 kcal/mol; out of tolerance.
   Component bond differs by 8103.70662581618 kcal/mol...
   Component angle differs by 161945.02149583158 kcal/mol...
   Component nb differs by 32.702872920293565 kcal/mol...
   Component torsion differs by 3145.5767256364097 kcal/mol...
Molecule 2274 has energy difference of 125840.889435121 kcal/mol; out of tolerance.
   Component bond differs by 7204.6493529340505 kcal/mol...
   Component angle differs by 115221.27874659553 kcal/mol...
   Component nb differs by 30.164848008322924 kcal/mol...
   Component torsion differs by 3445.126183599764 kcal/mol...
Molecule 2277 has energy difference of 84235.87504210864 kcal/mol; out of tolerance.
   Component bond differs by 4809.7452921733 kcal/mol...
   Component angle differs by 76035.03488845029 kcal/mol...
   Component nb differs by 4.901011404514908 kcal/mol...
   Component torsion differs by 3395.995872889591 kcal/mol...
Molecule 2278 has energy difference of 79865.24522236586 kcal/mol; out of tolerance.
   Component bond differs by 5713.24064870362 kcal/mol...
   Component angle differs by 67764.93022068811 kcal/mol...
   Component nb differs by 6.411538582395598 kcal/mol...
   Component torsion differs by 6393.485891556532 kcal/mol...
Molecule 2280 has energy difference of 119696.22416983634 kcal/mol; out of tolerance.
   Component bond differs by 7135.335952204531 kcal/mol...
   Component angle differs by 106706.38149948885 kcal/mol...
   Component nb differs by 7.827277717063566 kcal/mol...
   Component torsion differs by 5862.333995860039 kcal/mol...
Molecule 2281 has energy difference of 70492.87766542695 kcal/mol; out of tolerance.
   Component bond differs by 4559.635756144658 kcal/mol...
   Component angle differs by 63870.6596259954 kcal/mol...
   Component nb differs by 6.866485072245662 kcal/mol...
   Component torsion differs by 2069.448768359124 kcal/mol...
Molecule 2283 has energy difference of 107206.02561590084 kcal/mol; out of tolerance.
   Component bond differs by 5883.332199713027 kcal/mol...
   Component angle differs by 98971.57086197904 kcal/mol...
   Component nb differs by 5.899279065900128 kcal/mol...
   Component torsion differs by 2357.021833274689 kcal/mol...
Molecule 2284 has energy difference of 83592.63430334987 kcal/mol; out of tolerance.
   Component bond differs by 5732.682853932237 kcal/mol...
   Component angle differs by 74186.94878481019 kcal/mol...
   Component torsion differs by 3672.5417273103753 kcal/mol...
Molecule 2287 has energy difference of 63966.833690027044 kcal/mol; out of tolerance.
   Component bond differs by 4202.162978930873 kcal/mol...
   Component angle differs by 56489.71458169305 kcal/mol...
   Component torsion differs by 3274.2193923448326 kcal/mol...
Molecule 2288 has energy difference of 117117.30515660332 kcal/mol; out of tolerance.
   Component bond differs by 7064.721264529502 kcal/mol...
   Component angle differs by 105463.49758412688 kcal/mol...
   Component nb differs by 7.166085612076191 kcal/mol...
   Component torsion differs by 4596.252393559015 kcal/mol...
Molecule 2289 has energy difference of 78769.31885299398 kcal/mol; out of tolerance.
   Component bond differs by 5476.91420368466 kcal/mol...
   Component angle differs by 67719.71010211212 kcal/mol...
   Component nb differs by 5.783342121337537 kcal/mol...
   Component torsion differs by 5578.477889318527 kcal/mol...
Molecule 2290 has energy difference of 148668.5113943731 kcal/mol; out of tolerance.
   Component bond differs by 7744.547207187922 kcal/mol...
   Component angle differs by 137314.62134922793 kcal/mol...
   Component nb differs by 13.255181288741708 kcal/mol...
   Component torsion differs by 3622.59801924602 kcal/mol...
Molecule 2292 has energy difference of 79144.51620403412 kcal/mol; out of tolerance.
   Component bond differs by 4921.463327270098 kcal/mol...
   Component angle differs by 72172.76895736686 kcal/mol...
   Component nb differs by 19.807728192841537 kcal/mol...
   Component torsion differs by 2070.0916475900153 kcal/mol...
Molecule 2298 has energy difference of 88493.07749294974 kcal/mol; out of tolerance.
   Component bond differs by 5715.702140089854 kcal/mol...
   Component angle differs by 78380.44109852193 kcal/mol...
   Component torsion differs by 4399.9674726332205 kcal/mol...
Molecule 2299 has energy difference of 88494.77651355391 kcal/mol; out of tolerance.
   Component bond differs by 5484.286616655066 kcal/mol...
   Component angle differs by 80663.40958883363 kcal/mol...
   Component torsion differs by 2350.0747151823903 kcal/mol...
Molecule 2303 has energy difference of 160800.95517340134 kcal/mol; out of tolerance.
   Component bond differs by 8415.35138178756 kcal/mol...
   Component angle differs by 147455.41636142347 kcal/mol...
   Component nb differs by 37.22394286208671 kcal/mol...
   Component torsion differs by 4967.411373052407 kcal/mol...
Molecule 2305 has energy difference of 123595.5197146472 kcal/mol; out of tolerance.
   Component bond differs by 9221.486491132055 kcal/mol...
   Component angle differs by 105363.60253733814 kcal/mol...
   Component nb differs by 9.304825024686329 kcal/mol...
   Component torsion differs by 9019.735511201685 kcal/mol...
Molecule 2306 has energy difference of 102796.51334946508 kcal/mol; out of tolerance.
   Component bond differs by 6072.246360193583 kcal/mol...
   Component angle differs by 89913.48780821954 kcal/mol...
   Component nb differs by 9.723057824602925 kcal/mol...
   Component torsion differs by 6820.5022388765565 kcal/mol...
Molecule 2307 has energy difference of 140005.2275725518 kcal/mol; out of tolerance.
   Component bond differs by 8183.9264733618365 kcal/mol...
   Component angle differs by 127212.19912436377 kcal/mol...
   Component nb differs by 32.33798652839112 kcal/mol...
   Component torsion differs by 4641.439961354568 kcal/mol...
Molecule 2310 has energy difference of 54826.29205583273 kcal/mol; out of tolerance.
   Component bond differs by 3049.83739757515 kcal/mol...
   Component angle differs by 50175.54050679421 kcal/mol...
   Component torsion differs by 1599.9690246408918 kcal/mol...
Molecule 2311 has energy difference of 134038.23513216386 kcal/mol; out of tolerance.
   Component bond differs by 7149.007192049668 kcal/mol...
   Component angle differs by 125074.34011614454 kcal/mol...
   Component nb differs by 12.317184751286803 kcal/mol...
   Component torsion differs by 1827.2050087209632 kcal/mol...
Molecule 2317 has energy difference of 142831.03938364607 kcal/mol; out of tolerance.
   Component bond differs by 7970.250206779963 kcal/mol...
   Component angle differs by 134155.01310093724 kcal/mol...
   Component nb differs by 23.480015197987147 kcal/mol...
   Component torsion differs by 729.2560911268513 kcal/mol...
Molecule 2320 has energy difference of 136936.3991822518 kcal/mol; out of tolerance.
   Component bond differs by 8299.76151177266 kcal/mol...
   Component angle differs by 122730.85802492869 kcal/mol...
   Component nb differs by 23.498976569226258 kcal/mol...
   Component torsion differs by 5929.278622119721 kcal/mol...
Molecule 2322 has energy difference of 89340.38215226716 kcal/mol; out of tolerance.
   Component bond differs by 4817.965827333335 kcal/mol...
   Component angle differs by 82112.01855068754 kcal/mol...
   Component nb differs by 7.493349459996695 kcal/mol...
   Component torsion differs by 2417.8911237062784 kcal/mol...
Molecule 2327 has energy difference of 115066.98448235859 kcal/mol; out of tolerance.
   Component bond differs by 6858.9722496899 kcal/mol...
   Component angle differs by 103425.97879698509 kcal/mol...
   Component nb differs by 11.986210156930008 kcal/mol...
   Component torsion differs by 4794.0196458405435 kcal/mol...
Molecule 2328 has energy difference of 108359.90658030969 kcal/mol; out of tolerance.
   Component bond differs by 5310.773918842654 kcal/mol...
   Component angle differs by 100431.3299423008 kcal/mol...
   Component nb differs by 9.135422090148975 kcal/mol...
   Component torsion differs by 2626.9381412563976 kcal/mol...
Molecule 2331 has energy difference of 156098.8741085781 kcal/mol; out of tolerance.
   Component bond differs by 8478.766908934482 kcal/mol...
   Component angle differs by 144396.5544969445 kcal/mol...
   Component nb differs by 14.155724311191511 kcal/mol...
   Component torsion differs by 3237.708427010298 kcal/mol...
Molecule 2335 has energy difference of 144441.18397936507 kcal/mol; out of tolerance.
   Component bond differs by 7879.7233429927355 kcal/mol...
   Component angle differs by 131447.02596057946 kcal/mol...
   Component nb differs by 22.353675995682877 kcal/mol...
   Component torsion differs by 5136.788351788597 kcal/mol...
Molecule 2337 has energy difference of 132305.30307040628 kcal/mol; out of tolerance.
   Component bond differs by 7462.469675186256 kcal/mol...
   Component angle differs by 122654.20347322956 kcal/mol...
   Component nb differs by 108.72716973215073 kcal/mol...
   Component torsion differs by 2297.3570917226007 kcal/mol...
Molecule 2338 has energy difference of 125816.6677048639 kcal/mol; out of tolerance.
   Component bond differs by 7888.327575383989 kcal/mol...
   Component angle differs by 111867.1581727237 kcal/mol...
   Component nb differs by 11.571838850119986 kcal/mol...
   Component torsion differs by 6072.753795606298 kcal/mol...
Molecule 2339 has energy difference of 101425.81693203746 kcal/mol; out of tolerance.
   Component bond differs by 6205.359264064842 kcal/mol...
   Component angle differs by 92038.9870965624 kcal/mol...
   Component nb differs by 34.085902878799736 kcal/mol...
   Component torsion differs by 3215.5564742890137 kcal/mol...
Molecule 2342 has energy difference of 160964.68252408135 kcal/mol; out of tolerance.
   Component bond differs by 7905.238355681384 kcal/mol...
   Component angle differs by 150898.05230403141 kcal/mol...
   Component nb differs by 11.30066128552864 kcal/mol...
   Component torsion differs by 2172.6925256541103 kcal/mol...
Molecule 2343 has energy difference of 66779.80928863511 kcal/mol; out of tolerance.
   Component bond differs by 3879.2711058045657 kcal/mol...
   Component angle differs by 58922.421694162666 kcal/mol...
   Component nb differs by 6.817403828669041 kcal/mol...
   Component torsion differs by 3984.933892496552 kcal/mol...
Molecule 2344 has energy difference of 36863.293226777634 kcal/mol; out of tolerance.
   Component bond differs by 2220.749815655541 kcal/mol...
   Component angle differs by 33042.34354565533 kcal/mol...
   Component torsion differs by 1599.9896771625588 kcal/mol...
Molecule 2345 has energy difference of 32915.35307821532 kcal/mol; out of tolerance.
   Component bond differs by 2596.4859451856964 kcal/mol...
   Component angle differs by 28518.5628112954 kcal/mol...
   Component torsion differs by 1799.9956225336934 kcal/mol...
Molecule 2346 has energy difference of 97888.73610747534 kcal/mol; out of tolerance.
   Component bond differs by 5329.515157595929 kcal/mol...
   Component angle differs by 89678.75920750851 kcal/mol...
   Component nb differs by 4.555431640561946 kcal/mol...
   Component torsion differs by 2885.017174011456 kcal/mol...
Molecule 2348 has energy difference of 112938.39041903833 kcal/mol; out of tolerance.
   Component bond differs by 6838.4388093759535 kcal/mol...
   Component angle differs by 102683.33647911153 kcal/mol...
   Component nb differs by 20.34168849862214 kcal/mol...
   Component torsion differs by 3436.9568190494565 kcal/mol...
Molecule 2349 has energy difference of 78439.16219718843 kcal/mol; out of tolerance.
   Component bond differs by 5569.826109280312 kcal/mol...
   Component angle differs by 71862.02490558925 kcal/mol...
   Component nb differs by 25.729657639639257 kcal/mol...
   Component torsion differs by 1033.0408399585015 kcal/mol...
Molecule 2350 has energy difference of 110299.75287938771 kcal/mol; out of tolerance.
   Component bond differs by 7551.463351258338 kcal/mol...
   Component angle differs by 98193.93789434517 kcal/mol...
   Component torsion differs by 4556.862737215961 kcal/mol...
Molecule 2351 has energy difference of 95760.78208955069 kcal/mol; out of tolerance.
   Component bond differs by 6749.889267437006 kcal/mol...
   Component angle differs by 85561.62439325447 kcal/mol...
   Component nb differs by 13.340060257544446 kcal/mol...
   Component torsion differs by 3462.608489116767 kcal/mol...
Molecule 2353 has energy difference of 134762.80133544785 kcal/mol; out of tolerance.
   Component bond differs by 9230.638991448699 kcal/mol...
   Component angle differs by 120358.36482746908 kcal/mol...
   Component nb differs by 6.936895580710864 kcal/mol...
   Component torsion differs by 5180.734412110783 kcal/mol...
Molecule 2355 has energy difference of 157456.35784590477 kcal/mol; out of tolerance.
   Component bond differs by 10109.830349912605 kcal/mol...
   Component angle differs by 145513.52424076747 kcal/mol...
   Component nb differs by 15.120892522620682 kcal/mol...
   Component torsion differs by 1848.1241477472977 kcal/mol...
Molecule 2360 has energy difference of 116154.13299759412 kcal/mol; out of tolerance.
   Component bond differs by 7387.245481194057 kcal/mol...
   Component angle differs by 103826.56152438316 kcal/mol...
   Component torsion differs by 4944.263804464214 kcal/mol...
Molecule 2361 has energy difference of 98130.47370923615 kcal/mol; out of tolerance.
   Component bond differs by 5210.090031425868 kcal/mol...
   Component angle differs by 89887.46911414272 kcal/mol...
   Component torsion differs by 3034.923818769922 kcal/mol...
Molecule 2363 has energy difference of 53810.80358773304 kcal/mol; out of tolerance.
   Component bond differs by 3363.7134205326006 kcal/mol...
   Component angle differs by 50429.95308592504 kcal/mol...
   Component nb differs by 4.612474066402846 kcal/mol...
   Component torsion differs by 21.74955534180381 kcal/mol...
Molecule 2364 has energy difference of 110429.34950941341 kcal/mol; out of tolerance.
   Component bond differs by 7091.114574913016 kcal/mol...
   Component angle differs by 96156.12976761321 kcal/mol...
   Component nb differs by 50.806701988110675 kcal/mol...
   Component torsion differs by 7232.911868875301 kcal/mol...
Molecule 2365 has energy difference of 77748.93313412688 kcal/mol; out of tolerance.
   Component bond differs by 4594.401854239306 kcal/mol...
   Component angle differs by 69938.92591221434 kcal/mol...
   Component nb differs by 6.082433197673582 kcal/mol...
   Component torsion differs by 3221.687800870933 kcal/mol...
Molecule 2366 has energy difference of 68595.86629457667 kcal/mol; out of tolerance.
   Component bond differs by 4221.359556637495 kcal/mol...
   Component angle differs by 61169.84611716843 kcal/mol...
   Component nb differs by 5.084394571543812 kcal/mol...
   Component torsion differs by 3209.7450153422897 kcal/mol...
Molecule 2368 has energy difference of 92527.70024663811 kcal/mol; out of tolerance.
   Component bond differs by 4512.190942301678 kcal/mol...
   Component angle differs by 85112.65140516567 kcal/mol...
   Component nb differs by 5.840041504953808 kcal/mol...
   Component torsion differs by 2908.697940675713 kcal/mol...
Molecule 2372 has energy difference of 105437.93997507985 kcal/mol; out of tolerance.
   Component bond differs by 6327.175199967569 kcal/mol...
   Component angle differs by 93582.07392710671 kcal/mol...
   Component nb differs by 84.03470083513268 kcal/mol...
   Component torsion differs by 5612.725548840691 kcal/mol...
Molecule 2373 has energy difference of 138818.9899793973 kcal/mol; out of tolerance.
   Component bond differs by 8239.589129720265 kcal/mol...
   Component angle differs by 124168.57150023685 kcal/mol...
   Component nb differs by 29.70010854322552 kcal/mol...
   Component torsion differs by 6440.5294579834 kcal/mol...
Molecule 2375 has energy difference of 132441.51462734726 kcal/mol; out of tolerance.
   Component bond differs by 8407.654747364046 kcal/mol...
   Component angle differs by 117829.17471277353 kcal/mol...
   Component nb differs by 6.832640481094302 kcal/mol...
   Component torsion differs by 6211.5178076907805 kcal/mol...
Molecule 2379 has energy difference of 81197.40420255614 kcal/mol; out of tolerance.
   Component bond differs by 6461.420274646906 kcal/mol...
   Component angle differs by 71343.23619487976 kcal/mol...
   Component torsion differs by 3394.704140084219 kcal/mol...
Molecule 2380 has energy difference of 135270.23351853443 kcal/mol; out of tolerance.
   Component bond differs by 7095.082104234195 kcal/mol...
   Component angle differs by 127275.84679195443 kcal/mol...
   Component nb differs by 14.860052262359966 kcal/mol...
   Component torsion differs by 914.164674608168 kcal/mol...
Molecule 2381 has energy difference of 41801.84879631794 kcal/mol; out of tolerance.
   Component bond differs by 2327.6512154850475 kcal/mol...
   Component angle differs by 39478.362507133206 kcal/mol...
   Component nb differs by 4.164788724982162 kcal/mol...
Molecule 2383 has energy difference of 87014.81369903672 kcal/mol; out of tolerance.
   Component bond differs by 5468.533700800178 kcal/mol...
   Component angle differs by 81029.39760269933 kcal/mol...
   Component nb differs by 12.203960491285471 kcal/mol...
   Component torsion differs by 529.0863560284693 kcal/mol...
Molecule 2384 has energy difference of 61817.617356338415 kcal/mol; out of tolerance.
   Component bond differs by 3336.619840680648 kcal/mol...
   Component angle differs by 58232.68787332738 kcal/mol...
   Component torsion differs by 251.7835047831774 kcal/mol...
Molecule 2389 has energy difference of 112683.23804389194 kcal/mol; out of tolerance.
   Component bond differs by 5952.658532680362 kcal/mol...
   Component angle differs by 106000.40300370655 kcal/mol...
   Component nb differs by 27.913941666915964 kcal/mol...
   Component torsion differs by 758.0904491719343 kcal/mol...
Molecule 2391 has energy difference of 164696.23630399545 kcal/mol; out of tolerance.
   Component bond differs by 8744.110568151385 kcal/mol...
   Component angle differs by 151288.5377752759 kcal/mol...
   Component nb differs by 12.04231756409515 kcal/mol...
   Component torsion differs by 4675.630278132228 kcal/mol...
Molecule 2392 has energy difference of 137109.50253091948 kcal/mol; out of tolerance.
   Component bond differs by 8719.530698873243 kcal/mol...
   Component angle differs by 125353.57701938895 kcal/mol...
   Component nb differs by 30.420118462680044 kcal/mol...
   Component torsion differs by 3066.814931119979 kcal/mol...
Molecule 2393 has energy difference of 147464.90288663123 kcal/mol; out of tolerance.
   Component bond differs by 11162.118596997441 kcal/mol...
   Component angle differs by 129411.47776730907 kcal/mol...
   Component nb differs by 15.290563313812768 kcal/mol...
   Component torsion differs by 6906.597085638487 kcal/mol...
Molecule 2394 has energy difference of 61964.39211144825 kcal/mol; out of tolerance.
   Component bond differs by 3796.227969327348 kcal/mol...
   Component angle differs by 52268.72580402463 kcal/mol...
   Component torsion differs by 5900.002000046368 kcal/mol...
Molecule 2395 has energy difference of 126765.27962376147 kcal/mol; out of tolerance.
   Component bond differs by 6001.322904651537 kcal/mol...
   Component angle differs by 118486.70584440898 kcal/mol...
   Component nb differs by 15.007017409571453 kcal/mol...
   Component torsion differs by 2292.2578921104905 kcal/mol...
Molecule 2398 has energy difference of 69896.89825333994 kcal/mol; out of tolerance.
   Component bond differs by 4377.894907973107 kcal/mol...
   Component angle differs by 61974.10575833632 kcal/mol...
   Component torsion differs by 3543.439197708366 kcal/mol...
Molecule 2399 has energy difference of 104892.73449947189 kcal/mol; out of tolerance.
   Component bond differs by 5910.838662199222 kcal/mol...
   Component angle differs by 98407.08997368367 kcal/mol...
   Component nb differs by 11.443865168189097 kcal/mol...
   Component torsion differs by 586.2497287571779 kcal/mol...
Molecule 2400 has energy difference of 83172.86069754511 kcal/mol; out of tolerance.
   Component bond differs by 4236.526880082514 kcal/mol...
   Component angle differs by 78956.39246346637 kcal/mol...
   Component nb differs by 20.058668507222926 kcal/mol...
Molecule 2401 has energy difference of 114069.49383522235 kcal/mol; out of tolerance.
   Component bond differs by 7210.530716078365 kcal/mol...
   Component angle differs by 103637.76213445592 kcal/mol...
   Component nb differs by 18.845247859909083 kcal/mol...
   Component torsion differs by 3240.046232547981 kcal/mol...
Molecule 2402 has energy difference of 66310.75774823733 kcal/mol; out of tolerance.
   Component bond differs by 4815.484007892172 kcal/mol...
   Component angle differs by 57499.82976738054 kcal/mol...
   Component torsion differs by 3995.9613055373675 kcal/mol...
Molecule 2403 has energy difference of 143271.83985903935 kcal/mol; out of tolerance.
   Component bond differs by 9274.629429493907 kcal/mol...
   Component angle differs by 126886.13080397471 kcal/mol...
   Component torsion differs by 7114.676633532305 kcal/mol...
Molecule 2404 has energy difference of 134435.60273314652 kcal/mol; out of tolerance.
   Component bond differs by 9154.769414680597 kcal/mol...
   Component angle differs by 119093.55631262525 kcal/mol...
   Component torsion differs by 6185.820880986561 kcal/mol...
Molecule 2405 has energy difference of 41595.64875935942 kcal/mol; out of tolerance.
   Component bond differs by 2121.2704919035186 kcal/mol...
   Component angle differs by 39478.3579890829 kcal/mol...
Molecule 2407 has energy difference of 84171.07868851174 kcal/mol; out of tolerance.
   Component bond differs by 5403.12101682691 kcal/mol...
   Component angle differs by 76273.45839165593 kcal/mol...
   Component nb differs by 13.554037818872642 kcal/mol...
   Component torsion differs by 2508.053317847767 kcal/mol...
Molecule 2408 has energy difference of 88756.71500205873 kcal/mol; out of tolerance.
   Component bond differs by 5603.525758130701 kcal/mol...
   Component angle differs by 79999.51888539444 kcal/mol...
   Component nb differs by 19.510654254260494 kcal/mol...
   Component torsion differs by 3173.181012787836 kcal/mol...
Molecule 2410 has energy difference of 97050.7958382699 kcal/mol; out of tolerance.
   Component bond differs by 5945.608513703639 kcal/mol...
   Component angle differs by 87419.46516557016 kcal/mol...
   Component nb differs by 16.891375279865272 kcal/mol...
   Component torsion differs by 3702.6135342759558 kcal/mol...
Molecule 2412 has energy difference of 54580.12481950449 kcal/mol; out of tolerance.
   Component bond differs by 2949.983391444804 kcal/mol...
   Component angle differs by 49829.25909102292 kcal/mol...
   Component torsion differs by 1799.977767807314 kcal/mol...
Molecule 2413 has energy difference of 143660.94147816478 kcal/mol; out of tolerance.
   Component bond differs by 8587.854493323941 kcal/mol...
   Component angle differs by 128886.72265746223 kcal/mol...
   Component nb differs by 20.445494523458667 kcal/mol...
   Component torsion differs by 6206.809821902081 kcal/mol...
Molecule 2414 has energy difference of 129633.6817549122 kcal/mol; out of tolerance.
   Component bond differs by 8777.877134758332 kcal/mol...
   Component angle differs by 119225.69330635798 kcal/mol...
   Component nb differs by 41.817299633869176 kcal/mol...
   Component torsion differs by 1671.928613429763 kcal/mol...
Molecule 2416 has energy difference of 60346.33466915058 kcal/mol; out of tolerance.
   Component bond differs by 3383.013589008617 kcal/mol...
   Component angle differs by 54579.098718723806 kcal/mol...
   Component torsion differs by 2387.991683808134 kcal/mol...
Molecule 2418 has energy difference of 148135.31353728127 kcal/mol; out of tolerance.
   Component bond differs by 9224.913767259357 kcal/mol...
   Component angle differs by 131310.24862520784 kcal/mol...
   Component nb differs by 40.81521032948272 kcal/mol...
   Component torsion differs by 7640.966355143577 kcal/mol...
Molecule 2420 has energy difference of 156995.38631119262 kcal/mol; out of tolerance.
   Component bond differs by 9330.663295558472 kcal/mol...
   Component angle differs by 142481.49321639276 kcal/mol...
   Component nb differs by 7.9000782894208355 kcal/mol...
   Component torsion differs by 5191.129877530835 kcal/mol...
Molecule 2423 has energy difference of 118307.97592533709 kcal/mol; out of tolerance.
   Component bond differs by 6547.942332945217 kcal/mol...
   Component angle differs by 108646.08314084548 kcal/mol...
   Component nb differs by 20.37507361000642 kcal/mol...
   Component torsion differs by 3134.3255251563955 kcal/mol...
Molecule 2424 has energy difference of 144782.0717806399 kcal/mol; out of tolerance.
   Component bond differs by 9704.281334617126 kcal/mol...
   Component angle differs by 129567.09176102221 kcal/mol...
   Component torsion differs by 5514.489772772309 kcal/mol...
Molecule 2426 has energy difference of 183459.3273973025 kcal/mol; out of tolerance.
   Component bond differs by 10676.3474313409 kcal/mol...
   Component angle differs by 168990.0853789757 kcal/mol...
   Component nb differs by 35.1704818858869 kcal/mol...
   Component torsion differs by 3828.0650688717506 kcal/mol...
Molecule 2427 has energy difference of 92475.83203611427 kcal/mol; out of tolerance.
   Component bond differs by 5412.42566724559 kcal/mol...
   Component angle differs by 83042.94799639008 kcal/mol...
   Component torsion differs by 4021.7205819059095 kcal/mol...
Molecule 2430 has energy difference of 58675.085962892575 kcal/mol; out of tolerance.
   Component bond differs by 4077.619786285068 kcal/mol...
   Component angle differs by 53181.418263520725 kcal/mol...
   Component nb differs by 7.242739262771885 kcal/mol...
   Component torsion differs by 1423.290652349554 kcal/mol...
Molecule 2431 has energy difference of 46772.37253589652 kcal/mol; out of tolerance.
   Component bond differs by 3439.060269540733 kcal/mol...
   Component angle differs by 41718.37322388849 kcal/mol...
   Component nb differs by 6.81043595349263 kcal/mol...
   Component torsion differs by 1621.7494784207838 kcal/mol...
Molecule 2432 has energy difference of 141225.59123028285 kcal/mol; out of tolerance.
   Component bond differs by 7727.839018800427 kcal/mol...
   Component angle differs by 128327.21711726257 kcal/mol...
   Component nb differs by 29.755245863215247 kcal/mol...
   Component torsion differs by 5200.290340083099 kcal/mol...
Molecule 2433 has energy difference of 121408.21679496473 kcal/mol; out of tolerance.
   Component bond differs by 7605.52384447167 kcal/mol...
   Component angle differs by 112103.44798152694 kcal/mol...
   Component torsion differs by 1701.0895134275734 kcal/mol...
Molecule 2435 has energy difference of 96852.98941724934 kcal/mol; out of tolerance.
   Component bond differs by 6635.945204748536 kcal/mol...
   Component angle differs by 86257.94769810613 kcal/mol...
   Component torsion differs by 3961.756999929667 kcal/mol...
Molecule 2436 has energy difference of 89789.38525715673 kcal/mol; out of tolerance.
   Component bond differs by 7434.155592814763 kcal/mol...
   Component angle differs by 78930.23693236183 kcal/mol...
   Component nb differs by 11.39184948214734 kcal/mol...
   Component torsion differs by 3436.384581462277 kcal/mol...
Molecule 2437 has energy difference of 149430.2015698695 kcal/mol; out of tolerance.
   Component bond differs by 9333.831709340984 kcal/mol...
   Component angle differs by 136040.45647384273 kcal/mol...
   Component nb differs by 85.92664343887681 kcal/mol...
   Component torsion differs by 4141.8400301246265 kcal/mol...
Molecule 2442 has energy difference of 112471.44171204514 kcal/mol; out of tolerance.
   Component bond differs by 6073.630198273861 kcal/mol...
   Component angle differs by 102542.2491435314 kcal/mol...
   Component nb differs by 5.447310688811945 kcal/mol...
   Component torsion differs by 3861.009680928698 kcal/mol...
Molecule 2443 has energy difference of 181605.51399283714 kcal/mol; out of tolerance.
   Component bond differs by 9795.337346380345 kcal/mol...
   Component angle differs by 165261.15565204277 kcal/mol...
   Component nb differs by 10.824756311072973 kcal/mol...
   Component torsion differs by 6559.845750725118 kcal/mol...
Molecule 2445 has energy difference of 102003.81526743498 kcal/mol; out of tolerance.
   Component bond differs by 5124.230873049078 kcal/mol...
   Component angle differs by 93511.73379502977 kcal/mol...
   Component nb differs by 13.964139213627886 kcal/mol...
   Component torsion differs by 3381.8147385697616 kcal/mol...
Molecule 2446 has energy difference of 66841.22039987399 kcal/mol; out of tolerance.
   Component bond differs by 3926.2924543623108 kcal/mol...
   Component angle differs by 61376.747461711246 kcal/mol...
   Component torsion differs by 1540.41074530135 kcal/mol...
Molecule 2447 has energy difference of 119507.57196866255 kcal/mol; out of tolerance.
   Component bond differs by 7978.301308104613 kcal/mol...
   Component angle differs by 106725.33300382807 kcal/mol...
   Component nb differs by 14.521960343287603 kcal/mol...
   Component torsion differs by 4818.459617073148 kcal/mol...
Molecule 2449 has energy difference of 81049.12127822782 kcal/mol; out of tolerance.
   Component bond differs by 6025.443896132788 kcal/mol...
   Component angle differs by 70014.18569025256 kcal/mol...
   Component torsion differs by 5007.487375217157 kcal/mol...
Molecule 2451 has energy difference of 134742.01022470687 kcal/mol; out of tolerance.
   Component bond differs by 7452.893414060579 kcal/mol...
   Component angle differs by 122549.93385857137 kcal/mol...
   Component nb differs by 98.16807965120678 kcal/mol...
   Component torsion differs by 4837.351031726151 kcal/mol...
Molecule 2453 has energy difference of 111836.60885696718 kcal/mol; out of tolerance.
   Component bond differs by 5990.144323605929 kcal/mol...
   Component angle differs by 102599.58143457021 kcal/mol...
   Component nb differs by 11.778048633620827 kcal/mol...
   Component torsion differs by 3258.6611474246756 kcal/mol...
Molecule 2454 has energy difference of 50840.38890216142 kcal/mol; out of tolerance.
   Component bond differs by 4070.995882926086 kcal/mol...
   Component angle differs by 43938.46394185258 kcal/mol...
   Component torsion differs by 2833.509093861559 kcal/mol...
Molecule 2457 has energy difference of 145585.51420198634 kcal/mol; out of tolerance.
   Component bond differs by 9822.952412414088 kcal/mol...
   Component angle differs by 132534.65080039186 kcal/mol...
   Component nb differs by 37.236229922172676 kcal/mol...
   Component torsion differs by 3265.1472191025687 kcal/mol...
Molecule 2459 has energy difference of 88063.15715282658 kcal/mol; out of tolerance.
   Component bond differs by 6764.617451806419 kcal/mol...
   Component angle differs by 76472.87400751663 kcal/mol...
   Component nb differs by 32.26281666713569 kcal/mol...
   Component torsion differs by 4857.928510170674 kcal/mol...
Molecule 2461 has energy difference of 58097.65800194431 kcal/mol; out of tolerance.
   Component bond differs by 3834.3584476803703 kcal/mol...
   Component angle differs by 51600.41291013636 kcal/mol...
   Component torsion differs by 2662.179354168436 kcal/mol...
Molecule 2467 has energy difference of 100050.01537436318 kcal/mol; out of tolerance.
   Component bond differs by 7703.910416370159 kcal/mol...
   Component angle differs by 85180.81114316935 kcal/mol...
   Component nb differs by 8.815324414227602 kcal/mol...
   Component torsion differs by 7174.10913923789 kcal/mol...
Molecule 2468 has energy difference of 53760.90948995918 kcal/mol; out of tolerance.
   Component bond differs by 3397.4938661864717 kcal/mol...
   Component angle differs by 47967.33394744921 kcal/mol...
   Component torsion differs by 2395.950833063026 kcal/mol...
Molecule 2469 has energy difference of 102298.17824219301 kcal/mol; out of tolerance.
   Component bond differs by 5334.855285334751 kcal/mol...
   Component angle differs by 96667.24418260397 kcal/mol...
   Component nb differs by 5.83369316997792 kcal/mol...
   Component torsion differs by 301.9124674242654 kcal/mol...
Molecule 2470 has energy difference of 180685.79692760503 kcal/mol; out of tolerance.
   Component bond differs by 10533.411812644887 kcal/mol...
   Component angle differs by 163747.46997989685 kcal/mol...
   Component nb differs by 70.64440562758546 kcal/mol...
   Component torsion differs by 6475.559540690842 kcal/mol...
Molecule 2471 has energy difference of 146770.50004306744 kcal/mol; out of tolerance.
   Component bond differs by 9296.524283558467 kcal/mol...
   Component angle differs by 134393.73078102618 kcal/mol...
   Component nb differs by 23.451600743270493 kcal/mol...
   Component torsion differs by 3103.6965792260717 kcal/mol...
Molecule 2474 has energy difference of 164616.95158262944 kcal/mol; out of tolerance.
   Component bond differs by 9914.666597970378 kcal/mol...
   Component angle differs by 146593.24533170636 kcal/mol...
   Component torsion differs by 8111.157828971997 kcal/mol...
Molecule 2480 has energy difference of 80397.20078318409 kcal/mol; out of tolerance.
   Component bond differs by 5776.052618339131 kcal/mol...
   Component angle differs by 72347.21156056419 kcal/mol...
   Component torsion differs by 2274.2510934079874 kcal/mol...
Molecule 2482 has energy difference of 137514.6186507921 kcal/mol; out of tolerance.
   Component bond differs by 7399.177580408414 kcal/mol...
   Component angle differs by 127077.35330680528 kcal/mol...
   Component nb differs by 5.351096542473885 kcal/mol...
   Component torsion differs by 3043.4388601208666 kcal/mol...
Molecule 2485 has energy difference of 100714.00464223707 kcal/mol; out of tolerance.
   Component bond differs by 5376.812596425729 kcal/mol...
   Component angle differs by 94135.1504431219 kcal/mol...
   Component nb differs by 9.585474284167722 kcal/mol...
   Component torsion differs by 1211.6270769736234 kcal/mol...
Molecule 2488 has energy difference of 107809.56038658807 kcal/mol; out of tolerance.
   Component bond differs by 5104.883317145851 kcal/mol...
   Component angle differs by 102482.60780145452 kcal/mol...
   Component nb differs by 19.427299538258556 kcal/mol...
   Component torsion differs by 241.49656752596866 kcal/mol...
Molecule 2489 has energy difference of 61434.8527227424 kcal/mol; out of tolerance.
   Component bond differs by 3781.9748358758707 kcal/mol...
   Component angle differs by 55030.096086664766 kcal/mol...
   Component torsion differs by 2621.747509341665 kcal/mol...
Molecule 2492 has energy difference of 109868.21032566788 kcal/mol; out of tolerance.
   Component bond differs by 6904.138402118321 kcal/mol...
   Component angle differs by 100048.06148432601 kcal/mol...
   Component nb differs by 12.736586055486399 kcal/mol...
   Component torsion differs by 2928.7470252790354 kcal/mol...
Molecule 2493 has energy difference of 93277.07672024339 kcal/mol; out of tolerance.
   Component bond differs by 5793.483540973558 kcal/mol...
   Component angle differs by 84472.47790013421 kcal/mol...
   Component torsion differs by 3014.6143885304537 kcal/mol...
Molecule 2494 has energy difference of 153389.61036809313 kcal/mol; out of tolerance.
   Component bond differs by 10334.838119690394 kcal/mol...
   Component angle differs by 140062.72056714824 kcal/mol...
   Component nb differs by 36.39054339032476 kcal/mol...
   Component torsion differs by 3028.442224644818 kcal/mol...
Molecule 2495 has energy difference of 81371.57109315135 kcal/mol; out of tolerance.
   Component bond differs by 4482.634812828249 kcal/mol...
   Component angle differs by 74507.42556134456 kcal/mol...
   Component nb differs by 7.997285103090769 kcal/mol...
   Component torsion differs by 2389.5080040816497 kcal/mol...
Molecule 2496 has energy difference of 53416.34356422964 kcal/mol; out of tolerance.
   Component bond differs by 2202.3923206509667 kcal/mol...
   Component angle differs by 47842.40915692654 kcal/mol...
   Component nb differs by 28.43143967837251 kcal/mol...
   Component torsion differs by 3399.9735263305133 kcal/mol...
Molecule 2497 has energy difference of 174272.6658240859 kcal/mol; out of tolerance.
   Component bond differs by 10197.318651160382 kcal/mol...
   Component angle differs by 161751.62770929918 kcal/mol...
   Component nb differs by 101.875633018753 kcal/mol...
   Component torsion differs by 2425.5950966450805 kcal/mol...
Molecule 2498 has energy difference of 156775.43064237724 kcal/mol; out of tolerance.
   Component bond differs by 9182.808800276302 kcal/mol...
   Component angle differs by 142769.1216682383 kcal/mol...
   Component torsion differs by 4822.430047136672 kcal/mol...
Molecule 2499 has energy difference of 88981.25736854054 kcal/mol; out of tolerance.
   Component bond differs by 5025.308511239652 kcal/mol...
   Component angle differs by 82411.63826807824 kcal/mol...
   Component torsion differs by 1543.8820719353403 kcal/mol...
Molecule 2500 has energy difference of 83504.59418785956 kcal/mol; out of tolerance.
   Component bond differs by 4891.259732870076 kcal/mol...
   Component angle differs by 76119.88765284751 kcal/mol...
   Component nb differs by 11.289486209538653 kcal/mol...
   Component torsion differs by 2504.736288351504 kcal/mol...
Molecule 2501 has energy difference of 96667.25299938406 kcal/mol; out of tolerance.
   Component bond differs by 4299.5224752502645 kcal/mol...
   Component angle differs by 91510.42251022712 kcal/mol...
   Component nb differs by 5.1605638615256275 kcal/mol...
   Component torsion differs by 862.4685777682126 kcal/mol...
Molecule 2506 has energy difference of 64273.642571986646 kcal/mol; out of tolerance.
   Component bond differs by 3672.8534308339104 kcal/mol...
   Component angle differs by 56600.207496336916 kcal/mol...
   Component torsion differs by 3999.9617586946506 kcal/mol...
Molecule 2509 has energy difference of 72280.19518013771 kcal/mol; out of tolerance.
   Component bond differs by 4482.867443282254 kcal/mol...
   Component angle differs by 63804.8485351076 kcal/mol...
   Component nb differs by 7.481411973882326 kcal/mol...
   Component torsion differs by 3999.960613721745 kcal/mol...
Molecule 2510 has energy difference of 116549.84667657077 kcal/mol; out of tolerance.
   Component bond differs by 7251.046045412288 kcal/mol...
   Component angle differs by 104414.50922537001 kcal/mol...
   Component nb differs by 20.064797298176188 kcal/mol...
   Component torsion differs by 4904.356203086653 kcal/mol...
Molecule 2511 has energy difference of 75170.6530204995 kcal/mol; out of tolerance.
   Component bond differs by 5038.2809395647955 kcal/mol...
   Component angle differs by 70155.30402080959 kcal/mol...
   Component nb differs by 141.89946068032546 kcal/mol...
   Component torsion differs by 118.96752080543295 kcal/mol...
Molecule 2512 has energy difference of 150937.7243788085 kcal/mol; out of tolerance.
   Component bond differs by 8033.665225560848 kcal/mol...
   Component angle differs by 141920.78019931537 kcal/mol...
   Component nb differs by 13.975583019249061 kcal/mol...
   Component torsion differs by 997.2545369515307 kcal/mol...
Molecule 2513 has energy difference of 165094.49334700574 kcal/mol; out of tolerance.
   Component bond differs by 9607.795243318144 kcal/mol...
   Component angle differs by 151877.30769310633 kcal/mol...
   Component nb differs by 25.533109850775894 kcal/mol...
   Component torsion differs by 3634.923520432003 kcal/mol...
Molecule 2514 has energy difference of 102097.16202322357 kcal/mol; out of tolerance.
   Component bond differs by 5486.772298673528 kcal/mol...
   Component angle differs by 96437.00524670187 kcal/mol...
   Component nb differs by 9.821043186287584 kcal/mol...
   Component torsion differs by 183.2055210344729 kcal/mol...
Molecule 2515 has energy difference of 154622.64798880875 kcal/mol; out of tolerance.
   Component bond differs by 9111.886397794142 kcal/mol...
   Component angle differs by 141493.62322007355 kcal/mol...
   Component nb differs by 47.903408331832395 kcal/mol...
   Component torsion differs by 4065.041779272926 kcal/mol...
Molecule 2516 has energy difference of 71630.70392984257 kcal/mol; out of tolerance.
   Component bond differs by 4732.826321881777 kcal/mol...
   Component angle differs by 63475.5733064074 kcal/mol...
   Component torsion differs by 3421.6862263933363 kcal/mol...
Molecule 2517 has energy difference of 140661.29023340144 kcal/mol; out of tolerance.
   Component bond differs by 7368.46341042639 kcal/mol...
   Component angle differs by 130991.79971786821 kcal/mol...
   Component nb differs by 12.285278047672648 kcal/mol...
   Component torsion differs by 2313.3123831544867 kcal/mol...
Molecule 2518 has energy difference of 175395.97312644531 kcal/mol; out of tolerance.
   Component bond differs by 10117.39344246583 kcal/mol...
   Component angle differs by 160123.37218137574 kcal/mol...
   Component nb differs by 74.0125273618525 kcal/mol...
   Component torsion differs by 5229.220029965644 kcal/mol...
Molecule 2519 has energy difference of 47127.80601576253 kcal/mol; out of tolerance.
   Component bond differs by 3261.1393284787096 kcal/mol...
   Component angle differs by 40666.43068861874 kcal/mol...
   Component torsion differs by 3199.9996944616273 kcal/mol...
Molecule 2522 has energy difference of 90215.05018315211 kcal/mol; out of tolerance.
   Component bond differs by 5545.888425961069 kcal/mol...
   Component angle differs by 81400.04067516074 kcal/mol...
   Component nb differs by 7.029354706585432 kcal/mol...
   Component torsion differs by 3276.1504367368925 kcal/mol...
Molecule 2523 has energy difference of 78334.48540103842 kcal/mol; out of tolerance.
   Component bond differs by 4986.058120365318 kcal/mol...
   Component angle differs by 69326.27727504182 kcal/mol...
   Component torsion differs by 4021.6863455065613 kcal/mol...
Molecule 2524 has energy difference of 117085.71690656347 kcal/mol; out of tolerance.
   Component bond differs by 8151.195937152759 kcal/mol...
   Component angle differs by 107557.68444160638 kcal/mol...
   Component nb differs by 15.825169773449293 kcal/mol...
   Component torsion differs by 1392.6616975777858 kcal/mol...
Molecule 2526 has energy difference of 65373.255724717455 kcal/mol; out of tolerance.
   Component bond differs by 4602.938616060984 kcal/mol...
   Component angle differs by 57637.74162985945 kcal/mol...
   Component nb differs by 5.244014515217682 kcal/mol...
   Component torsion differs by 3137.8194933122395 kcal/mol...
Molecule 2527 has energy difference of 177272.24055310496 kcal/mol; out of tolerance.
   Component bond differs by 10990.608507179542 kcal/mol...
   Component angle differs by 162232.013663999 kcal/mol...
   Component nb differs by 60.50516754706464 kcal/mol...
   Component torsion differs by 4110.123549473463 kcal/mol...
Molecule 2530 has energy difference of 111869.8788457728 kcal/mol; out of tolerance.
   Component bond differs by 7691.442101949119 kcal/mol...
   Component angle differs by 99249.11903877833 kcal/mol...
   Component torsion differs by 4930.186573356579 kcal/mol...
Molecule 2532 has energy difference of 122845.83168156713 kcal/mol; out of tolerance.
   Component bond differs by 7468.234659043595 kcal/mol...
   Component angle differs by 111740.75014376952 kcal/mol...
   Component nb differs by 17.355417118975986 kcal/mol...
   Component torsion differs by 3654.2022958730054 kcal/mol...
Molecule 2534 has energy difference of 145148.35087345974 kcal/mol; out of tolerance.
   Component bond differs by 8402.507676695457 kcal/mol...
   Component angle differs by 133239.01426753637 kcal/mol...
   Component nb differs by 11.156282722649669 kcal/mol...
   Component torsion differs by 3517.985211950543 kcal/mol...
Molecule 2535 has energy difference of 146173.24082005225 kcal/mol; out of tolerance.
   Component bond differs by 9898.554375461008 kcal/mol...
   Component angle differs by 131056.38158768733 kcal/mol...
   Component nb differs by 20.010182164814335 kcal/mol...
   Component torsion differs by 5238.31503906868 kcal/mol...
Molecule 2537 has energy difference of 151433.73187888876 kcal/mol; out of tolerance.
   Component bond differs by 7952.548419697786 kcal/mol...
   Component angle differs by 140157.83883016673 kcal/mol...
   Component nb differs by 29.865616571442903 kcal/mol...
   Component torsion differs by 3353.2102455956788 kcal/mol...
Molecule 2539 has energy difference of 72885.59728885074 kcal/mol; out of tolerance.
   Component bond differs by 4452.423118958848 kcal/mol...
   Component angle differs by 63901.72933428383 kcal/mol...
   Component nb differs by 11.097724658806381 kcal/mol...
   Component torsion differs by 4542.542560266877 kcal/mol...
Molecule 2541 has energy difference of 44292.649005297986 kcal/mol; out of tolerance.
   Component bond differs by 3607.96815966675 kcal/mol...
   Component angle differs by 38074.22700646598 kcal/mol...
   Component torsion differs by 2610.069940176732 kcal/mol...
Molecule 2542 has energy difference of 112562.39486206755 kcal/mol; out of tolerance.
   Component bond differs by 5180.658809298708 kcal/mol...
   Component angle differs by 104138.07721595095 kcal/mol...
   Component nb differs by 7.900442812387807 kcal/mol...
   Component torsion differs by 3251.5592796302767 kcal/mol...
Molecule 2544 has energy difference of 106157.60478813767 kcal/mol; out of tolerance.
   Component bond differs by 7692.61341725964 kcal/mol...
   Component angle differs by 94124.06741590983 kcal/mol...
   Component nb differs by 10.433122940619215 kcal/mol...
   Component torsion differs by 4351.357077908812 kcal/mol...
Molecule 2546 has energy difference of 136684.11236216172 kcal/mol; out of tolerance.
   Component bond differs by 8005.80182053499 kcal/mol...
   Component angle differs by 125655.96426138317 kcal/mol...
   Component torsion differs by 3023.31946140821 kcal/mol...
Molecule 2547 has energy difference of 143138.77324707623 kcal/mol; out of tolerance.
   Component bond differs by 7815.677931354121 kcal/mol...
   Component angle differs by 131996.72621199215 kcal/mol...
   Component nb differs by 34.37241644943635 kcal/mol...
   Component torsion differs by 3360.741520179396 kcal/mol...
Molecule 2550 has energy difference of 55627.5056868652 kcal/mol; out of tolerance.
   Component bond differs by 3200.7180260382383 kcal/mol...
   Component angle differs by 49842.525562791474 kcal/mol...
   Component torsion differs by 2587.9992739439863 kcal/mol...
Molecule 2553 has energy difference of 94999.98959068616 kcal/mol; out of tolerance.
   Component bond differs by 5135.043704340626 kcal/mol...
   Component angle differs by 85358.89178308661 kcal/mol...
   Component nb differs by 26.43339203359999 kcal/mol...
   Component torsion differs by 4532.487495292529 kcal/mol...
Molecule 2554 has energy difference of 61441.90546974353 kcal/mol; out of tolerance.
   Component bond differs by 4808.19651173663 kcal/mol...
   Component angle differs by 55282.11069769536 kcal/mol...
   Component torsion differs by 1355.4294706978994 kcal/mol...
Molecule 2555 has energy difference of 104306.67912558111 kcal/mol; out of tolerance.
   Component bond differs by 6702.390252224145 kcal/mol...
   Component angle differs by 95259.77247960634 kcal/mol...
   Component nb differs by 9.963386431942872 kcal/mol...
   Component torsion differs by 2354.479780182568 kcal/mol...
Molecule 2556 has energy difference of 132989.7093521194 kcal/mol; out of tolerance.
   Component bond differs by 9158.635149207943 kcal/mol...
   Component angle differs by 118849.60253296974 kcal/mol...
   Component nb differs by 16.0815827530907 kcal/mol...
   Component torsion differs by 4997.553252694799 kcal/mol...
Molecule 2559 has energy difference of 92268.95626945722 kcal/mol; out of tolerance.
   Component bond differs by 5595.914516233743 kcal/mol...
   Component angle differs by 82651.09029780721 kcal/mol...
   Component nb differs by 15.453999231303628 kcal/mol...
   Component torsion differs by 4037.4054546475822 kcal/mol...
Molecule 2562 has energy difference of 103207.08011821959 kcal/mol; out of tolerance.
   Component bond differs by 6768.679485532383 kcal/mol...
   Component angle differs by 91206.05415610282 kcal/mol...
   Component torsion differs by 5231.429308065485 kcal/mol...
Molecule 2564 has energy difference of 67337.18042243713 kcal/mol; out of tolerance.
   Component bond differs by 3602.8830439650865 kcal/mol...
   Component angle differs by 61346.023687868816 kcal/mol...
   Component nb differs by 11.720656146027794 kcal/mol...
   Component torsion differs by 2399.9943467492503 kcal/mol...
Molecule 2565 has energy difference of 106350.001767259 kcal/mol; out of tolerance.
   Component bond differs by 5086.547271704236 kcal/mol...
   Component angle differs by 97062.39664012163 kcal/mol...
   Component nb differs by 5.62232959127549 kcal/mol...
   Component torsion differs by 4206.68018502438 kcal/mol...
Molecule 2567 has energy difference of 93271.11627526257 kcal/mol; out of tolerance.
   Component bond differs by 4916.4349228653755 kcal/mol...
   Component angle differs by 87966.0525809088 kcal/mol...
   Component nb differs by 9.104478938371019 kcal/mol...
   Component torsion differs by 397.73325042676925 kcal/mol...
Molecule 2569 has energy difference of 144692.5403457712 kcal/mol; out of tolerance.
   Component bond differs by 8876.841100942498 kcal/mol...
   Component angle differs by 129086.89631807875 kcal/mol...
   Component nb differs by 26.686595293735543 kcal/mol...
   Component torsion differs by 6755.489522043648 kcal/mol...
Molecule 2571 has energy difference of 110904.9777976858 kcal/mol; out of tolerance.
   Component bond differs by 5475.93545860802 kcal/mol...
   Component angle differs by 105358.15446557436 kcal/mol...
   Component nb differs by 11.926725510115697 kcal/mol...
   Component torsion differs by 82.81459901352964 kcal/mol...
Molecule 2575 has energy difference of 156495.62860418746 kcal/mol; out of tolerance.
   Component bond differs by 10031.767795825406 kcal/mol...
   Component angle differs by 140541.86191672596 kcal/mol...
   Component nb differs by 11.823510176290625 kcal/mol...
   Component torsion differs by 5933.822401812392 kcal/mol...
Molecule 2577 has energy difference of 116310.30742224009 kcal/mol; out of tolerance.
   Component bond differs by 6162.519294618275 kcal/mol...
   Component angle differs by 107045.2335769132 kcal/mol...
   Component nb differs by 15.13257685947135 kcal/mol...
   Component torsion differs by 3117.687127568086 kcal/mol...
Molecule 2578 has energy difference of 77087.66312110629 kcal/mol; out of tolerance.
   Component bond differs by 5002.9943262004645 kcal/mol...
   Component angle differs by 68320.75758694504 kcal/mol...
   Component torsion differs by 3766.5339156943164 kcal/mol...
Molecule 2582 has energy difference of 129876.57596935553 kcal/mol; out of tolerance.
   Component bond differs by 6756.862828644529 kcal/mol...
   Component angle differs by 122143.32559265418 kcal/mol...
   Component nb differs by 7.455724715988926 kcal/mol...
   Component torsion differs by 983.8432727728168 kcal/mol...
Molecule 2585 has energy difference of 101087.75678633827 kcal/mol; out of tolerance.
   Component bond differs by 5357.98805218428 kcal/mol...
   Component angle differs by 94151.7427892551 kcal/mol...
   Component nb differs by 13.958209203826003 kcal/mol...
   Component torsion differs by 1591.9841541027147 kcal/mol...
Molecule 2586 has energy difference of 167731.5483265934 kcal/mol; out of tolerance.
   Component bond differs by 7841.520108648588 kcal/mol...
   Component angle differs by 152907.58004564833 kcal/mol...
   Component nb differs by 42.230222392544825 kcal/mol...
   Component torsion differs by 7024.67839468899 kcal/mol...
Molecule 2587 has energy difference of 150089.09189737326 kcal/mol; out of tolerance.
   Component bond differs by 7791.664325496651 kcal/mol...
   Component angle differs by 135259.44823136547 kcal/mol...
   Component nb differs by 39.1825013498128 kcal/mol...
   Component torsion differs by 7077.161841860951 kcal/mol...
Molecule 2588 has energy difference of 148060.2430073031 kcal/mol; out of tolerance.
   Component bond differs by 7995.450610853256 kcal/mol...
   Component angle differs by 136163.3319505303 kcal/mol...
   Component nb differs by 53.84957901482158 kcal/mol...
   Component torsion differs by 3955.3100249343506 kcal/mol...
Molecule 2592 has energy difference of 120844.92073566702 kcal/mol; out of tolerance.
   Component bond differs by 6267.522563149353 kcal/mol...
   Component angle differs by 109606.71497295148 kcal/mol...
   Component nb differs by 14.41983016208905 kcal/mol...
   Component torsion differs by 4985.1030297282805 kcal/mol...
Molecule 2596 has energy difference of 99131.19466374548 kcal/mol; out of tolerance.
   Component bond differs by 6520.430967901567 kcal/mol...
   Component angle differs by 87595.82808029155 kcal/mol...
   Component nb differs by 19.12751288407744 kcal/mol...
   Component torsion differs by 5034.063128436425 kcal/mol...
Molecule 2597 has energy difference of 74481.86285459694 kcal/mol; out of tolerance.
   Component bond differs by 4602.695545827598 kcal/mol...
   Component angle differs by 68177.83359971078 kcal/mol...
   Component nb differs by 8.966949790504584 kcal/mol...
   Component torsion differs by 1710.3006588490543 kcal/mol...
Molecule 2599 has energy difference of 160373.43676450464 kcal/mol; out of tolerance.
   Component bond differs by 7568.608186662656 kcal/mol...
   Component angle differs by 151914.42875664314 kcal/mol...
   Component nb differs by 30.303970241987674 kcal/mol...
   Component torsion differs by 920.7037914408361 kcal/mol...
Molecule 2601 has energy difference of 145034.63147070145 kcal/mol; out of tolerance.
   Component bond differs by 8657.203919435799 kcal/mol...
   Component angle differs by 129683.1713018855 kcal/mol...
   Component nb differs by 29.048467803995987 kcal/mol...
   Component torsion differs by 6723.30471718419 kcal/mol...
Molecule 2602 has energy difference of 121414.11018669402 kcal/mol; out of tolerance.
   Component bond differs by 7208.13084327718 kcal/mol...
   Component angle differs by 108564.70077973872 kcal/mol...
   Component torsion differs by 5642.304350885973 kcal/mol...
Molecule 2605 has energy difference of 104030.64922721227 kcal/mol; out of tolerance.
   Component bond differs by 6452.46910336558 kcal/mol...
   Component angle differs by 93709.65311651265 kcal/mol...
   Component nb differs by 5.091784131105168 kcal/mol...
   Component torsion differs by 3873.6187914651305 kcal/mol...
Molecule 2607 has energy difference of 170962.3443681091 kcal/mol; out of tolerance.
   Component bond differs by 11359.618322071276 kcal/mol...
   Component angle differs by 157775.65153898756 kcal/mol...
   Component nb differs by 39.3556553037556 kcal/mol...
   Component torsion differs by 1866.430162354028 kcal/mol...
Molecule 2608 has energy difference of 135567.54698040624 kcal/mol; out of tolerance.
   Component bond differs by 7779.087714398517 kcal/mol...
   Component angle differs by 124669.85691919869 kcal/mol...
   Component nb differs by 33.10041452877654 kcal/mol...
   Component torsion differs by 3151.7027613378123 kcal/mol...
Molecule 2609 has energy difference of 61230.23258185962 kcal/mol; out of tolerance.
   Component bond differs by 4015.884269860306 kcal/mol...
   Component angle differs by 54800.93500818183 kcal/mol...
   Component nb differs by 18.74525541127536 kcal/mol...
   Component torsion differs by 2432.1585592287674 kcal/mol...
Molecule 2610 has energy difference of 145941.5579896564 kcal/mol; out of tolerance.
   Component bond differs by 9051.423018360818 kcal/mol...
   Component angle differs by 134567.19562516382 kcal/mol...
   Component nb differs by 14.965805664210748 kcal/mol...
   Component torsion differs by 2337.9051517959615 kcal/mol...
Molecule 2611 has energy difference of 168937.0290090261 kcal/mol; out of tolerance.
   Component bond differs by 12162.362701065043 kcal/mol...
   Component angle differs by 154310.97365891823 kcal/mol...
   Component nb differs by 82.73231587650557 kcal/mol...
   Component torsion differs by 2546.424964919329 kcal/mol...
Molecule 2612 has energy difference of 128824.36332710633 kcal/mol; out of tolerance.
   Component bond differs by 9362.16759654512 kcal/mol...
   Component angle differs by 114939.68277814765 kcal/mol...
   Component nb differs by 15.867942661730453 kcal/mol...
   Component torsion differs by 4538.380895075287 kcal/mol...
Molecule 2614 has energy difference of 176428.78830241537 kcal/mol; out of tolerance.
   Component bond differs by 10191.201226783729 kcal/mol...
   Component angle differs by 159977.9272011185 kcal/mol...
   Component nb differs by 18.002923142638494 kcal/mol...
   Component torsion differs by 6277.662797655767 kcal/mol...
Molecule 2616 has energy difference of 124486.95934655852 kcal/mol; out of tolerance.
   Component bond differs by 7180.687181131455 kcal/mol...
   Component angle differs by 114254.93110820951 kcal/mol...
   Component nb differs by 140.72790358574616 kcal/mol...
   Component torsion differs by 3192.068960803296 kcal/mol...
Molecule 2617 has energy difference of 85224.08975517137 kcal/mol; out of tolerance.
   Component bond differs by 5235.057122631682 kcal/mol...
   Component angle differs by 76415.5704837407 kcal/mol...
   Component nb differs by 213.5480408416918 kcal/mol...
   Component torsion differs by 3787.0101896406823 kcal/mol...
Molecule 2618 has energy difference of 61187.09865106496 kcal/mol; out of tolerance.
   Component bond differs by 3749.9927943873054 kcal/mol...
   Component angle differs by 55641.235635953686 kcal/mol...
   Component nb differs by 4.094300576427036 kcal/mol...
   Component torsion differs by 1799.9645213003876 kcal/mol...
Molecule 2623 has energy difference of 143495.47063476534 kcal/mol; out of tolerance.
   Component bond differs by 7828.558232068653 kcal/mol...
   Component angle differs by 134716.68078406798 kcal/mol...
   Component nb differs by 108.84372447868047 kcal/mol...
   Component torsion differs by 1059.0753431073745 kcal/mol...
Molecule 2624 has energy difference of 159920.70754786988 kcal/mol; out of tolerance.
   Component bond differs by 8417.717187316382 kcal/mol...
   Component angle differs by 149389.39035348684 kcal/mol...
   Component nb differs by 27.88642808463597 kcal/mol...
   Component torsion differs by 2141.486435151266 kcal/mol...
Molecule 2625 has energy difference of 99872.71592966148 kcal/mol; out of tolerance.
   Component bond differs by 6244.851447994209 kcal/mol...
   Component angle differs by 88970.38578287174 kcal/mol...
   Component torsion differs by 4660.495644565188 kcal/mol...
Molecule 2626 has energy difference of 146727.14521286477 kcal/mol; out of tolerance.
   Component bond differs by 7804.926766228311 kcal/mol...
   Component angle differs by 135976.42587723146 kcal/mol...
   Component nb differs by 8.9350035200216 kcal/mol...
   Component torsion differs by 2954.727572924998 kcal/mol...
Molecule 2628 has energy difference of 78531.17644748121 kcal/mol; out of tolerance.
   Component bond differs by 4003.116797949784 kcal/mol...
   Component angle differs by 70532.28713523097 kcal/mol...
   Component nb differs by 4.200971283529586 kcal/mol...
   Component torsion differs by 3999.9734855839943 kcal/mol...
Molecule 2630 has energy difference of 90657.75058103225 kcal/mol; out of tolerance.
   Component bond differs by 4465.8445365419175 kcal/mol...
   Component angle differs by 82207.40505212083 kcal/mol...
   Component nb differs by 15.476123855942172 kcal/mol...
   Component torsion differs by 3999.977116225452 kcal/mol...
Molecule 2633 has energy difference of 98099.08419429102 kcal/mol; out of tolerance.
   Component bond differs by 7358.183826970386 kcal/mol...
   Component angle differs by 86188.10063170698 kcal/mol...
   Component torsion differs by 4553.51945161874 kcal/mol...
Molecule 2635 has energy difference of 136474.95680386256 kcal/mol; out of tolerance.
   Component bond differs by 8788.150672853224 kcal/mol...
   Component angle differs by 122818.75811136079 kcal/mol...
   Component nb differs by 86.71360332991686 kcal/mol...
   Component torsion differs by 4954.761622978465 kcal/mol...
Molecule 2636 has energy difference of 90876.55243259211 kcal/mol; out of tolerance.
   Component bond differs by 6457.323611715504 kcal/mol...
   Component angle differs by 78233.42945512208 kcal/mol...
   Component nb differs by 7.7445042672102975 kcal/mol...
   Component torsion differs by 6193.5438700217655 kcal/mol...
Molecule 2637 has energy difference of 120299.52844567031 kcal/mol; out of tolerance.
   Component bond differs by 6116.9104756157085 kcal/mol...
   Component angle differs by 112584.84771055082 kcal/mol...
   Component nb differs by 11.638008603119857 kcal/mol...
   Component torsion differs by 1609.4082681068971 kcal/mol...
Molecule 2638 has energy difference of 109114.42076139494 kcal/mol; out of tolerance.
   Component bond differs by 7662.503672876544 kcal/mol...
   Component angle differs by 95340.46399281593 kcal/mol...
   Component nb differs by 14.643310410563414 kcal/mol...
   Component torsion differs by 6126.096406113033 kcal/mol...
Molecule 2639 has energy difference of 104039.32657714808 kcal/mol; out of tolerance.
   Component bond differs by 5803.052988329739 kcal/mol...
   Component angle differs by 93249.34210102184 kcal/mol...
   Component torsion differs by 4989.578260244287 kcal/mol...
Molecule 2640 has energy difference of 101860.86272519703 kcal/mol; out of tolerance.
   Component bond differs by 6972.337976311682 kcal/mol...
   Component angle differs by 94002.61219381422 kcal/mol...
   Component torsion differs by 887.0832734427808 kcal/mol...
Molecule 2641 has energy difference of 98386.18132205316 kcal/mol; out of tolerance.
   Component bond differs by 5034.032852816935 kcal/mol...
   Component angle differs by 89853.70409674972 kcal/mol...
   Component nb differs by 13.940344246502907 kcal/mol...
   Component torsion differs by 3512.3847167330227 kcal/mol...
Molecule 2643 has energy difference of 147775.56891339156 kcal/mol; out of tolerance.
   Component bond differs by 10766.35462306882 kcal/mol...
   Component angle differs by 131634.8363984511 kcal/mol...
   Component nb differs by 8.006474935219078 kcal/mol...
   Component torsion differs by 5382.384366806844 kcal/mol...
Molecule 2649 has energy difference of 67868.3331303309 kcal/mol; out of tolerance.
   Component bond differs by 5081.606382830657 kcal/mol...
   Component angle differs by 58200.12591151255 kcal/mol...
   Component nb differs by 4.368623857125075 kcal/mol...
   Component torsion differs by 4590.969459844809 kcal/mol...
Molecule 2650 has energy difference of 122051.25848858435 kcal/mol; out of tolerance.
   Component bond differs by 7854.07100550953 kcal/mol...
   Component angle differs by 109411.05302355999 kcal/mol...
   Component nb differs by 26.305581444671184 kcal/mol...
   Component torsion differs by 4812.4400409595055 kcal/mol...
Molecule 2651 has energy difference of 137679.87656685812 kcal/mol; out of tolerance.
   Component bond differs by 8715.970070077732 kcal/mol...
   Component angle differs by 123289.74283561837 kcal/mol...
   Component nb differs by 18.98397251105098 kcal/mol...
   Component torsion differs by 5693.147633673042 kcal/mol...
Molecule 2652 has energy difference of 112864.53313735413 kcal/mol; out of tolerance.
   Component bond differs by 6002.302247293112 kcal/mol...
   Component angle differs by 104486.99925961485 kcal/mol...
   Component nb differs by 4.505368319529177 kcal/mol...
   Component torsion differs by 2379.736998765705 kcal/mol...
Molecule 2653 has energy difference of 104918.31025764442 kcal/mol; out of tolerance.
   Component bond differs by 6445.400252896544 kcal/mol...
   Component angle differs by 94209.71936572946 kcal/mol...
   Component nb differs by 4.957616483369829 kcal/mol...
   Component torsion differs by 4268.14825550179 kcal/mol...
Molecule 2654 has energy difference of 67144.71309312552 kcal/mol; out of tolerance.
   Component bond differs by 3387.357982495678 kcal/mol...
   Component angle differs by 63716.24859793011 kcal/mol...
   Component torsion differs by 44.367973432584996 kcal/mol...
Molecule 2655 has energy difference of 76314.9946648537 kcal/mol; out of tolerance.
   Component bond differs by 5218.209865978293 kcal/mol...
   Component angle differs by 67671.82366701702 kcal/mol...
   Component torsion differs by 3424.2374771017003 kcal/mol...
Molecule 2656 has energy difference of 76684.91222512892 kcal/mol; out of tolerance.
   Component bond differs by 4189.276832688918 kcal/mol...
   Component angle differs by 72391.77916784103 kcal/mol...
   Component torsion differs by 107.50745140882093 kcal/mol...
Molecule 2657 has energy difference of 105701.202107892 kcal/mol; out of tolerance.
   Component bond differs by 7384.764117002298 kcal/mol...
   Component angle differs by 94461.71080860603 kcal/mol...
   Component nb differs by 8.841026416738583 kcal/mol...
   Component torsion differs by 3863.5682087004134 kcal/mol...
Molecule 2658 has energy difference of 122772.29855492184 kcal/mol; out of tolerance.
   Component bond differs by 6405.136038724231 kcal/mol...
   Component angle differs by 113397.15558200948 kcal/mol...
   Component nb differs by 13.205379781869548 kcal/mol...
   Component torsion differs by 2983.2123139700134 kcal/mol...
Molecule 2659 has energy difference of 53852.3420563323 kcal/mol; out of tolerance.
   Component bond differs by 3395.8470112533682 kcal/mol...
   Component angle differs by 50445.45712011138 kcal/mol...
   Component torsion differs by 14.501202204993135 kcal/mol...
Molecule 2660 has energy difference of 119778.94423767082 kcal/mol; out of tolerance.
   Component bond differs by 7496.486484611436 kcal/mol...
   Component angle differs by 109222.93591651658 kcal/mol...
   Component nb differs by 19.41047195703492 kcal/mol...
   Component torsion differs by 3078.932308499853 kcal/mol...
Molecule 2662 has energy difference of 138240.39301845434 kcal/mol; out of tolerance.
   Component bond differs by 8302.38442008926 kcal/mol...
   Component angle differs by 124272.34453068032 kcal/mol...
   Component nb differs by 34.81278686385512 kcal/mol...
   Component torsion differs by 5700.476854548594 kcal/mol...
Molecule 2665 has energy difference of 147712.58320172748 kcal/mol; out of tolerance.
   Component bond differs by 8292.220710934433 kcal/mol...
   Component angle differs by 136525.06354644554 kcal/mol...
   Component nb differs by 12.6234228516905 kcal/mol...
   Component torsion differs by 2907.922367199223 kcal/mol...
Molecule 2668 has energy difference of 168351.5671211756 kcal/mol; out of tolerance.
   Component bond differs by 9108.406618630897 kcal/mol...
   Component angle differs by 155565.25358951816 kcal/mol...
   Component nb differs by 26.22307106019968 kcal/mol...
   Component torsion differs by 3704.129984086727 kcal/mol...
Molecule 2669 has energy difference of 161000.66055398626 kcal/mol; out of tolerance.
   Component bond differs by 9723.079754061782 kcal/mol...
   Component angle differs by 145186.19606591013 kcal/mol...
   Component nb differs by 23.051175396783144 kcal/mol...
   Component torsion differs by 6114.435909411127 kcal/mol...
Molecule 2671 has energy difference of 132296.50571002907 kcal/mol; out of tolerance.
   Component bond differs by 7354.211509329291 kcal/mol...
   Component angle differs by 117456.91879487284 kcal/mol...
   Component torsion differs by 7487.965366071222 kcal/mol...
Molecule 2673 has energy difference of 87716.23135657476 kcal/mol; out of tolerance.
   Component bond differs by 5379.578953857227 kcal/mol...
   Component angle differs by 80838.37978786061 kcal/mol...
   Component nb differs by 7.544341080484916 kcal/mol...
   Component torsion differs by 1505.816955937393 kcal/mol...
Molecule 2676 has energy difference of 147317.55624467845 kcal/mol; out of tolerance.
   Component bond differs by 8408.472051689581 kcal/mol...
   Component angle differs by 134404.59398255008 kcal/mol...
   Component nb differs by 24.06557818618105 kcal/mol...
   Component torsion differs by 4528.555788624969 kcal/mol...
Molecule 2677 has energy difference of 68057.25122101734 kcal/mol; out of tolerance.
   Component bond differs by 3899.1854903546155 kcal/mol...
   Component angle differs by 59436.814275438934 kcal/mol...
   Component torsion differs by 4720.206731510522 kcal/mol...
Molecule 2679 has energy difference of 120597.16249243364 kcal/mol; out of tolerance.
   Component bond differs by 8645.51810176949 kcal/mol...
   Component angle differs by 107167.12501897028 kcal/mol...
   Component nb differs by 270.084469007034 kcal/mol...
   Component torsion differs by 5054.6038407008855 kcal/mol...
Molecule 2680 has energy difference of 179630.25699092934 kcal/mol; out of tolerance.
   Component bond differs by 9428.321980810651 kcal/mol...
   Component angle differs by 166396.19953169615 kcal/mol...
   Component nb differs by 38.75745893440963 kcal/mol...
   Component torsion differs by 3844.49293735693 kcal/mol...
Molecule 2681 has energy difference of 132398.344447463 kcal/mol; out of tolerance.
   Component bond differs by 8364.507669263578 kcal/mol...
   Component angle differs by 117362.08286301934 kcal/mol...
   Component nb differs by 14.349436571108159 kcal/mol...
   Component torsion differs by 6686.103351751171 kcal/mol...
Molecule 2682 has energy difference of 147829.0987809298 kcal/mol; out of tolerance.
   Component bond differs by 8232.764645030933 kcal/mol...
   Component angle differs by 135586.80357120294 kcal/mol...
   Component nb differs by 11.845279524122923 kcal/mol...
   Component torsion differs by 4021.375844220045 kcal/mol...
Molecule 2684 has energy difference of 103023.35872089332 kcal/mol; out of tolerance.
   Component bond differs by 6248.056005184088 kcal/mol...
   Component angle differs by 93201.45422855986 kcal/mol...
   Component nb differs by 10.705000374664955 kcal/mol...
   Component torsion differs by 3584.55348752404 kcal/mol...
Molecule 2685 has energy difference of 102571.78352307028 kcal/mol; out of tolerance.
   Component bond differs by 5099.394938558509 kcal/mol...
   Component angle differs by 95921.10507154235 kcal/mol...
   Component nb differs by 8.473079791442418 kcal/mol...
   Component torsion differs by 1559.75659276085 kcal/mol...
Molecule 2689 has energy difference of 93009.53911456658 kcal/mol; out of tolerance.
   Component bond differs by 6484.787041626255 kcal/mol...
   Component angle differs by 81236.67215124732 kcal/mol...
   Component nb differs by 11.848901272289858 kcal/mol...
   Component torsion differs by 5299.9288229653075 kcal/mol...
Molecule 2690 has energy difference of 175081.44931778897 kcal/mol; out of tolerance.
   Component bond differs by 10312.13324960463 kcal/mol...
   Component angle differs by 159901.0264493478 kcal/mol...
   Component nb differs by 34.76467181445328 kcal/mol...
   Component torsion differs by 4903.054290650999 kcal/mol...
Molecule 2691 has energy difference of 147721.00844793828 kcal/mol; out of tolerance.
   Component bond differs by 9618.959339157846 kcal/mol...
   Component angle differs by 134213.11611611705 kcal/mol...
   Component nb differs by 59.37351594618333 kcal/mol...
   Component torsion differs by 3948.306508609567 kcal/mol...
Molecule 2692 has energy difference of 121758.64580419274 kcal/mol; out of tolerance.
   Component bond differs by 6485.2495939586615 kcal/mol...
   Component angle differs by 111764.3366322199 kcal/mol...
   Component nb differs by 7.85282127492451 kcal/mol...
   Component torsion differs by 3516.912399289105 kcal/mol...
Molecule 2693 has energy difference of 81091.20150977775 kcal/mol; out of tolerance.
   Component bond differs by 4868.094048760447 kcal/mol...
   Component angle differs by 73805.60147590244 kcal/mol...
   Component nb differs by 4.240241324347269 kcal/mol...
   Component torsion differs by 2421.746226439208 kcal/mol...
Molecule 2695 has energy difference of 75567.65004493832 kcal/mol; out of tolerance.
   Component bond differs by 5658.946746129462 kcal/mol...
   Component angle differs by 68202.36475983803 kcal/mol...
   Component torsion differs by 1708.5720680263787 kcal/mol...
Molecule 2699 has energy difference of 113659.66727291248 kcal/mol; out of tolerance.
   Component bond differs by 6995.71084837431 kcal/mol...
   Component angle differs by 103280.81222799575 kcal/mol...
   Component nb differs by 23.059699025656663 kcal/mol...
   Component torsion differs by 3406.203895568075 kcal/mol...
Molecule 2701 has energy difference of 153670.99788151123 kcal/mol; out of tolerance.
   Component bond differs by 7580.146659172324 kcal/mol...
   Component angle differs by 140455.81648059038 kcal/mol...
   Component nb differs by 18.184560363878944 kcal/mol...
   Component torsion differs by 5653.21930211238 kcal/mol...
Molecule 2702 has energy difference of 144265.18862114637 kcal/mol; out of tolerance.
   Component bond differs by 7158.503288982681 kcal/mol...
   Component angle differs by 133990.03126124415 kcal/mol...
   Component nb differs by 10.86585509489399 kcal/mol...
   Component torsion differs by 3127.519926014413 kcal/mol...
Molecule 2705 has energy difference of 184659.71489481398 kcal/mol; out of tolerance.
   Component bond differs by 9853.01608905069 kcal/mol...
   Component angle differs by 171767.82403115302 kcal/mol...
   Component nb differs by 30.226542601878286 kcal/mol...
   Component torsion differs by 3069.1013172121297 kcal/mol...
Molecule 2707 has energy difference of 143232.81426960058 kcal/mol; out of tolerance.
   Component bond differs by 6380.573654505008 kcal/mol...
   Component angle differs by 134395.2797756969 kcal/mol...
   Component nb differs by 8.244302475829649 kcal/mol...
   Component torsion differs by 2465.205141874533 kcal/mol...
Molecule 2713 has energy difference of 130232.31153662622 kcal/mol; out of tolerance.
   Component bond differs by 8393.203809837098 kcal/mol...
   Component angle differs by 115893.80702344317 kcal/mol...
   Component nb differs by 8.443538348346447 kcal/mol...
   Component torsion differs by 5953.7442416942895 kcal/mol...
Molecule 2715 has energy difference of 83129.30706458514 kcal/mol; out of tolerance.
   Component bond differs by 4421.654018449072 kcal/mol...
   Component angle differs by 75691.23495606377 kcal/mol...
   Component torsion differs by 3018.990730046844 kcal/mol...
Molecule 2716 has energy difference of 66801.15784636232 kcal/mol; out of tolerance.
   Component bond differs by 3591.4829522036785 kcal/mol...
   Component angle differs by 63097.803966486696 kcal/mol...
   Component torsion differs by 114.03891428796467 kcal/mol...
Molecule 2717 has energy difference of 142729.06552940435 kcal/mol; out of tolerance.
   Component bond differs by 8260.664108832816 kcal/mol...
   Component angle differs by 131555.6868232015 kcal/mol...
   Component nb differs by 7.8725765782069175 kcal/mol...
   Component torsion differs by 2920.587173948191 kcal/mol...
Molecule 2718 has energy difference of 60948.42029226487 kcal/mol; out of tolerance.
   Component bond differs by 5203.947881180989 kcal/mol...
   Component angle differs by 52264.05189212635 kcal/mol...
   Component nb differs by 17.421060493998965 kcal/mol...
   Component torsion differs by 3497.84157945153 kcal/mol...
Molecule 2720 has energy difference of 166921.12685382893 kcal/mol; out of tolerance.
   Component bond differs by 7994.01079324979 kcal/mol...
   Component angle differs by 156924.86206673866 kcal/mol...
   Component nb differs by 44.934546375681315 kcal/mol...
   Component torsion differs by 2047.188540216172 kcal/mol...
Molecule 2725 has energy difference of 61621.919856694985 kcal/mol; out of tolerance.
   Component bond differs by 4833.679546526342 kcal/mol...
   Component angle differs by 53165.1824176942 kcal/mol...
   Component torsion differs by 3621.717904914442 kcal/mol...
Molecule 2727 has energy difference of 102413.18809453768 kcal/mol; out of tolerance.
   Component bond differs by 6273.3600517426585 kcal/mol...
   Component angle differs by 94234.061938464 kcal/mol...
   Component nb differs by 4.904146504255259 kcal/mol...
   Component torsion differs by 1910.6702508352878 kcal/mol...
Molecule 2728 has energy difference of 104152.15438913798 kcal/mol; out of tolerance.
   Component bond differs by 5175.659596710063 kcal/mol...
   Component angle differs by 98198.68879690653 kcal/mol...
   Component nb differs by 9.659472177936337 kcal/mol...
   Component torsion differs by 787.4654676993206 kcal/mol...
Molecule 2729 has energy difference of 122665.83244279184 kcal/mol; out of tolerance.
   Component bond differs by 6950.0132087221355 kcal/mol...
   Component angle differs by 111052.90698978366 kcal/mol...
   Component torsion differs by 4665.147810692215 kcal/mol...
Molecule 2730 has energy difference of 180723.97448842652 kcal/mol; out of tolerance.
   Component bond differs by 10254.661921608104 kcal/mol...
   Component angle differs by 163056.22878303402 kcal/mol...
   Component nb differs by 22.907388670705263 kcal/mol...
   Component torsion differs by 7435.9911724551175 kcal/mol...
Molecule 2732 has energy difference of 109388.23325247897 kcal/mol; out of tolerance.
   Component bond differs by 7063.02278885524 kcal/mol...
   Component angle differs by 101462.21372908211 kcal/mol...
   Component nb differs by 31.749076533333906 kcal/mol...
   Component torsion differs by 894.7458110749582 kcal/mol...
Molecule 2734 has energy difference of 155254.8392605216 kcal/mol; out of tolerance.
   Component bond differs by 10402.02493011524 kcal/mol...
   Component angle differs by 142321.24376191007 kcal/mol...
   Component nb differs by 26.874004334947912 kcal/mol...
   Component torsion differs by 2558.444572831253 kcal/mol...
Molecule 2735 has energy difference of 92090.88996303715 kcal/mol; out of tolerance.
   Component bond differs by 6562.716739525114 kcal/mol...
   Component angle differs by 80094.98602623747 kcal/mol...
   Component torsion differs by 5431.41705338591 kcal/mol...
Molecule 2736 has energy difference of 77073.62395339157 kcal/mol; out of tolerance.
   Component bond differs by 4729.89142320675 kcal/mol...
   Component angle differs by 70026.4290857308 kcal/mol...
   Component nb differs by 4.394654381431417 kcal/mol...
   Component torsion differs by 2321.698098835444 kcal/mol...
Molecule 2739 has energy difference of 101289.42231363188 kcal/mol; out of tolerance.
   Component bond differs by 5428.581150994283 kcal/mol...
   Component angle differs by 94307.92967874015 kcal/mol...
   Component nb differs by 12.734463583649532 kcal/mol...
   Component torsion differs by 1565.6459474810822 kcal/mol...
Molecule 2742 has energy difference of 86664.84079565287 kcal/mol; out of tolerance.
   Component bond differs by 5067.06755993283 kcal/mol...
   Component angle differs by 80518.38726468147 kcal/mol...
   Component nb differs by 5.152108663518917 kcal/mol...
   Component torsion differs by 1084.538079702089 kcal/mol...
Molecule 2743 has energy difference of 77929.34467269704 kcal/mol; out of tolerance.
   Component bond differs by 5056.026935381396 kcal/mol...
   Component angle differs by 68201.48617199378 kcal/mol...
   Component nb differs by 28.098221021401955 kcal/mol...
   Component torsion differs by 4699.92978634327 kcal/mol...
Molecule 2744 has energy difference of 67189.27477105368 kcal/mol; out of tolerance.
   Component bond differs by 4321.558246370631 kcal/mol...
   Component angle differs by 58674.26436444997 kcal/mol...
   Component nb differs by 6.4482560451277156 kcal/mol...
   Component torsion differs by 4199.9004162781885 kcal/mol...
Molecule 2745 has energy difference of 113852.43122087138 kcal/mol; out of tolerance.
   Component bond differs by 6632.864259138448 kcal/mol...
   Component angle differs by 105783.9293415767 kcal/mol...
   Component nb differs by 18.032177397509937 kcal/mol...
   Component torsion differs by 1453.6697975537509 kcal/mol...
Molecule 2746 has energy difference of 75349.45719569568 kcal/mol; out of tolerance.
   Component bond differs by 5030.446064515352 kcal/mol...
   Component angle differs by 70206.10232809604 kcal/mol...
   Component nb differs by 11.314621383252753 kcal/mol...
   Component torsion differs by 124.22342446755277 kcal/mol...
Molecule 2747 has energy difference of 120024.95957924007 kcal/mol; out of tolerance.
   Component bond differs by 6560.943143015659 kcal/mol...
   Component angle differs by 111735.68489868216 kcal/mol...
   Component torsion differs by 1731.0409243126269 kcal/mol...
Molecule 2751 has energy difference of 92306.87006063457 kcal/mol; out of tolerance.
   Component bond differs by 4903.215108145103 kcal/mol...
   Component angle differs by 84371.65220935454 kcal/mol...
   Component nb differs by 5.592621342350577 kcal/mol...
   Component torsion differs by 3037.5953644772703 kcal/mol...
Molecule 2752 has energy difference of 120198.84075442377 kcal/mol; out of tolerance.
   Component bond differs by 6633.317473276549 kcal/mol...
   Component angle differs by 111547.2865146599 kcal/mol...
   Component nb differs by 6.746937846637831 kcal/mol...
   Component torsion differs by 2024.983704333957 kcal/mol...
Molecule 2753 has energy difference of 98411.93623914447 kcal/mol; out of tolerance.
   Component bond differs by 5766.123687258919 kcal/mol...
   Component angle differs by 91825.755533344 kcal/mol...
   Component nb differs by 5.273856571007468 kcal/mol...
   Component torsion differs by 825.3308751125662 kcal/mol...
Molecule 2756 has energy difference of 180329.5372953903 kcal/mol; out of tolerance.
   Component bond differs by 10037.242659255888 kcal/mol...
   Component angle differs by 165715.08215266903 kcal/mol...
   Component nb differs by 11.963931297306326 kcal/mol...
   Component torsion differs by 4589.176414762686 kcal/mol...
Molecule 2757 has energy difference of 86485.49611494277 kcal/mol; out of tolerance.
   Component bond differs by 6381.376332435368 kcal/mol...
   Component angle differs by 76073.16864424957 kcal/mol...
   Component nb differs by 12.485131027936271 kcal/mol...
   Component torsion differs by 4043.4362692857726 kcal/mol...
Molecule 2758 has energy difference of 127575.79061543568 kcal/mol; out of tolerance.
   Component bond differs by 7765.466038804392 kcal/mol...
   Component angle differs by 116621.90571654239 kcal/mol...
   Component nb differs by 18.37557967007015 kcal/mol...
   Component torsion differs by 3206.794439758981 kcal/mol...
Molecule 2762 has energy difference of 79266.11788609151 kcal/mol; out of tolerance.
   Component bond differs by 5141.308678042271 kcal/mol...
   Component angle differs by 70236.67346327135 kcal/mol...
   Component nb differs by 5.3220524194839784 kcal/mol...
   Component torsion differs by 3893.4577971973695 kcal/mol...
Molecule 2764 has energy difference of 82745.27319936403 kcal/mol; out of tolerance.
   Component bond differs by 5796.371270412825 kcal/mol...
   Component angle differs by 76785.79824805714 kcal/mol...
   Component nb differs by 5.051574540365206 kcal/mol...
   Component torsion differs by 168.1552554344417 kcal/mol...
Molecule 2766 has energy difference of 118982.58813951607 kcal/mol; out of tolerance.
   Component bond differs by 7683.02468113395 kcal/mol...
   Component angle differs by 109931.5666306001 kcal/mol...
   Component nb differs by 21.356329824071594 kcal/mol...
   Component torsion differs by 1389.3531576061075 kcal/mol...
Molecule 2768 has energy difference of 91565.80315706128 kcal/mol; out of tolerance.
   Component bond differs by 5168.4304498082565 kcal/mol...
   Component angle differs by 83394.01330351888 kcal/mol...
   Component nb differs by 13.041486333306215 kcal/mol...
   Component torsion differs by 3016.400890067447 kcal/mol...
Molecule 2769 has energy difference of 126295.04493664383 kcal/mol; out of tolerance.
   Component bond differs by 8911.079893416198 kcal/mol...
   Component angle differs by 112825.88670201087 kcal/mol...
   Component nb differs by 4.515075835534765 kcal/mol...
   Component torsion differs by 4562.593417052291 kcal/mol...
Molecule 2770 has energy difference of 105058.64556331439 kcal/mol; out of tolerance.
   Component bond differs by 6413.918776781918 kcal/mol...
   Component angle differs by 94059.65734756348 kcal/mol...
   Component torsion differs by 4587.93230812577 kcal/mol...
Molecule 2771 has energy difference of 125095.24676805323 kcal/mol; out of tolerance.
   Component bond differs by 7600.844890191991 kcal/mol...
   Component angle differs by 113946.61073473163 kcal/mol...
   Component nb differs by 53.48717434593964 kcal/mol...
   Component torsion differs by 3601.278317475531 kcal/mol...
Molecule 2772 has energy difference of 75535.20686146255 kcal/mol; out of tolerance.
   Component bond differs by 5357.332700731177 kcal/mol...
   Component angle differs by 66936.81303214349 kcal/mol...
   Component torsion differs by 3243.470240067884 kcal/mol...
Molecule 2773 has energy difference of 63795.282429647086 kcal/mol; out of tolerance.
   Component bond differs by 3750.3238497223447 kcal/mol...
   Component angle differs by 59421.85342780098 kcal/mol...
   Component nb differs by 6.749566173815174 kcal/mol...
   Component torsion differs by 629.8547182975697 kcal/mol...
Molecule 2777 has energy difference of 90484.69702677583 kcal/mol; out of tolerance.
   Component bond differs by 5617.191830142653 kcal/mol...
   Component angle differs by 82672.52537478002 kcal/mol...
   Component nb differs by 195.15312763682377 kcal/mol...
   Component torsion differs by 2390.132949489975 kcal/mol...
Molecule 2779 has energy difference of 80435.44253699968 kcal/mol; out of tolerance.
   Component bond differs by 4853.4268375602815 kcal/mol...
   Component angle differs by 73514.62696204649 kcal/mol...
   Component nb differs by 8.097403371398984 kcal/mol...
   Component torsion differs by 2075.4861407642884 kcal/mol...
Molecule 2781 has energy difference of 90016.5486688066 kcal/mol; out of tolerance.
   Component bond differs by 5387.667742288129 kcal/mol...
   Component angle differs by 83149.4107715746 kcal/mol...
   Component nb differs by 6.19551157247186 kcal/mol...
   Component torsion differs by 1485.6656665163305 kcal/mol...
Molecule 2783 has energy difference of 107927.76020666014 kcal/mol; out of tolerance.
   Component bond differs by 6799.845931955158 kcal/mol...
   Component angle differs by 98853.75883802235 kcal/mol...
   Component nb differs by 10.009548917464187 kcal/mol...
   Component torsion differs by 2284.164985600086 kcal/mol...
Molecule 2784 has energy difference of 76761.19930499796 kcal/mol; out of tolerance.
   Component bond differs by 6756.961740092026 kcal/mol...
   Component angle differs by 67739.7618857349 kcal/mol...
   Component torsion differs by 2266.6650317387425 kcal/mol...
Molecule 2786 has energy difference of 127714.81758803864 kcal/mol; out of tolerance.
   Component bond differs by 7750.047096485577 kcal/mol...
   Component angle differs by 114624.12713572916 kcal/mol...
   Component nb differs by 26.795821501700168 kcal/mol...
   Component torsion differs by 5367.439177325634 kcal/mol...
Molecule 2787 has energy difference of 113935.83656497655 kcal/mol; out of tolerance.
   Component bond differs by 7891.039329502097 kcal/mol...
   Component angle differs by 102963.41146257153 kcal/mol...
   Component nb differs by 59.908994264919905 kcal/mol...
   Component torsion differs by 3141.294767167844 kcal/mol...
Molecule 2791 has energy difference of 83992.08539878992 kcal/mol; out of tolerance.
   Component bond differs by 5744.987043825317 kcal/mol...
   Component angle differs by 75119.15609407827 kcal/mol...
   Component nb differs by 18.496406529699073 kcal/mol...
   Component torsion differs by 3146.43866741604 kcal/mol...
Molecule 2792 has energy difference of 114899.52275970636 kcal/mol; out of tolerance.
   Component bond differs by 6739.279955137871 kcal/mol...
   Component angle differs by 103091.78459839209 kcal/mol...
   Component nb differs by 7.600767515379931 kcal/mol...
   Component torsion differs by 5076.058973691779 kcal/mol...
Molecule 2793 has energy difference of 108322.6713455064 kcal/mol; out of tolerance.
   Component bond differs by 8426.558281543672 kcal/mol...
   Component angle differs by 96151.72216666462 kcal/mol...
   Component nb differs by 12.46598087665317 kcal/mol...
   Component torsion differs by 3756.856878174753 kcal/mol...
Molecule 2794 has energy difference of 85988.93037610015 kcal/mol; out of tolerance.
   Component bond differs by 6336.904170220651 kcal/mol...
   Component angle differs by 77505.06657888216 kcal/mol...
   Component nb differs by 15.490454101111064 kcal/mol...
   Component torsion differs by 2162.4500810984464 kcal/mol...
Molecule 2795 has energy difference of 93484.72481498167 kcal/mol; out of tolerance.
   Component bond differs by 6134.804473035616 kcal/mol...
   Component angle differs by 84306.59550947363 kcal/mol...
   Component nb differs by 14.525308036807322 kcal/mol...
   Component torsion differs by 3057.8501405092234 kcal/mol...
Molecule 2801 has energy difference of 110678.7043799784 kcal/mol; out of tolerance.
   Component bond differs by 7838.832334740527 kcal/mol...
   Component angle differs by 99549.06425742948 kcal/mol...
   Component nb differs by 4.753039588933546 kcal/mol...
   Component torsion differs by 3295.560827397328 kcal/mol...
Molecule 2802 has energy difference of 131125.0832596706 kcal/mol; out of tolerance.
   Component bond differs by 8179.290782744709 kcal/mol...
   Component angle differs by 120937.95729094581 kcal/mol...
   Component nb differs by 23.06625933669044 kcal/mol...
   Component torsion differs by 2030.901445316707 kcal/mol...
Molecule 2803 has energy difference of 170768.15669620354 kcal/mol; out of tolerance.
   Component bond differs by 10245.933321844308 kcal/mol...
   Component angle differs by 154530.05486451014 kcal/mol...
   Component nb differs by 11.486324245660768 kcal/mol...
   Component torsion differs by 6003.6548340947875 kcal/mol...
Molecule 2804 has energy difference of 115490.60463983753 kcal/mol; out of tolerance.
   Component bond differs by 5428.989199047124 kcal/mol...
   Component angle differs by 107167.22767801916 kcal/mol...
   Component nb differs by 9.158596618981262 kcal/mol...
   Component torsion differs by 2903.546359390202 kcal/mol...
Molecule 2805 has energy difference of 72752.56255345875 kcal/mol; out of tolerance.
   Component bond differs by 4337.012706186895 kcal/mol...
   Component angle differs by 66038.4155330298 kcal/mol...
   Component torsion differs by 2380.8522049442117 kcal/mol...
Molecule 2806 has energy difference of 83582.08289855291 kcal/mol; out of tolerance.
   Component bond differs by 5271.948747511799 kcal/mol...
   Component angle differs by 73500.5190299645 kcal/mol...
   Component nb differs by 12.056788460918064 kcal/mol...
   Component torsion differs by 4821.671909537524 kcal/mol...
Molecule 2807 has energy difference of 136752.60586539688 kcal/mol; out of tolerance.
   Component bond differs by 9704.428308946279 kcal/mol...
   Component angle differs by 120545.4659428519 kcal/mol...
   Component nb differs by 54.377249260116834 kcal/mol...
   Component torsion differs by 6557.08886285883 kcal/mol...
Molecule 2808 has energy difference of 103267.08843933405 kcal/mol; out of tolerance.
   Component bond differs by 6865.7224697393285 kcal/mol...
   Component angle differs by 90186.29723729656 kcal/mol...
   Component nb differs by 6.630732634087871 kcal/mol...
   Component torsion differs by 6221.699464932242 kcal/mol...
Molecule 2809 has energy difference of 91283.46712924055 kcal/mol; out of tolerance.
   Component bond differs by 6335.759548675783 kcal/mol...
   Component angle differs by 80214.780308676 kcal/mol...
   Component torsion differs by 4731.65016078544 kcal/mol...
Molecule 2811 has energy difference of 60535.23395589148 kcal/mol; out of tolerance.
   Component bond differs by 3607.6811156893227 kcal/mol...
   Component angle differs by 57022.6092722388 kcal/mol...
   Component nb differs by 20.63558185224518 kcal/mol...
   Component torsion differs by 74.42085018440005 kcal/mol...
Molecule 2812 has energy difference of 85946.83929647547 kcal/mol; out of tolerance.
   Component bond differs by 5410.7543780064025 kcal/mol...
   Component angle differs by 74951.22761379984 kcal/mol...
   Component nb differs by 15.046132397289622 kcal/mol...
   Component torsion differs by 5599.903437066519 kcal/mol...
Molecule 2813 has energy difference of 159519.3311619441 kcal/mol; out of tolerance.
   Component bond differs by 11181.129261445114 kcal/mol...
   Component angle differs by 144450.49603136122 kcal/mol...
   Component nb differs by 21.998382458481245 kcal/mol...
   Component torsion differs by 3909.704251596255 kcal/mol...
Molecule 2815 has energy difference of 130194.845769881 kcal/mol; out of tolerance.
   Component bond differs by 6588.772406516718 kcal/mol...
   Component angle differs by 122746.50126880016 kcal/mol...
   Component nb differs by 54.962329913540025 kcal/mol...
   Component torsion differs by 914.5344244776848 kcal/mol...
Molecule 2818 has energy difference of 97867.13096088775 kcal/mol; out of tolerance.
   Component bond differs by 7246.733525577902 kcal/mol...
   Component angle differs by 88718.2314364605 kcal/mol...
   Component nb differs by 56.91492495214788 kcal/mol...
   Component torsion differs by 1959.0809238015152 kcal/mol...
Molecule 2819 has energy difference of 125487.07554746258 kcal/mol; out of tolerance.
   Component bond differs by 7572.028055520839 kcal/mol...
   Component angle differs by 114151.80132639018 kcal/mol...
   Component nb differs by 9.07550213005739 kcal/mol...
   Component torsion differs by 3772.3216676816255 kcal/mol...
Molecule 2820 has energy difference of 93790.56934095963 kcal/mol; out of tolerance.
   Component bond differs by 5540.561994243593 kcal/mol...
   Component angle differs by 85234.12410028194 kcal/mol...
   Component nb differs by 5.816944370815789 kcal/mol...
   Component torsion differs by 3021.7001908048924 kcal/mol...
Molecule 2823 has energy difference of 107554.1128390989 kcal/mol; out of tolerance.
   Component bond differs by 6866.738960152264 kcal/mol...
   Component angle differs by 96768.43623123484 kcal/mol...
   Component nb differs by 27.802370330124877 kcal/mol...
   Component torsion differs by 3946.740018041918 kcal/mol...
Molecule 2825 has energy difference of 128611.64808826655 kcal/mol; out of tolerance.
   Component bond differs by 7543.91916521189 kcal/mol...
   Component angle differs by 117765.22996330757 kcal/mol...
   Component nb differs by 38.58469089340407 kcal/mol...
   Component torsion differs by 3341.0836506404858 kcal/mol...
Molecule 2832 has energy difference of 115416.73839164482 kcal/mol; out of tolerance.
   Component bond differs by 6422.538888927209 kcal/mol...
   Component angle differs by 106181.75428263289 kcal/mol...
   Component nb differs by 8.805763284654802 kcal/mol...
   Component torsion differs by 2821.250983369379 kcal/mol...
Molecule 2833 has energy difference of 111233.92398533814 kcal/mol; out of tolerance.
   Component bond differs by 8263.814935851566 kcal/mol...
   Component angle differs by 100587.08485016355 kcal/mol...
   Component nb differs by 11.040514164586163 kcal/mol...
   Component torsion differs by 2394.0647134876194 kcal/mol...
Molecule 2834 has energy difference of 85476.6191482762 kcal/mol; out of tolerance.
   Component bond differs by 5721.592221270074 kcal/mol...
   Component angle differs by 75644.83134368194 kcal/mol...
   Component nb differs by 5.028700092920526 kcal/mol...
   Component torsion differs by 4115.2242834170775 kcal/mol...
Molecule 2837 has energy difference of 73641.59894453351 kcal/mol; out of tolerance.
   Component bond differs by 5295.049325022421 kcal/mol...
   Component angle differs by 66852.01696706974 kcal/mol...
   Component nb differs by 14.101903339943052 kcal/mol...
   Component torsion differs by 1508.6345557812826 kcal/mol...
Molecule 2838 has energy difference of 135819.41377240582 kcal/mol; out of tolerance.
   Component bond differs by 7246.203571887599 kcal/mol...
   Component angle differs by 124557.48571552268 kcal/mol...
   Component nb differs by 5.942665568169585 kcal/mol...
   Component torsion differs by 4021.667150563733 kcal/mol...
Molecule 2839 has energy difference of 99478.7401124447 kcal/mol; out of tolerance.
   Component bond differs by 6122.221765581978 kcal/mol...
   Component angle differs by 86238.43058441198 kcal/mol...
   Component torsion differs by 7121.692616379098 kcal/mol...
Molecule 2840 has energy difference of 100481.10487922758 kcal/mol; out of tolerance.
   Component bond differs by 5191.834468342866 kcal/mol...
   Component angle differs by 92098.2657458754 kcal/mol...
   Component nb differs by 8.994726379677472 kcal/mol...
   Component torsion differs by 3199.9993913890244 kcal/mol...
Molecule 2842 has energy difference of 57658.87706636092 kcal/mol; out of tolerance.
   Component bond differs by 2598.563685407989 kcal/mol...
   Component angle differs by 54263.607969039345 kcal/mol...
   Component torsion differs by 799.9727652790219 kcal/mol...
Molecule 2843 has energy difference of 146217.6394852026 kcal/mol; out of tolerance.
   Component bond differs by 10717.113704127336 kcal/mol...
   Component angle differs by 131178.819406375 kcal/mol...
   Component nb differs by 52.48375854625479 kcal/mol...
   Component torsion differs by 4374.190133246518 kcal/mol...
Molecule 2845 has energy difference of 54500.06699996876 kcal/mol; out of tolerance.
   Component bond differs by 3978.856113958232 kcal/mol...
   Component angle differs by 47130.295600092206 kcal/mol...
   Component nb differs by 9.035368557385636 kcal/mol...
   Component torsion differs by 3399.9506544756982 kcal/mol...
Molecule 2848 has energy difference of 113156.55096926565 kcal/mol; out of tolerance.
   Component bond differs by 7269.445245976389 kcal/mol...
   Component angle differs by 100811.22917899243 kcal/mol...
   Component nb differs by 5.011256602070591 kcal/mol...
   Component torsion differs by 5080.8878008989095 kcal/mol...
Molecule 2849 has energy difference of 149104.18899722124 kcal/mol; out of tolerance.
   Component bond differs by 8392.416710751699 kcal/mol...
   Component angle differs by 134619.06274472934 kcal/mol...
   Component nb differs by 4.942468387623492 kcal/mol...
   Component torsion differs by 6097.652010127817 kcal/mol...
Molecule 2850 has energy difference of 128701.31277319268 kcal/mol; out of tolerance.
   Component bond differs by 8855.724206659868 kcal/mol...
   Component angle differs by 115095.69096043447 kcal/mol...
   Component nb differs by 17.8935368917796 kcal/mol...
   Component torsion differs by 4767.791142990103 kcal/mol...
Molecule 2851 has energy difference of 156524.7747280274 kcal/mol; out of tolerance.
   Component bond differs by 8734.266127039751 kcal/mol...
   Component angle differs by 145249.55479482407 kcal/mol...
   Component nb differs by 13.998167126600364 kcal/mol...
   Component torsion differs by 2554.951973290166 kcal/mol...
Molecule 2854 has energy difference of 169730.3583472079 kcal/mol; out of tolerance.
   Component bond differs by 10650.078129124655 kcal/mol...
   Component angle differs by 156061.7681232533 kcal/mol...
   Component nb differs by 35.43372059519747 kcal/mol...
   Component torsion differs by 3053.945815425114 kcal/mol...
Molecule 2859 has energy difference of 109050.27625950071 kcal/mol; out of tolerance.
   Component bond differs by 6364.463433073237 kcal/mol...
   Component angle differs by 98986.18653565938 kcal/mol...
   Component nb differs by 15.464999115046803 kcal/mol...
   Component torsion differs by 3715.0912898831284 kcal/mol...
Molecule 2860 has energy difference of 142599.335087982 kcal/mol; out of tolerance.
   Component bond differs by 8958.053913324467 kcal/mol...
   Component angle differs by 130292.19554333523 kcal/mol...
   Component nb differs by 21.858372250294966 kcal/mol...
   Component torsion differs by 3370.944003572588 kcal/mol...
Molecule 2861 has energy difference of 62855.73293211195 kcal/mol; out of tolerance.
   Component bond differs by 4516.784539587077 kcal/mol...
   Component angle differs by 56899.741648079544 kcal/mol...
   Component torsion differs by 1439.4880535732618 kcal/mol...
Molecule 2862 has energy difference of 153006.3095111911 kcal/mol; out of tolerance.
   Component bond differs by 11064.549599633021 kcal/mol...
   Component angle differs by 138716.57013560215 kcal/mol...
   Component nb differs by 56.94030202074751 kcal/mol...
   Component torsion differs by 3282.1300779766934 kcal/mol...
Molecule 2863 has energy difference of 127635.60572603073 kcal/mol; out of tolerance.
   Component bond differs by 6692.06072128409 kcal/mol...
   Component angle differs by 116798.04676146753 kcal/mol...
   Component nb differs by 7.700676455407801 kcal/mol...
   Component torsion differs by 4153.198919734532 kcal/mol...
Molecule 2864 has energy difference of 107638.9898415025 kcal/mol; out of tolerance.
   Component bond differs by 6738.960712015904 kcal/mol...
   Component angle differs by 96517.01456815994 kcal/mol...
   Component nb differs by 14.084496715836181 kcal/mol...
   Component torsion differs by 4397.099058042484 kcal/mol...
Molecule 2866 has energy difference of 97897.06834292437 kcal/mol; out of tolerance.
   Component bond differs by 6279.076052436551 kcal/mol...
   Component angle differs by 87842.24024422067 kcal/mol...
   Component nb differs by 10.632572745482138 kcal/mol...
   Component torsion differs by 3786.3846190126274 kcal/mol...
Molecule 2867 has energy difference of 163587.8856025491 kcal/mol; out of tolerance.
   Component bond differs by 9673.45168844503 kcal/mol...
   Component angle differs by 149341.76172634546 kcal/mol...
   Component nb differs by 9.352108905040346 kcal/mol...
   Component torsion differs by 4582.02429666364 kcal/mol...
Molecule 2868 has energy difference of 102140.89424674216 kcal/mol; out of tolerance.
   Component bond differs by 7888.2523224493825 kcal/mol...
   Component angle differs by 91556.57787224345 kcal/mol...
   Component nb differs by 61.36654084875752 kcal/mol...
   Component torsion differs by 2757.430592898083 kcal/mol...
Molecule 2870 has energy difference of 104597.779516234 kcal/mol; out of tolerance.
   Component bond differs by 6035.302890316355 kcal/mol...
   Component angle differs by 96491.80731646468 kcal/mol...
   Component nb differs by 26.941520498520028 kcal/mol...
   Component torsion differs by 2097.6108299514963 kcal/mol...
Molecule 2871 has energy difference of 89213.11636048621 kcal/mol; out of tolerance.
   Component bond differs by 6129.959385724172 kcal/mol...
   Component angle differs by 79120.66066653866 kcal/mol...
   Component nb differs by 5.597420717119131 kcal/mol...
   Component torsion differs by 3968.0937289404974 kcal/mol...
Molecule 2874 has energy difference of 94362.49950041663 kcal/mol; out of tolerance.
   Component bond differs by 6617.653377595658 kcal/mol...
   Component angle differs by 83518.17193831695 kcal/mol...
   Component nb differs by 16.784084668388164 kcal/mol...
   Component torsion differs by 4243.458269172407 kcal/mol...
Molecule 2875 has energy difference of 76988.80484624662 kcal/mol; out of tolerance.
   Component bond differs by 4981.366636615528 kcal/mol...
   Component angle differs by 68914.47495640605 kcal/mol...
   Component torsion differs by 3096.156551994787 kcal/mol...
Molecule 2876 has energy difference of 100501.33704861559 kcal/mol; out of tolerance.
   Component bond differs by 6307.679539538862 kcal/mol...
   Component angle differs by 90122.60507232267 kcal/mol...
   Component nb differs by 5.073754513528605 kcal/mol...
   Component torsion differs by 4076.126191267596 kcal/mol...
Molecule 2878 has energy difference of 94851.15239099058 kcal/mol; out of tolerance.
   Component bond differs by 4830.832624200381 kcal/mol...
   Component angle differs by 87515.10962445776 kcal/mol...
   Component nb differs by 7.367403330633176 kcal/mol...
   Component torsion differs by 2512.577545663073 kcal/mol...
Molecule 2879 has energy difference of 73236.6082689056 kcal/mol; out of tolerance.
   Component bond differs by 5017.142371937725 kcal/mol...
   Component angle differs by 66449.73510836018 kcal/mol...
   Component nb differs by 7.233882018299431 kcal/mol...
   Component torsion differs by 1776.964670625987 kcal/mol...
Molecule 2882 has energy difference of 116459.46192831201 kcal/mol; out of tolerance.
   Component bond differs by 7233.9955091358315 kcal/mol...
   Component angle differs by 105253.46037981137 kcal/mol...
   Component nb differs by 9.301378531855502 kcal/mol...
   Component torsion differs by 3981.307417896651 kcal/mol...
Molecule 2884 has energy difference of 83660.61393191418 kcal/mol; out of tolerance.
   Component bond differs by 4545.175822235768 kcal/mol...
   Component angle differs by 73792.4504607661 kcal/mol...
   Component nb differs by 5.302503938490354 kcal/mol...
   Component torsion differs by 5328.290152850795 kcal/mol...
Molecule 2885 has energy difference of 92165.83309497744 kcal/mol; out of tolerance.
   Component bond differs by 4324.7706512929335 kcal/mol...
   Component angle differs by 87797.09896645848 kcal/mol...
   Component nb differs by 28.386520341206605 kcal/mol...
   Component torsion differs by 72.34999756723668 kcal/mol...
Molecule 2886 has energy difference of 93939.83776031059 kcal/mol; out of tolerance.
   Component bond differs by 6275.237896771434 kcal/mol...
   Component angle differs by 83044.3734426096 kcal/mol...
   Component nb differs by 4.702037253546842 kcal/mol...
   Component torsion differs by 4624.92845818311 kcal/mol...
Molecule 2891 has energy difference of 122765.21821572045 kcal/mol; out of tolerance.
   Component bond differs by 6498.263943208967 kcal/mol...
   Component angle differs by 109559.0161251274 kcal/mol...
   Component nb differs by 20.522885033810226 kcal/mol...
   Component torsion differs by 6728.461032417886 kcal/mol...
Molecule 2892 has energy difference of 161193.36754259566 kcal/mol; out of tolerance.
   Component bond differs by 9817.044390500825 kcal/mol...
   Component angle differs by 148462.13704973258 kcal/mol...
   Component nb differs by 230.6659566720221 kcal/mol...
   Component torsion differs by 3144.8520590342814 kcal/mol...
Molecule 2895 has energy difference of 31820.10759098183 kcal/mol; out of tolerance.
   Component bond differs by 2780.5213830224397 kcal/mol...
   Component angle differs by 27821.40232771602 kcal/mol...
   Component torsion differs by 1219.7224180385713 kcal/mol...
Molecule 2896 has energy difference of 119301.64471523826 kcal/mol; out of tolerance.
   Component bond differs by 8296.98673323288 kcal/mol...
   Component angle differs by 104077.17715469863 kcal/mol...
   Component nb differs by 5.803716883928981 kcal/mol...
   Component torsion differs by 6933.284544190699 kcal/mol...
Molecule 2897 has energy difference of 127117.36105233611 kcal/mol; out of tolerance.
   Component bond differs by 7853.249793439576 kcal/mol...
   Component angle differs by 118361.47550599679 kcal/mol...
   Component nb differs by 65.45472606966803 kcal/mol...
   Component torsion differs by 968.0904789694368 kcal/mol...
Molecule 2898 has energy difference of 93427.47343854963 kcal/mol; out of tolerance.
   Component bond differs by 5085.019368269667 kcal/mol...
   Component angle differs by 85109.38213265425 kcal/mol...
   Component nb differs by 10.316579822477207 kcal/mol...
   Component torsion differs by 3243.3885174481916 kcal/mol...
Molecule 2899 has energy difference of 173182.23610620503 kcal/mol; out of tolerance.
   Component bond differs by 10629.218432857973 kcal/mol...
   Component angle differs by 155113.31876652295 kcal/mol...
   Component nb differs by 29.177307947191238 kcal/mol...
   Component torsion differs by 7468.876214771323 kcal/mol...
Molecule 2900 has energy difference of 53584.047446561184 kcal/mol; out of tolerance.
   Component bond differs by 4319.701069031289 kcal/mol...
   Component angle differs by 45372.87012694384 kcal/mol...
   Component nb differs by 8.465998048287595 kcal/mol...
   Component torsion differs by 3899.942248634336 kcal/mol...
Molecule 2901 has energy difference of 73723.37546304135 kcal/mol; out of tolerance.
   Component bond differs by 4434.422883704276 kcal/mol...
   Component angle differs by 66088.1812802496 kcal/mol...
   Component torsion differs by 3199.964848652689 kcal/mol...
Molecule 2902 has energy difference of 109721.5758122845 kcal/mol; out of tolerance.
   Component bond differs by 4024.6306194188733 kcal/mol...
   Component angle differs by 105793.76212730602 kcal/mol...
   Component nb differs by 185.41864107945884 kcal/mol...
   Component torsion differs by 88.60170663906065 kcal/mol...
Molecule 2904 has energy difference of 69713.94955840318 kcal/mol; out of tolerance.
   Component bond differs by 3461.1330436620774 kcal/mol...
   Component angle differs by 64650.149950921725 kcal/mol...
   Component nb differs by 40.83085035491155 kcal/mol...
   Component torsion differs by 1643.4974141742935 kcal/mol...
Molecule 2905 has energy difference of 175232.80974392293 kcal/mol; out of tolerance.
   Component bond differs by 10866.281134573777 kcal/mol...
   Component angle differs by 161778.99776466985 kcal/mol...
   Component nb differs by 13.022804338195408 kcal/mol...
   Component torsion differs by 2600.5536490175114 kcal/mol...
Molecule 2911 has energy difference of 107634.03810115864 kcal/mol; out of tolerance.
   Component bond differs by 5603.954420324721 kcal/mol...
   Component angle differs by 101482.46457823241 kcal/mol...
   Component nb differs by 251.55109832904924 kcal/mol...
   Component torsion differs by 799.1702009305635 kcal/mol...
Molecule 2912 has energy difference of 126850.57966049397 kcal/mol; out of tolerance.
   Component bond differs by 9085.043192116318 kcal/mol...
   Component angle differs by 111826.94613902611 kcal/mol...
   Component nb differs by 30.88752802131453 kcal/mol...
   Component torsion differs by 5969.477857372834 kcal/mol...
Molecule 2919 has energy difference of 86970.99733029802 kcal/mol; out of tolerance.
   Component bond differs by 5322.1036267476275 kcal/mol...
   Component angle differs by 79111.19449354016 kcal/mol...
   Component nb differs by 5.770284590309242 kcal/mol...
   Component torsion differs by 2543.4694946005525 kcal/mol...
Molecule 2920 has energy difference of 118049.06540270319 kcal/mol; out of tolerance.
   Component bond differs by 8462.663427025353 kcal/mol...
   Component angle differs by 106558.90872100844 kcal/mol...
   Component nb differs by 116.3691334443652 kcal/mol...
   Component torsion differs by 3143.862388113747 kcal/mol...
Molecule 2922 has energy difference of 106767.3854777174 kcal/mol; out of tolerance.
   Component bond differs by 6816.493903541975 kcal/mol...
   Component angle differs by 96036.4784628301 kcal/mol...
   Component nb differs by 7.69374607936908 kcal/mol...
   Component torsion differs by 3922.1068574246856 kcal/mol...
Molecule 2926 has energy difference of 76197.75141792723 kcal/mol; out of tolerance.
   Component bond differs by 5441.874803711807 kcal/mol...
   Component angle differs by 66922.8282369044 kcal/mol...
   Component torsion differs by 3831.4727190859226 kcal/mol...
Molecule 2927 has energy difference of 116019.02367191108 kcal/mol; out of tolerance.
   Component bond differs by 6264.407509501627 kcal/mol...
   Component angle differs by 109568.99268651572 kcal/mol...
   Component nb differs by 27.90751544463962 kcal/mol...
   Component torsion differs by 213.53099133837458 kcal/mol...
Molecule 2930 has energy difference of 40139.1153607531 kcal/mol; out of tolerance.
   Component bond differs by 3329.0435736130125 kcal/mol...
   Component angle differs by 35310.44503983461 kcal/mol...
   Component torsion differs by 1499.9703724582414 kcal/mol...
Molecule 2931 has energy difference of 129273.32622846044 kcal/mol; out of tolerance.
   Component bond differs by 6840.232387099022 kcal/mol...
   Component angle differs by 118395.26971202828 kcal/mol...
   Component nb differs by 18.565417390447017 kcal/mol...
   Component torsion differs by 4056.389546723602 kcal/mol...
Molecule 2933 has energy difference of 190109.14469657055 kcal/mol; out of tolerance.
   Component bond differs by 11136.059162926358 kcal/mol...
   Component angle differs by 175526.19457714885 kcal/mol...
   Component nb differs by 33.15008566775859 kcal/mol...
   Component torsion differs by 3480.041042163106 kcal/mol...
Molecule 2935 has energy difference of 106699.5604776207 kcal/mol; out of tolerance.
   Component bond differs by 7313.670100641251 kcal/mol...
   Component angle differs by 96614.04607689402 kcal/mol...
   Component nb differs by 6.8499776045701655 kcal/mol...
   Component torsion differs by 2778.6942776899955 kcal/mol...
Molecule 2938 has energy difference of 61465.49660591211 kcal/mol; out of tolerance.
   Component bond differs by 4137.312438869835 kcal/mol...
   Component angle differs by 55001.16032212735 kcal/mol...
   Component torsion differs by 2330.6453940986466 kcal/mol...
Molecule 2941 has energy difference of 118429.96668008357 kcal/mol; out of tolerance.
   Component bond differs by 10163.365729329114 kcal/mol...
   Component angle differs by 102675.09013674296 kcal/mol...
   Component nb differs by 56.91332557583344 kcal/mol...
   Component torsion differs by 5648.424139587312 kcal/mol...
Molecule 2947 has energy difference of 76249.57407127135 kcal/mol; out of tolerance.
   Component bond differs by 4861.810498847395 kcal/mol...
   Component angle differs by 69846.5938035009 kcal/mol...
   Component nb differs by 9.898113562389852 kcal/mol...
   Component torsion differs by 1551.067882485437 kcal/mol...
Molecule 2948 has energy difference of 83626.86027111155 kcal/mol; out of tolerance.
   Component bond differs by 5030.871468818071 kcal/mol...
   Component angle differs by 75477.6992066701 kcal/mol...
   Component torsion differs by 3121.6945693410457 kcal/mol...
Molecule 2949 has energy difference of 77864.48996371492 kcal/mol; out of tolerance.
   Component bond differs by 5416.351233447537 kcal/mol...
   Component angle differs by 68207.98810459729 kcal/mol...
   Component torsion differs by 4243.411433211525 kcal/mol...
Molecule 2950 has energy difference of 58385.704705117394 kcal/mol; out of tolerance.
   Component bond differs by 4205.875467367592 kcal/mol...
   Component angle differs by 51575.46212651927 kcal/mol...
   Component nb differs by 15.321456171594553 kcal/mol...
   Component torsion differs by 2619.688567402136 kcal/mol...
Molecule 2951 has energy difference of 127920.8223423734 kcal/mol; out of tolerance.
   Component bond differs by 7749.2875639694685 kcal/mol...
   Component angle differs by 114009.31304372028 kcal/mol...
   Component nb differs by 6.363254416721372 kcal/mol...
   Component torsion differs by 6168.584989100384 kcal/mol...
Molecule 2955 has energy difference of 48976.53821657833 kcal/mol; out of tolerance.
   Component bond differs by 3388.9550405232085 kcal/mol...
   Component angle differs by 43015.89630393637 kcal/mol...
   Component nb differs by 26.28308849775324 kcal/mol...
   Component torsion differs by 2597.9699606165095 kcal/mol...
Molecule 2957 has energy difference of 160270.33873845421 kcal/mol; out of tolerance.
   Component bond differs by 10224.393457526876 kcal/mol...
   Component angle differs by 147089.77417366614 kcal/mol...
   Component nb differs by 24.03640508956428 kcal/mol...
   Component torsion differs by 2980.2075123507316 kcal/mol...
Molecule 2958 has energy difference of 169188.5541009068 kcal/mol; out of tolerance.
   Component bond differs by 9553.171039443276 kcal/mol...
   Component angle differs by 158660.66334981687 kcal/mol...
   Component nb differs by 45.14114803328256 kcal/mol...
   Component torsion differs by 1019.8608596799211 kcal/mol...
Molecule 2960 has energy difference of 147945.50357277616 kcal/mol; out of tolerance.
   Component bond differs by 8610.006630757867 kcal/mol...
   Component angle differs by 135362.73708172367 kcal/mol...
   Component nb differs by 12.374800473589852 kcal/mol...
   Component torsion differs by 3985.134660768199 kcal/mol...
Molecule 2961 has energy difference of 119547.70460236674 kcal/mol; out of tolerance.
   Component bond differs by 7858.30174905641 kcal/mol...
   Component angle differs by 106860.50512502514 kcal/mol...
   Component torsion differs by 4832.1760522557215 kcal/mol...
Molecule 2963 has energy difference of 84230.80417012556 kcal/mol; out of tolerance.
   Component bond differs by 5072.032512526762 kcal/mol...
   Component angle differs by 75476.23911489971 kcal/mol...
   Component nb differs by 5.446439020314359 kcal/mol...
   Component torsion differs by 3687.9789817193882 kcal/mol...
Molecule 2965 has energy difference of 123819.73119167771 kcal/mol; out of tolerance.
   Component bond differs by 7227.267862961619 kcal/mol...
   Component angle differs by 112580.69178801072 kcal/mol...
   Component nb differs by 5.942136434465472 kcal/mol...
   Component torsion differs by 4017.7136771398323 kcal/mol...
Molecule 2966 has energy difference of 141203.63703255475 kcal/mol; out of tolerance.
   Component bond differs by 7252.1119106125625 kcal/mol...
   Component angle differs by 130811.35869859708 kcal/mol...
   Component nb differs by 51.09296934953564 kcal/mol...
   Component torsion differs by 3191.259392694638 kcal/mol...
Molecule 2971 has energy difference of 48433.15294017596 kcal/mol; out of tolerance.
   Component bond differs by 3273.201247582991 kcal/mol...
   Component angle differs by 43466.300224470535 kcal/mol...
   Component nb differs by 6.27106657746551 kcal/mol...
   Component torsion differs by 1699.9225346998956 kcal/mol...
Molecule 2973 has energy difference of 86597.34571492257 kcal/mol; out of tolerance.
   Component bond differs by 7180.715029096624 kcal/mol...
   Component angle differs by 74213.7883284469 kcal/mol...
   Component torsion differs by 5204.4218157855275 kcal/mol...
Molecule 2974 has energy difference of 135768.15563070303 kcal/mol; out of tolerance.
   Component bond differs by 8875.517487377621 kcal/mol...
   Component angle differs by 123672.1452822075 kcal/mol...
   Component nb differs by 40.19980439403965 kcal/mol...
   Component torsion differs by 3260.69266551194 kcal/mol...
Molecule 2976 has energy difference of 119133.8513398137 kcal/mol; out of tolerance.
   Component bond differs by 8300.309093048494 kcal/mol...
   Component angle differs by 107075.58467173416 kcal/mol...
   Component nb differs by 9.877750441551635 kcal/mol...
   Component torsion differs by 3767.8353254725944 kcal/mol...
Molecule 2979 has energy difference of 83456.45882492917 kcal/mol; out of tolerance.
   Component bond differs by 4418.318880125817 kcal/mol...
   Component angle differs by 78225.5494137727 kcal/mol...
   Component nb differs by 7.058548346722082 kcal/mol...
   Component torsion differs by 819.649079377387 kcal/mol...
Molecule 2980 has energy difference of 99746.83756880702 kcal/mol; out of tolerance.
   Component bond differs by 5460.272670204315 kcal/mol...
   Component angle differs by 89890.92325871027 kcal/mol...
   Component nb differs by 17.274056720785712 kcal/mol...
   Component torsion differs by 4412.915696613236 kcal/mol...
Molecule 2982 has energy difference of 133320.86086732536 kcal/mol; out of tolerance.
   Component bond differs by 8062.408732988744 kcal/mol...
   Component angle differs by 123667.7363389199 kcal/mol...
   Component nb differs by 17.87700121624547 kcal/mol...
   Component torsion differs by 1608.592796632958 kcal/mol...
Molecule 2983 has energy difference of 92132.8235122739 kcal/mol; out of tolerance.
   Component bond differs by 4599.237443083875 kcal/mol...
   Component angle differs by 83347.84827628027 kcal/mol...
   Component nb differs by 11.193039194904342 kcal/mol...
   Component torsion differs by 4196.930832104666 kcal/mol...
Molecule 2984 has energy difference of 88805.23535945981 kcal/mol; out of tolerance.
   Component bond differs by 6188.6368165911235 kcal/mol...
   Component angle differs by 79024.4596693141 kcal/mol...
   Component torsion differs by 3593.2575941131986 kcal/mol...
Molecule 2986 has energy difference of 61307.805353036754 kcal/mol; out of tolerance.
   Component bond differs by 3885.3310507089986 kcal/mol...
   Component angle differs by 53828.278000482525 kcal/mol...
   Component nb differs by 5.7543367891259 kcal/mol...
   Component torsion differs by 3599.9506386343537 kcal/mol...
Molecule 2987 has energy difference of 176589.0717428972 kcal/mol; out of tolerance.
   Component bond differs by 11043.02359019549 kcal/mol...
   Component angle differs by 158289.23426719464 kcal/mol...
   Component nb differs by 32.30564228409662 kcal/mol...
   Component torsion differs by 7289.119527791208 kcal/mol...
Molecule 2988 has energy difference of 74268.72365187491 kcal/mol; out of tolerance.
   Component bond differs by 4240.244025276332 kcal/mol...
   Component angle differs by 67040.74295559127 kcal/mol...
   Component torsion differs by 2989.3899664637725 kcal/mol...
Molecule 2989 has energy difference of 72917.82109751465 kcal/mol; out of tolerance.
   Component bond differs by 5090.403844146395 kcal/mol...
   Component angle differs by 64914.920948788655 kcal/mol...
   Component torsion differs by 2913.471332176127 kcal/mol...
Molecule 2991 has energy difference of 89855.90977419597 kcal/mol; out of tolerance.
   Component bond differs by 5524.15979118044 kcal/mol...
   Component angle differs by 82442.76210027462 kcal/mol...
   Component torsion differs by 1886.950343438903 kcal/mol...
Molecule 2992 has energy difference of 84912.7913299776 kcal/mol; out of tolerance.
   Component bond differs by 4841.617667510811 kcal/mol...
   Component angle differs by 76254.81015028164 kcal/mol...
   Component nb differs by 5.316522183168189 kcal/mol...
   Component torsion differs by 3821.6800343683076 kcal/mol...
Molecule 2994 has energy difference of 133320.36507385908 kcal/mol; out of tolerance.
   Component bond differs by 7698.933814480014 kcal/mol...
   Component angle differs by 122488.85311456234 kcal/mol...
   Component nb differs by 22.27516666871057 kcal/mol...
   Component torsion differs by 3154.853311485412 kcal/mol...
Molecule 2997 has energy difference of 107804.53665264815 kcal/mol; out of tolerance.
   Component bond differs by 7459.465563309873 kcal/mol...
   Component angle differs by 97690.36510823673 kcal/mol...
   Component nb differs by 20.032398937245112 kcal/mol...
   Component torsion differs by 2674.7383800388225 kcal/mol...
Molecule 2999 has energy difference of 111807.3354828527 kcal/mol; out of tolerance.
   Component bond differs by 7134.011243046485 kcal/mol...
   Component angle differs by 100543.76071830383 kcal/mol...
   Component nb differs by 18.83205941745078 kcal/mol...
   Component torsion differs by 4148.395580919804 kcal/mol...
Molecule 3000 has energy difference of 79880.93128514111 kcal/mol; out of tolerance.
   Component bond differs by 4662.657336506858 kcal/mol...
   Component angle differs by 73397.37827999632 kcal/mol...
   Component nb differs by 7.414675349887155 kcal/mol...
   Component torsion differs by 1828.310343987822 kcal/mol...
Molecule 3001 has energy difference of 175592.4432431903 kcal/mol; out of tolerance.
   Component bond differs by 9471.36806197698 kcal/mol...
   Component angle differs by 162097.7859066845 kcal/mol...
   Component nb differs by 14.483125515784563 kcal/mol...
   Component torsion differs by 4037.77240004458 kcal/mol...
Molecule 3005 has energy difference of 132487.18693567335 kcal/mol; out of tolerance.
   Component bond differs by 6682.22780250869 kcal/mol...
   Component angle differs by 123986.3707741484 kcal/mol...
   Component nb differs by 34.96555636806295 kcal/mol...
   Component torsion differs by 1853.5539153843056 kcal/mol...
Molecule 3007 has energy difference of 84791.00878976718 kcal/mol; out of tolerance.
   Component bond differs by 5390.552676894507 kcal/mol...
   Component angle differs by 76202.12092128934 kcal/mol...
   Component nb differs by 6.4884242611280705 kcal/mol...
   Component torsion differs by 3204.8236158444524 kcal/mol...
Molecule 3008 has energy difference of 63331.94799771115 kcal/mol; out of tolerance.
   Component bond differs by 4561.323124396517 kcal/mol...
   Component angle differs by 57154.260358686435 kcal/mol...
   Component torsion differs by 1619.6437080536207 kcal/mol...
Molecule 3013 has energy difference of 173201.00896137068 kcal/mol; out of tolerance.
   Component bond differs by 10531.767946502594 kcal/mol...
   Component angle differs by 161410.6458613379 kcal/mol...
   Component nb differs by 25.711504538845997 kcal/mol...
   Component torsion differs by 1284.3066580690356 kcal/mol...
Molecule 3014 has energy difference of 76351.08335259533 kcal/mol; out of tolerance.
   Component bond differs by 6252.609004089927 kcal/mol...
   Component angle differs by 68215.06157926582 kcal/mol...
   Component nb differs by 106.24891901121644 kcal/mol...
   Component torsion differs by 1989.6616882507967 kcal/mol...
Molecule 3018 has energy difference of 64886.88706815918 kcal/mol; out of tolerance.
   Component bond differs by 4433.829755569808 kcal/mol...
   Component angle differs by 59125.16451331331 kcal/mol...
   Component nb differs by 8.368324874318873 kcal/mol...
   Component torsion differs by 1336.2611241503787 kcal/mol...
Molecule 3020 has energy difference of 96523.85379197322 kcal/mol; out of tolerance.
   Component bond differs by 5861.417105809644 kcal/mol...
   Component angle differs by 89864.09217882247 kcal/mol...
   Component nb differs by 7.684683324992493 kcal/mol...
   Component torsion differs by 806.0291906661126 kcal/mol...
Molecule 3023 has energy difference of 41811.51507385148 kcal/mol; out of tolerance.
   Component bond differs by 3243.3366481763146 kcal/mol...
   Component angle differs by 36907.242143335076 kcal/mol...
   Component torsion differs by 1660.5772990663324 kcal/mol...
Molecule 3024 has energy difference of 92111.04470230122 kcal/mol; out of tolerance.
   Component bond differs by 4072.8370920494654 kcal/mol...
   Component angle differs by 87384.15035750823 kcal/mol...
   Component nb differs by 8.504526713538512 kcal/mol...
   Component torsion differs by 662.5617794570802 kcal/mol...
Molecule 3025 has energy difference of 94733.09097236046 kcal/mol; out of tolerance.
   Component bond differs by 6719.425324574914 kcal/mol...
   Component angle differs by 82651.96104868397 kcal/mol...
   Component nb differs by 47.954294361792975 kcal/mol...
   Component torsion differs by 5409.658893463361 kcal/mol...
Molecule 3026 has energy difference of 121553.83848378666 kcal/mol; out of tolerance.
   Component bond differs by 6711.509970221174 kcal/mol...
   Component angle differs by 111736.89556580136 kcal/mol...
   Component nb differs by 11.024484929455268 kcal/mol...
   Component torsion differs by 3116.4574326935794 kcal/mol...
Molecule 3030 has energy difference of 203168.6778450425 kcal/mol; out of tolerance.
   Component bond differs by 10630.751522776807 kcal/mol...
   Component angle differs by 188070.43342879834 kcal/mol...
   Component nb differs by 37.1730113698091 kcal/mol...
   Component torsion differs by 4504.665904837165 kcal/mol...
Molecule 3031 has energy difference of 150453.4616097618 kcal/mol; out of tolerance.
   Component bond differs by 10684.865126523524 kcal/mol...
   Component angle differs by 133494.70157175948 kcal/mol...
   Component nb differs by 30.38178805468887 kcal/mol...
   Component torsion differs by 6304.2766995334805 kcal/mol...
Molecule 3034 has energy difference of 102960.62837709532 kcal/mol; out of tolerance.
   Component bond differs by 5789.447714204878 kcal/mol...
   Component angle differs by 93119.3057217256 kcal/mol...
   Component nb differs by 20.55041881061471 kcal/mol...
   Component torsion differs by 4072.425359975479 kcal/mol...
Molecule 3035 has energy difference of 136768.3781175458 kcal/mol; out of tolerance.
   Component bond differs by 7831.284133997682 kcal/mol...
   Component angle differs by 125668.99287213158 kcal/mol...
   Component nb differs by 9.372353550519968 kcal/mol...
   Component torsion differs by 3277.4734649670504 kcal/mol...
Molecule 3039 has energy difference of 101195.99973448912 kcal/mol; out of tolerance.
   Component bond differs by 6090.174803412689 kcal/mol...
   Component angle differs by 89912.31790459403 kcal/mol...
   Component nb differs by 19.385120375715466 kcal/mol...
   Component torsion differs by 5212.892146858117 kcal/mol...
Molecule 3043 has energy difference of 97283.70850985203 kcal/mol; out of tolerance.
   Component bond differs by 6446.718677673867 kcal/mol...
   Component angle differs by 85499.04100758515 kcal/mol...
   Component torsion differs by 5335.495953746604 kcal/mol...
Molecule 3047 has energy difference of 78843.86160658307 kcal/mol; out of tolerance.
   Component bond differs by 4219.995316516484 kcal/mol...
   Component angle differs by 74546.51912307665 kcal/mol...
   Component nb differs by 6.743141343764608 kcal/mol...
   Component torsion differs by 84.09030833371247 kcal/mol...
Molecule 3048 has energy difference of 42855.00997335582 kcal/mol; out of tolerance.
   Component bond differs by 2945.1751148401454 kcal/mol...
   Component angle differs by 38410.10549221682 kcal/mol...
   Component torsion differs by 1499.9893712967105 kcal/mol...
Molecule 3049 has energy difference of 108074.44908103005 kcal/mol; out of tolerance.
   Component bond differs by 5104.672694607324 kcal/mol...
   Component angle differs by 102558.31460034243 kcal/mol...
   Component nb differs by 12.343543262796581 kcal/mol...
   Component torsion differs by 423.80532934308195 kcal/mol...
Molecule 3051 has energy difference of 107555.855213469 kcal/mol; out of tolerance.
   Component bond differs by 4223.747534579436 kcal/mol...
   Component angle differs by 103298.70447393268 kcal/mol...
   Component nb differs by 10.685420707481665 kcal/mol...
   Component torsion differs by 44.08862566435679 kcal/mol...
Molecule 3054 has energy difference of 140797.01084707188 kcal/mol; out of tolerance.
   Component bond differs by 9322.053330803847 kcal/mol...
   Component angle differs by 124145.87480491125 kcal/mol...
   Component nb differs by 5.269660137918882 kcal/mol...
   Component torsion differs by 7334.352371494699 kcal/mol...
Molecule 3055 has energy difference of 83487.2156649148 kcal/mol; out of tolerance.
   Component bond differs by 4329.613835604076 kcal/mol...
   Component angle differs by 76143.88278376461 kcal/mol...
   Component nb differs by 5.540064942079953 kcal/mol...
   Component torsion differs by 3019.259110488208 kcal/mol...
Molecule 3057 has energy difference of 132028.41568249185 kcal/mol; out of tolerance.
   Component bond differs by 7814.250891974758 kcal/mol...
   Component angle differs by 119169.71867331343 kcal/mol...
   Component nb differs by 4.591312743435424 kcal/mol...
   Component torsion differs by 5049.037429947114 kcal/mol...
Molecule 3058 has energy difference of 158217.27732278095 kcal/mol; out of tolerance.
   Component bond differs by 9144.212412979696 kcal/mol...
   Component angle differs by 145891.89679569742 kcal/mol...
   Component nb differs by 147.384722416133 kcal/mol...
   Component torsion differs by 3328.5528365200075 kcal/mol...
Molecule 3060 has energy difference of 150841.57475584222 kcal/mol; out of tolerance.
   Component bond differs by 7442.35828176132 kcal/mol...
   Component angle differs by 142567.46855215254 kcal/mol...
   Component nb differs by 16.917921353244306 kcal/mol...
   Component torsion differs by 848.6658432815562 kcal/mol...
Molecule 3061 has energy difference of 175576.29635701966 kcal/mol; out of tolerance.
   Component bond differs by 10827.02903595048 kcal/mol...
   Component angle differs by 159231.56921847558 kcal/mol...
   Component nb differs by 16.4656101217002 kcal/mol...
   Component torsion differs by 5534.163712715307 kcal/mol...
Molecule 3062 has energy difference of 57648.32349185795 kcal/mol; out of tolerance.
   Component bond differs by 3741.5767639069813 kcal/mol...
   Component angle differs by 51311.695537378495 kcal/mol...
   Component nb differs by 4.948830513623876 kcal/mol...
   Component torsion differs by 2600.000021086101 kcal/mol...
Molecule 3067 has energy difference of 133204.05837644427 kcal/mol; out of tolerance.
   Component bond differs by 8760.658279481157 kcal/mol...
   Component angle differs by 118521.4465282768 kcal/mol...
   Component nb differs by 18.255943782697866 kcal/mol...
   Component torsion differs by 5940.209512468996 kcal/mol...
Molecule 3068 has energy difference of 52804.53214484522 kcal/mol; out of tolerance.
   Component bond differs by 3431.9882427511866 kcal/mol...
   Component angle differs by 45389.52929176759 kcal/mol...
   Component nb differs by 4.972347989021284 kcal/mol...
   Component torsion differs by 3987.9869583154664 kcal/mol...
Molecule 3070 has energy difference of 42671.26182433548 kcal/mol; out of tolerance.
   Component bond differs by 2835.1602155793375 kcal/mol...
   Component angle differs by 36253.22158325693 kcal/mol...
   Component nb differs by 5.0724300664212745 kcal/mol...
   Component torsion differs by 3587.9524555656412 kcal/mol...
Molecule 3071 has energy difference of 154511.20237383145 kcal/mol; out of tolerance.
   Component bond differs by 10144.305722443798 kcal/mol...
   Component angle differs by 141337.9098631656 kcal/mol...
   Component nb differs by 21.266060460399764 kcal/mol...
   Component torsion differs by 3050.252848682449 kcal/mol...
Molecule 3072 has energy difference of 61622.94928546685 kcal/mol; out of tolerance.
   Component bond differs by 3679.0688499879516 kcal/mol...
   Component angle differs by 57212.613437729306 kcal/mol...
   Component torsion differs by 734.618994567114 kcal/mol...
Molecule 3073 has energy difference of 164900.24802657176 kcal/mol; out of tolerance.
   Component bond differs by 9729.555871675833 kcal/mol...
   Component angle differs by 148744.18742298224 kcal/mol...
   Component nb differs by 25.255707513322555 kcal/mol...
   Component torsion differs by 6451.760439427002 kcal/mol...
Molecule 3076 has energy difference of 115244.53602661195 kcal/mol; out of tolerance.
   Component bond differs by 7827.677264721768 kcal/mol...
   Component angle differs by 101706.45833523534 kcal/mol...
   Component torsion differs by 5708.193182942044 kcal/mol...
Molecule 3078 has energy difference of 136176.47244992614 kcal/mol; out of tolerance.
   Component bond differs by 7724.483394177096 kcal/mol...
   Component angle differs by 127119.33197024578 kcal/mol...
   Component nb differs by 33.85125618573046 kcal/mol...
   Component torsion differs by 1366.508341689021 kcal/mol...
Molecule 3080 has energy difference of 141671.05648923316 kcal/mol; out of tolerance.
   Component bond differs by 9923.50802475525 kcal/mol...
   Component angle differs by 126513.7262746275 kcal/mol...
   Component nb differs by 37.432972511623795 kcal/mol...
   Component torsion differs by 5271.255162362019 kcal/mol...
Molecule 3082 has energy difference of 105411.10578601588 kcal/mol; out of tolerance.
   Component bond differs by 5812.142263829981 kcal/mol...
   Component angle differs by 96414.50272352195 kcal/mol...
   Component nb differs by 15.49698694709895 kcal/mol...
   Component torsion differs by 3199.9577856110245 kcal/mol...
Molecule 3083 has energy difference of 156404.48172283842 kcal/mol; out of tolerance.
   Component bond differs by 8757.22460024256 kcal/mol...
   Component angle differs by 144383.18485882637 kcal/mol...
   Component nb differs by 8.558898063295057 kcal/mol...
   Component torsion differs by 3272.631161832746 kcal/mol...
Molecule 3084 has energy difference of 121822.31926687827 kcal/mol; out of tolerance.
   Component bond differs by 8286.64095262861 kcal/mol...
   Component angle differs by 108109.11257450902 kcal/mol...
   Component nb differs by 37.507449961165456 kcal/mol...
   Component torsion differs by 5464.073189701809 kcal/mol...
Molecule 3085 has energy difference of 136112.87483133626 kcal/mol; out of tolerance.
   Component bond differs by 8432.163374843947 kcal/mol...
   Component angle differs by 122448.92702858624 kcal/mol...
   Component nb differs by 51.12085179479858 kcal/mol...
   Component torsion differs by 5282.90527970085 kcal/mol...
Molecule 3089 has energy difference of 77456.17289519087 kcal/mol; out of tolerance.
   Component bond differs by 5239.978274303935 kcal/mol...
   Component angle differs by 67506.29148315877 kcal/mol...
   Component nb differs by 10.116654121700666 kcal/mol...
   Component torsion differs by 4720.019791849884 kcal/mol...
Molecule 3090 has energy difference of 95446.98148568584 kcal/mol; out of tolerance.
   Component bond differs by 6031.353986562872 kcal/mol...
   Component angle differs by 84585.023929146 kcal/mol...
   Component nb differs by 10.404177300001352 kcal/mol...
   Component torsion differs by 4841.00774727697 kcal/mol...
Molecule 3091 has energy difference of 118237.03383056974 kcal/mol; out of tolerance.
   Component bond differs by 6119.37839550894 kcal/mol...
   Component angle differs by 111117.74090040881 kcal/mol...
   Component nb differs by 10.016366702579898 kcal/mol...
   Component torsion differs by 1009.9309013545768 kcal/mol...
Molecule 3093 has energy difference of 108656.38378083483 kcal/mol; out of tolerance.
   Component bond differs by 5535.771028163885 kcal/mol...
   Component angle differs by 103035.2713811359 kcal/mol...
   Component nb differs by 11.72702040207079 kcal/mol...
   Component torsion differs by 97.0683919371212 kcal/mol...
Molecule 3094 has energy difference of 162347.69516431045 kcal/mol; out of tolerance.
   Component bond differs by 8265.2856356784 kcal/mol...
   Component angle differs by 148886.5584582073 kcal/mol...
   Component nb differs by 20.57384153470084 kcal/mol...
   Component torsion differs by 5216.424911959491 kcal/mol...
Molecule 3097 has energy difference of 75117.88026303415 kcal/mol; out of tolerance.
   Component bond differs by 4717.925736841103 kcal/mol...
   Component angle differs by 67348.5946209768 kcal/mol...
   Component nb differs by 135.68846453801265 kcal/mol...
   Component torsion differs by 3187.048369754263 kcal/mol...
Molecule 3100 has energy difference of 148597.8195503831 kcal/mol; out of tolerance.
   Component bond differs by 9019.802522202186 kcal/mol...
   Component angle differs by 135836.48885217033 kcal/mol...
   Component nb differs by 7.362443448989167 kcal/mol...
   Component torsion differs by 3748.890619459604 kcal/mol...
Molecule 3101 has energy difference of 130545.21227777698 kcal/mol; out of tolerance.
   Component bond differs by 7623.2480373981925 kcal/mol...
   Component angle differs by 118636.82228361472 kcal/mol...
   Component nb differs by 13.622981139640016 kcal/mol...
   Component torsion differs by 4298.764937903716 kcal/mol...
Molecule 3102 has energy difference of 64104.72578337981 kcal/mol; out of tolerance.
   Component bond differs by 3777.923545727518 kcal/mol...
   Component angle differs by 60335.383412929135 kcal/mol...
   Component nb differs by 16.981020786273135 kcal/mol...
   Component torsion differs by 8.399845509424967 kcal/mol...
Molecule 3104 has energy difference of 76600.95664265926 kcal/mol; out of tolerance.
   Component bond differs by 4353.919787579844 kcal/mol...
   Component angle differs by 68864.26983058566 kcal/mol...
   Component nb differs by 14.293079501080141 kcal/mol...
   Component torsion differs by 3397.060103994842 kcal/mol...
Molecule 3106 has energy difference of 83855.7410337814 kcal/mol; out of tolerance.
   Component bond differs by 5681.413893587031 kcal/mol...
   Component angle differs by 74716.2598500382 kcal/mol...
   Component nb differs by 4.697067757347663 kcal/mol...
   Component torsion differs by 3462.764357913512 kcal/mol...
Molecule 3108 has energy difference of 64002.60094912035 kcal/mol; out of tolerance.
   Component bond differs by 3411.55218994112 kcal/mol...
   Component angle differs by 58532.40930603479 kcal/mol...
   Component torsion differs by 2061.9098096459593 kcal/mol...
Molecule 3111 has energy difference of 84221.12145970087 kcal/mol; out of tolerance.
   Component bond differs by 4606.787207853572 kcal/mol...
   Component angle differs by 76655.64855626055 kcal/mol...
   Component nb differs by 5.129760390577419 kcal/mol...
   Component torsion differs by 2963.815455977336 kcal/mol...
Molecule 3115 has energy difference of 32978.074487786056 kcal/mol; out of tolerance.
   Component bond differs by 2655.264996435455 kcal/mol...
   Component angle differs by 28849.94474754979 kcal/mol...
   Component torsion differs by 1472.5521479464082 kcal/mol...
Molecule 3116 has energy difference of 66946.43917788923 kcal/mol; out of tolerance.
   Component bond differs by 4769.734891632991 kcal/mol...
   Component angle differs by 58054.02467158028 kcal/mol...
   Component torsion differs by 4121.670407651003 kcal/mol...
Molecule 3117 has energy difference of 66945.69648417209 kcal/mol; out of tolerance.
   Component bond differs by 4043.0885139993347 kcal/mol...
   Component angle differs by 61195.84460418247 kcal/mol...
   Component torsion differs by 1706.1137752658517 kcal/mol...
Molecule 3119 has energy difference of 57222.16610443782 kcal/mol; out of tolerance.
   Component bond differs by 3414.6270043655913 kcal/mol...
   Component angle differs by 50612.91808299569 kcal/mol...
   Component nb differs by 5.363035976594706 kcal/mol...
   Component torsion differs by 3199.984053053129 kcal/mol...
Molecule 3121 has energy difference of 105978.82002767602 kcal/mol; out of tolerance.
   Component bond differs by 5055.0494442855925 kcal/mol...
   Component angle differs by 100858.96291806643 kcal/mol...
   Component nb differs by 12.978530856243115 kcal/mol...
   Component torsion differs by 77.78619618024041 kcal/mol...
Molecule 3122 has energy difference of 130894.07862873931 kcal/mol; out of tolerance.
   Component bond differs by 7791.758354380392 kcal/mol...
   Component angle differs by 120514.97051517098 kcal/mol...
   Component nb differs by 30.764901651841086 kcal/mol...
   Component torsion differs by 2618.11466083981 kcal/mol...
Molecule 3127 has energy difference of 156241.90253614713 kcal/mol; out of tolerance.
   Component bond differs by 9750.965768738926 kcal/mol...
   Component angle differs by 140044.62659652022 kcal/mol...
   Component nb differs by 14.840745072142054 kcal/mol...
   Component torsion differs by 6461.150915960143 kcal/mol...
Molecule 3130 has energy difference of 92728.1023108531 kcal/mol; out of tolerance.
   Component bond differs by 6070.064109944642 kcal/mol...
   Component angle differs by 81024.23417658261 kcal/mol...
   Component nb differs by 7.880861955877038 kcal/mol...
   Component torsion differs by 5641.68488628172 kcal/mol...
Molecule 3131 has energy difference of 134210.39572332829 kcal/mol; out of tolerance.
   Component bond differs by 7107.585938759088 kcal/mol...
   Component angle differs by 123139.98604197623 kcal/mol...
   Component nb differs by 8.405255166192866 kcal/mol...
   Component torsion differs by 3971.2289977591618 kcal/mol...
Molecule 3134 has energy difference of 151463.87289849567 kcal/mol; out of tolerance.
   Component bond differs by 10142.479164233308 kcal/mol...
   Component angle differs by 140000.7401029922 kcal/mol...
   Component nb differs by 52.365058143559736 kcal/mol...
   Component torsion differs by 1373.018689413754 kcal/mol...
Molecule 3135 has energy difference of 153284.63294253533 kcal/mol; out of tolerance.
   Component bond differs by 9486.69562793885 kcal/mol...
   Component angle differs by 136630.3885191902 kcal/mol...
   Component nb differs by 8.371538831747856 kcal/mol...
   Component torsion differs by 7175.920334238042 kcal/mol...
Molecule 3136 has energy difference of 137411.8943739743 kcal/mol; out of tolerance.
   Component bond differs by 7346.145590583837 kcal/mol...
   Component angle differs by 125525.62832537708 kcal/mol...
   Component nb differs by 20.325638149485126 kcal/mol...
   Component torsion differs by 4560.446096162892 kcal/mol...
Molecule 3139 has energy difference of 56174.95505858637 kcal/mol; out of tolerance.
   Component bond differs by 3404.5068552154808 kcal/mol...
   Component angle differs by 52077.261097622046 kcal/mol...
   Component nb differs by 6.807935243657398 kcal/mol...
   Component torsion differs by 699.9950409924984 kcal/mol...
Molecule 3146 has energy difference of 95805.42919714095 kcal/mol; out of tolerance.
   Component bond differs by 5383.402451437531 kcal/mol...
   Component angle differs by 87311.9050062909 kcal/mol...
   Component nb differs by 11.574091772840529 kcal/mol...
   Component torsion differs by 3121.695831185373 kcal/mol...
Molecule 3147 has energy difference of 88708.38117333375 kcal/mol; out of tolerance.
   Component bond differs by 5088.542370865437 kcal/mol...
   Component angle differs by 79602.82026583306 kcal/mol...
   Component nb differs by 4.0596876731547775 kcal/mol...
   Component torsion differs by 4021.0782243084177 kcal/mol...
Molecule 3148 has energy difference of 183521.3877858552 kcal/mol; out of tolerance.
   Component bond differs by 11402.099718029101 kcal/mol...
   Component angle differs by 166205.19689864744 kcal/mol...
   Component nb differs by 45.87831597385397 kcal/mol...
   Component torsion differs by 5959.969485152498 kcal/mol...
Molecule 3149 has energy difference of 120594.8168704607 kcal/mol; out of tolerance.
   Component bond differs by 7427.232010892587 kcal/mol...
   Component angle differs by 110305.3736931133 kcal/mol...
   Component nb differs by 20.393233649464833 kcal/mol...
   Component torsion differs by 2882.6044001042624 kcal/mol...
Molecule 3150 has energy difference of 91832.60659845556 kcal/mol; out of tolerance.
   Component bond differs by 7105.8615468120715 kcal/mol...
   Component angle differs by 78354.28754996258 kcal/mol...
   Component nb differs by 15.910330535952022 kcal/mol...
   Component torsion differs by 6388.3678322168535 kcal/mol...
Molecule 3151 has energy difference of 174476.24490292883 kcal/mol; out of tolerance.
   Component bond differs by 10753.3117287211 kcal/mol...
   Component angle differs by 158810.41600831386 kcal/mol...
   Component nb differs by 19.001237081666428 kcal/mol...
   Component torsion differs by 4931.518402975522 kcal/mol...
Molecule 3154 has energy difference of 137626.00206011452 kcal/mol; out of tolerance.
   Component bond differs by 8345.437278496049 kcal/mol...
   Component angle differs by 124923.1779472072 kcal/mol...
   Component nb differs by 18.530110718983682 kcal/mol...
   Component torsion differs by 4375.916945130259 kcal/mol...
Molecule 3156 has energy difference of 102697.95866398251 kcal/mol; out of tolerance.
   Component bond differs by 7007.704400374853 kcal/mol...
   Component angle differs by 91874.5473977644 kcal/mol...
   Component nb differs by 4.857571916851752 kcal/mol...
   Component torsion differs by 3820.5644377600884 kcal/mol...
Molecule 3159 has energy difference of 169268.92740443544 kcal/mol; out of tolerance.
   Component bond differs by 8497.872823432434 kcal/mol...
   Component angle differs by 158613.62466846165 kcal/mol...
   Component nb differs by 41.4662456716429 kcal/mol...
   Component torsion differs by 2198.8961582129677 kcal/mol...
Molecule 3161 has energy difference of 152235.26987672827 kcal/mol; out of tolerance.
   Component bond differs by 10964.192231171182 kcal/mol...
   Component angle differs by 136622.35558177327 kcal/mol...
   Component nb differs by 9.948184447356613 kcal/mol...
   Component torsion differs by 4658.670248231181 kcal/mol...
Molecule 3163 has energy difference of 213477.46822881472 kcal/mol; out of tolerance.
   Component bond differs by 12911.65119602299 kcal/mol...
   Component angle differs by 198864.053512813 kcal/mol...
   Component nb differs by 59.0841508933233 kcal/mol...
   Component torsion differs by 1760.847670872063 kcal/mol...
Molecule 3165 has energy difference of 86711.62605959467 kcal/mol; out of tolerance.
   Component bond differs by 5412.677741366488 kcal/mol...
   Component angle differs by 78263.31852000418 kcal/mol...
   Component nb differs by 6.096490581050094 kcal/mol...
   Component torsion differs by 3041.72628880505 kcal/mol...
Molecule 3166 has energy difference of 153840.1854524359 kcal/mol; out of tolerance.
   Component bond differs by 9202.735000837984 kcal/mol...
   Component angle differs by 138294.1402934505 kcal/mol...
   Component nb differs by 31.946849808837086 kcal/mol...
   Component torsion differs by 6375.2570079562465 kcal/mol...
Molecule 3167 has energy difference of 125461.51096200784 kcal/mol; out of tolerance.
   Component bond differs by 7086.839534850437 kcal/mol...
   Component angle differs by 114405.7990503096 kcal/mol...
   Component nb differs by 10.624480196651755 kcal/mol...
   Component torsion differs by 3979.4968570444466 kcal/mol...
Molecule 3168 has energy difference of 72658.6504126154 kcal/mol; out of tolerance.
   Component bond differs by 4127.527434308133 kcal/mol...
   Component angle differs by 67364.78188237855 kcal/mol...
   Component nb differs by 11.047604801122148 kcal/mol...
   Component torsion differs by 1177.3887007298467 kcal/mol...
Molecule 3169 has energy difference of 132375.4665038003 kcal/mol; out of tolerance.
   Component bond differs by 9190.826097009585 kcal/mol...
   Component angle differs by 119882.88721238592 kcal/mol...
   Component nb differs by 9.920569572796676 kcal/mol...
   Component torsion differs by 3311.673763977577 kcal/mol...
Molecule 3172 has energy difference of 133872.43954724632 kcal/mol; out of tolerance.
   Component bond differs by 7735.1038508645415 kcal/mol...
   Component angle differs by 121680.27198086833 kcal/mol...
   Component nb differs by 10.64696139485826 kcal/mol...
   Component torsion differs by 4467.7106769083 kcal/mol...
Molecule 3175 has energy difference of 127524.35755920978 kcal/mol; out of tolerance.
   Component bond differs by 7309.361314219152 kcal/mol...
   Component angle differs by 116769.73103399527 kcal/mol...
   Component nb differs by 4.538112828932998 kcal/mol...
   Component torsion differs by 3449.8033238242747 kcal/mol...
Molecule 3176 has energy difference of 184916.51424983423 kcal/mol; out of tolerance.
   Component bond differs by 11500.917414332582 kcal/mol...
   Component angle differs by 169644.00393638838 kcal/mol...
   Component nb differs by 14.858991484435201 kcal/mol...
   Component torsion differs by 3786.451890597668 kcal/mol...
Molecule 3179 has energy difference of 143443.95502785713 kcal/mol; out of tolerance.
   Component bond differs by 8124.423854222677 kcal/mol...
   Component angle differs by 133854.4962850913 kcal/mol...
   Component nb differs by 43.99478249214951 kcal/mol...
   Component torsion differs by 1509.0296710353 kcal/mol...
Molecule 3180 has energy difference of 54701.057702000624 kcal/mol; out of tolerance.
   Component bond differs by 2531.0641258177047 kcal/mol...
   Component angle differs by 52120.3348617215 kcal/mol...
   Component torsion differs by 53.597057039105806 kcal/mol...
Molecule 3181 has energy difference of 78445.58991140831 kcal/mol; out of tolerance.
   Component bond differs by 4971.231963664012 kcal/mol...
   Component angle differs by 67851.01382884324 kcal/mol...
   Component torsion differs by 5621.6878379010295 kcal/mol...
Molecule 3182 has energy difference of 71430.51756268847 kcal/mol; out of tolerance.
   Component bond differs by 5561.624534121617 kcal/mol...
   Component angle differs by 65709.27679942154 kcal/mol...
   Component torsion differs by 161.35498858505161 kcal/mol...
Molecule 3184 has energy difference of 81993.88517749199 kcal/mol; out of tolerance.
   Component bond differs by 4968.654203670361 kcal/mol...
   Component angle differs by 76850.75710330263 kcal/mol...
   Component nb differs by 5.076840599860653 kcal/mol...
   Component torsion differs by 179.55071111884888 kcal/mol...
Molecule 3185 has energy difference of 182978.54045670744 kcal/mol; out of tolerance.
   Component bond differs by 12799.163950018301 kcal/mol...
   Component angle differs by 165746.80567162807 kcal/mol...
   Component nb differs by 23.125035709967285 kcal/mol...
   Component torsion differs by 4455.695870771019 kcal/mol...
Molecule 3187 has energy difference of 125223.13538750545 kcal/mol; out of tolerance.
   Component bond differs by 8478.256693667716 kcal/mol...
   Component angle differs by 112255.59932694865 kcal/mol...
   Component nb differs by 19.553652120477814 kcal/mol...
   Component torsion differs by 4508.833019009557 kcal/mol...
Molecule 3191 has energy difference of 52602.7150199875 kcal/mol; out of tolerance.
   Component bond differs by 3071.171542685625 kcal/mol...
   Component angle differs by 47130.56810114886 kcal/mol...
   Component torsion differs by 2399.996967821818 kcal/mol...
Molecule 3192 has energy difference of 66087.91639830612 kcal/mol; out of tolerance.
   Component bond differs by 5163.04487857547 kcal/mol...
   Component angle differs by 59451.16117309348 kcal/mol...
   Component torsion differs by 1473.9104349213987 kcal/mol...
Molecule 3193 has energy difference of 161579.85640324984 kcal/mol; out of tolerance.
   Component bond differs by 10463.15875209232 kcal/mol...
   Component angle differs by 145707.77260465725 kcal/mol...
   Component nb differs by 54.667299037465845 kcal/mol...
   Component torsion differs by 5463.592345537707 kcal/mol...
Molecule 3196 has energy difference of 118406.395439768 kcal/mol; out of tolerance.
   Component bond differs by 7837.133854146086 kcal/mol...
   Component angle differs by 106696.16150514533 kcal/mol...
   Component nb differs by 5.1799041591841055 kcal/mol...
   Component torsion differs by 3878.2799846357975 kcal/mol...
Molecule 3199 has energy difference of 76462.50987975748 kcal/mol; out of tolerance.
   Component bond differs by 5057.424028367727 kcal/mol...
   Component angle differs by 68394.8197486936 kcal/mol...
   Component nb differs by 7.027051478322095 kcal/mol...
   Component torsion differs by 3017.2931541744642 kcal/mol...
Molecule 3203 has energy difference of 170361.5057229188 kcal/mol; out of tolerance.
   Component bond differs by 11492.038911320087 kcal/mol...
   Component angle differs by 157156.1792238936 kcal/mol...
   Component nb differs by 21.330922884559985 kcal/mol...
   Component torsion differs by 1734.6185105897184 kcal/mol...
Molecule 3205 has energy difference of 78585.57977793652 kcal/mol; out of tolerance.
   Component bond differs by 5692.672572092409 kcal/mol...
   Component angle differs by 67148.33259450611 kcal/mol...
   Component torsion differs by 5743.395563010827 kcal/mol...
Molecule 3207 has energy difference of 70729.46786006847 kcal/mol; out of tolerance.
   Component bond differs by 4334.970242920288 kcal/mol...
   Component angle differs by 63978.79257624989 kcal/mol...
   Component nb differs by 5.97134231035407 kcal/mol...
   Component torsion differs by 2421.676383208637 kcal/mol...
Molecule 3210 has energy difference of 66305.16745359098 kcal/mol; out of tolerance.
   Component bond differs by 4177.290180569131 kcal/mol...
   Component angle differs by 58934.25921335699 kcal/mol...
   Component nb differs by 6.5146859367829055 kcal/mol...
   Component torsion differs by 3200.1327456016347 kcal/mol...
Molecule 3211 has energy difference of 143114.7018155274 kcal/mol; out of tolerance.
   Component bond differs by 9655.370237767778 kcal/mol...
   Component angle differs by 130246.99283507132 kcal/mol...
   Component nb differs by 224.0612080949801 kcal/mol...
   Component torsion differs by 3436.3999507832914 kcal/mol...
Molecule 3212 has energy difference of 150335.769281855 kcal/mol; out of tolerance.
   Component bond differs by 9010.700289507891 kcal/mol...
   Component angle differs by 136857.9098385521 kcal/mol...
   Component nb differs by 7.740953097492238 kcal/mol...
   Component torsion differs by 4474.90010689252 kcal/mol...
Molecule 3213 has energy difference of 66372.10852737435 kcal/mol; out of tolerance.
   Component bond differs by 4178.1190623602615 kcal/mol...
   Component angle differs by 59000.46765478356 kcal/mol...
   Component nb differs by 6.564280594059119 kcal/mol...
   Component torsion differs by 3200.086090824582 kcal/mol...
Molecule 3216 has energy difference of 62710.59780394441 kcal/mol; out of tolerance.
   Component bond differs by 3373.3154643151547 kcal/mol...
   Component angle differs by 59209.21195609131 kcal/mol...
   Component torsion differs by 131.39888125952845 kcal/mol...
Molecule 3219 has energy difference of 46421.485993202565 kcal/mol; out of tolerance.
   Component bond differs by 3767.28782774467 kcal/mol...
   Component angle differs by 41791.350859302394 kcal/mol...
   Component torsion differs by 863.130693400168 kcal/mol...
Molecule 3220 has energy difference of 112573.50506340386 kcal/mol; out of tolerance.
   Component bond differs by 6390.919772321203 kcal/mol...
   Component angle differs by 102333.39729093756 kcal/mol...
   Component nb differs by 4.448332086705633 kcal/mol...
   Component torsion differs by 3853.6363322318125 kcal/mol...
Molecule 3221 has energy difference of 90428.49542345302 kcal/mol; out of tolerance.
   Component bond differs by 5657.923348565548 kcal/mol...
   Component angle differs by 83301.86476385884 kcal/mol...
   Component nb differs by 5.854482245694766 kcal/mol...
   Component torsion differs by 1474.561793274329 kcal/mol...
Molecule 3223 has energy difference of 111800.5019800202 kcal/mol; out of tolerance.
   Component bond differs by 6681.7058786062025 kcal/mol...
   Component angle differs by 102192.6761511103 kcal/mol...
   Component nb differs by 5.369666002202661 kcal/mol...
   Component torsion differs by 2931.4896163059075 kcal/mol...
Molecule 3224 has energy difference of 67293.16054848183 kcal/mol; out of tolerance.
   Component bond differs by 5242.630003095103 kcal/mol...
   Component angle differs by 60624.841430227534 kcal/mol...
   Component torsion differs by 1427.2279236840452 kcal/mol...
Molecule 3226 has energy difference of 47345.75310479578 kcal/mol; out of tolerance.
   Component bond differs by 3453.2244970475813 kcal/mol...
   Component angle differs by 41491.609206276116 kcal/mol...
   Component torsion differs by 2399.9700598197637 kcal/mol...
Molecule 3227 has energy difference of 165822.87094636034 kcal/mol; out of tolerance.
   Component bond differs by 11277.435522231992 kcal/mol...
   Component angle differs by 149508.57889891072 kcal/mol...
   Component nb differs by 31.74314369790097 kcal/mol...
   Component torsion differs by 5068.599668915521 kcal/mol...
Molecule 3229 has energy difference of 160278.95031424914 kcal/mol; out of tolerance.
   Component bond differs by 9585.252545446696 kcal/mol...
   Component angle differs by 147528.5656403561 kcal/mol...
   Component nb differs by 54.65795093643798 kcal/mol...
   Component torsion differs by 3219.7900793827935 kcal/mol...
Molecule 3231 has energy difference of 138903.05908765263 kcal/mol; out of tolerance.
   Component bond differs by 8221.80479566323 kcal/mol...
   Component angle differs by 126977.44902874906 kcal/mol...
   Component nb differs by 30.371276213714932 kcal/mol...
   Component torsion differs by 3734.176539454041 kcal/mol...
Molecule 3233 has energy difference of 109873.46372382987 kcal/mol; out of tolerance.
   Component bond differs by 7101.674469636818 kcal/mol...
   Component angle differs by 98352.27859324115 kcal/mol...
   Component nb differs by 9.477396272155735 kcal/mol...
   Component torsion differs by 4428.988057224072 kcal/mol...
Molecule 3234 has energy difference of 95599.11815870159 kcal/mol; out of tolerance.
   Component bond differs by 4822.591585067043 kcal/mol...
   Component angle differs by 87385.56535483702 kcal/mol...
   Component nb differs by 7.0000481337705045 kcal/mol...
   Component torsion differs by 3397.9612669313124 kcal/mol...
Molecule 3235 has energy difference of 102227.86581310978 kcal/mol; out of tolerance.
   Component bond differs by 5828.513712971536 kcal/mol...
   Component angle differs by 91995.16690310584 kcal/mol...
   Component torsion differs by 4405.750686169898 kcal/mol...
Molecule 3236 has energy difference of 71405.90934360986 kcal/mol; out of tolerance.
   Component bond differs by 4209.029135799987 kcal/mol...
   Component angle differs by 64402.039366938894 kcal/mol...
   Component torsion differs by 2797.96834046881 kcal/mol...
Molecule 3237 has energy difference of 67518.54374874549 kcal/mol; out of tolerance.
   Component bond differs by 3799.63347475476 kcal/mol...
   Component angle differs by 62815.0948207503 kcal/mol...
   Component torsion differs by 905.9445469169564 kcal/mol...
Molecule 3239 has energy difference of 163264.63286681252 kcal/mol; out of tolerance.
   Component bond differs by 10463.592301704137 kcal/mol...
   Component angle differs by 149064.48849721107 kcal/mol...
   Component nb differs by 16.153282286479914 kcal/mol...
   Component torsion differs by 3752.705350183763 kcal/mol...
Molecule 3244 has energy difference of 68265.82587622161 kcal/mol; out of tolerance.
   Component bond differs by 3955.7725085472694 kcal/mol...
   Component angle differs by 61234.799555308535 kcal/mol...
   Component torsion differs by 3074.2768968535565 kcal/mol...
Molecule 3245 has energy difference of 189201.3743348102 kcal/mol; out of tolerance.
   Component bond differs by 9325.536719343625 kcal/mol...
   Component angle differs by 179815.23826837828 kcal/mol...
   Component nb differs by 49.49098831389242 kcal/mol...
   Component torsion differs by 110.09033540218631 kcal/mol...
Molecule 3246 has energy difference of 44892.916160967456 kcal/mol; out of tolerance.
   Component bond differs by 3315.0584420947225 kcal/mol...
   Component angle differs by 40334.69985294639 kcal/mol...
   Component torsion differs by 1243.4964927580709 kcal/mol...
Molecule 3247 has energy difference of 103352.98652738832 kcal/mol; out of tolerance.
   Component bond differs by 5255.249544666208 kcal/mol...
   Component angle differs by 96956.06551207654 kcal/mol...
   Component nb differs by 646.6898940744667 kcal/mol...
   Component torsion differs by 1788.3613647200486 kcal/mol...
Molecule 3249 has energy difference of 116536.94140241104 kcal/mol; out of tolerance.
   Component bond differs by 5949.9564156695005 kcal/mol...
   Component angle differs by 109703.00892313766 kcal/mol...
   Component nb differs by 10.895917643744841 kcal/mol...
   Component torsion differs by 894.8719812476273 kcal/mol...
Molecule 3250 has energy difference of 80458.95803311715 kcal/mol; out of tolerance.
   Component bond differs by 5236.363756077469 kcal/mol...
   Component angle differs by 70315.58197604514 kcal/mol...
   Component nb differs by 4.239599896334165 kcal/mol...
   Component torsion differs by 4911.2519008908685 kcal/mol...
Molecule 3251 has energy difference of 142648.4930124526 kcal/mol; out of tolerance.
   Component bond differs by 10253.545775063227 kcal/mol...
   Component angle differs by 127691.84090371191 kcal/mol...
   Component nb differs by 28.18814991696717 kcal/mol...
   Component torsion differs by 4731.294483594424 kcal/mol...
Molecule 3252 has energy difference of 100421.78463412506 kcal/mol; out of tolerance.
   Component bond differs by 5772.597762121683 kcal/mol...
   Component angle differs by 92436.4422410318 kcal/mol...
   Component nb differs by 6.999787064541911 kcal/mol...
   Component torsion differs by 2219.744418036122 kcal/mol...
Molecule 3258 has energy difference of 128759.44092021548 kcal/mol; out of tolerance.
   Component bond differs by 7258.360623154725 kcal/mol...
   Component angle differs by 115907.42723977503 kcal/mol...
   Component nb differs by 15.156530565888055 kcal/mol...
   Component torsion differs by 5608.809587851611 kcal/mol...
Molecule 3260 has energy difference of 116871.87531999384 kcal/mol; out of tolerance.
   Component bond differs by 7136.314183488771 kcal/mol...
   Component angle differs by 107462.22964366914 kcal/mol...
   Component nb differs by 14.767211354939864 kcal/mol...
   Component torsion differs by 2288.098704190868 kcal/mol...
Molecule 3261 has energy difference of 96220.51442072683 kcal/mol; out of tolerance.
   Component bond differs by 4922.386583672391 kcal/mol...
   Component angle differs by 89626.64906729943 kcal/mol...
   Component nb differs by 5.493330907772097 kcal/mol...
   Component torsion differs by 1676.9721006627824 kcal/mol...
Molecule 3264 has energy difference of 80321.94620966377 kcal/mol; out of tolerance.
   Component bond differs by 4821.1828291023485 kcal/mol...
   Component angle differs by 71516.25281867765 kcal/mol...
   Component nb differs by 29.00821497338997 kcal/mol...
   Component torsion differs by 4013.51877685717 kcal/mol...
Molecule 3268 has energy difference of 45602.89600282929 kcal/mol; out of tolerance.
   Component bond differs by 2681.804653340878 kcal/mol...
   Component angle differs by 42174.27412880548 kcal/mol...
   Component torsion differs by 748.7252741284448 kcal/mol...
Molecule 3270 has energy difference of 82100.40819264494 kcal/mol; out of tolerance.
   Component bond differs by 3895.603146092457 kcal/mol...
   Component angle differs by 76609.25084226273 kcal/mol...
   Component nb differs by 4.413985024136793 kcal/mol...
   Component torsion differs by 1599.9681893139075 kcal/mol...
Molecule 3271 has energy difference of 111858.18764044736 kcal/mol; out of tolerance.
   Component bond differs by 6713.304668942784 kcal/mol...
   Component angle differs by 100413.78272485336 kcal/mol...
   Component nb differs by 6.940757606386397 kcal/mol...
   Component torsion differs by 4738.041004257584 kcal/mol...
Molecule 3272 has energy difference of 84811.13157487151 kcal/mol; out of tolerance.
   Component bond differs by 5732.933541568381 kcal/mol...
   Component angle differs by 73634.09099208545 kcal/mol...
   Component torsion differs by 5442.332673787869 kcal/mol...
Molecule 3274 has energy difference of 157366.1261164362 kcal/mol; out of tolerance.
   Component bond differs by 9550.435027504118 kcal/mol...
   Component angle differs by 141866.82640412645 kcal/mol...
   Component nb differs by 4.974737505555626 kcal/mol...
   Component torsion differs by 5953.8394223112255 kcal/mol...
Molecule 3276 has energy difference of 162453.82247749146 kcal/mol; out of tolerance.
   Component bond differs by 7607.353245152512 kcal/mol...
   Component angle differs by 154728.53220812808 kcal/mol...
   Component nb differs by 10.860421351591375 kcal/mol...
   Component torsion differs by 128.79744556242252 kcal/mol...
Molecule 3279 has energy difference of 107078.99404418752 kcal/mol; out of tolerance.
   Component bond differs by 7297.643761953044 kcal/mol...
   Component angle differs by 98535.76912909768 kcal/mol...
   Component nb differs by 17.409683318441896 kcal/mol...
   Component torsion differs by 1262.9908364552184 kcal/mol...
Molecule 3281 has energy difference of 99831.97535016983 kcal/mol; out of tolerance.
   Component bond differs by 5286.241112902141 kcal/mol...
   Component angle differs by 91974.29229460533 kcal/mol...
   Component torsion differs by 2573.476576137827 kcal/mol...
Molecule 3284 has energy difference of 111510.6290406535 kcal/mol; out of tolerance.
   Component bond differs by 6113.763066481197 kcal/mol...
   Component angle differs by 102798.41640237607 kcal/mol...
   Component nb differs by 5.9438109354787105 kcal/mol...
   Component torsion differs by 2604.3933827317196 kcal/mol...
Molecule 3285 has energy difference of 98756.78054289545 kcal/mol; out of tolerance.
   Component bond differs by 6483.500716742987 kcal/mol...
   Component angle differs by 90824.05542321 kcal/mol...
   Component nb differs by 23.235572235287705 kcal/mol...
   Component torsion differs by 1472.4599751777268 kcal/mol...
Molecule 3286 has energy difference of 93466.89040308689 kcal/mol; out of tolerance.
   Component bond differs by 7196.23329623956 kcal/mol...
   Component angle differs by 81331.14031074475 kcal/mol...
   Component nb differs by 9.66211109367757 kcal/mol...
   Component torsion differs by 4949.178907196249 kcal/mol...
Molecule 3287 has energy difference of 167374.21997699537 kcal/mol; out of tolerance.
   Component bond differs by 9267.16154750056 kcal/mol...
   Component angle differs by 152413.89135397947 kcal/mol...
   Component nb differs by 11.335381707854134 kcal/mol...
   Component torsion differs by 5704.502457223185 kcal/mol...
Molecule 3288 has energy difference of 118708.16026517712 kcal/mol; out of tolerance.
   Component bond differs by 6576.374274931407 kcal/mol...
   Component angle differs by 106682.329967909 kcal/mol...
   Component nb differs by 4.828251559853472 kcal/mol...
   Component torsion differs by 5454.2842738965755 kcal/mol...
Molecule 3290 has energy difference of 124804.67131402771 kcal/mol; out of tolerance.
   Component bond differs by 7370.399737114505 kcal/mol...
   Component angle differs by 114131.94872101517 kcal/mol...
   Component nb differs by 49.32791435626404 kcal/mol...
   Component torsion differs by 3351.6507702543026 kcal/mol...
Molecule 3291 has energy difference of 189219.55282588574 kcal/mol; out of tolerance.
   Component bond differs by 11685.128351078307 kcal/mol...
   Component angle differs by 172227.52198285586 kcal/mol...
   Component nb differs by 8.142868637395788 kcal/mol...
   Component torsion differs by 5315.04536058894 kcal/mol...
Molecule 3292 has energy difference of 160918.0554717142 kcal/mol; out of tolerance.
   Component bond differs by 10911.062856372955 kcal/mol...
   Component angle differs by 144086.92999947208 kcal/mol...
   Component nb differs by 19.45413957289976 kcal/mol...
   Component torsion differs by 5939.51675544205 kcal/mol...
Molecule 3293 has energy difference of 104035.30572369377 kcal/mol; out of tolerance.
   Component bond differs by 5765.297256004009 kcal/mol...
   Component angle differs by 94463.94311808074 kcal/mol...
   Component torsion differs by 3809.7082834252337 kcal/mol...
Molecule 3294 has energy difference of 128118.6073579978 kcal/mol; out of tolerance.
   Component bond differs by 8342.41797737543 kcal/mol...
   Component angle differs by 113609.7099296073 kcal/mol...
   Component nb differs by 60.89809843295944 kcal/mol...
   Component torsion differs by 6227.377549448003 kcal/mol...
Molecule 3300 has energy difference of 128532.27825333094 kcal/mol; out of tolerance.
   Component bond differs by 6997.768903797292 kcal/mol...
   Component angle differs by 116722.02986786005 kcal/mol...
   Component nb differs by 19.098282395046894 kcal/mol...
   Component torsion differs by 4831.577764068659 kcal/mol...
Molecule 3301 has energy difference of 142972.90114305503 kcal/mol; out of tolerance.
   Component bond differs by 9233.846836234121 kcal/mol...
   Component angle differs by 126226.11840777023 kcal/mol...
   Component nb differs by 279.4766959690214 kcal/mol...
   Component torsion differs by 7792.41259501971 kcal/mol...
Molecule 3304 has energy difference of 114188.58330805456 kcal/mol; out of tolerance.
   Component bond differs by 6057.892041560357 kcal/mol...
   Component angle differs by 104882.88642600564 kcal/mol...
   Component torsion differs by 3251.3410112349125 kcal/mol...
Molecule 3306 has energy difference of 82279.09365568835 kcal/mol; out of tolerance.
   Component bond differs by 5401.031940949158 kcal/mol...
   Component angle differs by 76660.90611577088 kcal/mol...
   Component nb differs by 7.569400864249379 kcal/mol...
   Component torsion differs by 224.72499983254636 kcal/mol...
Molecule 3307 has energy difference of 75127.23541517393 kcal/mol; out of tolerance.
   Component bond differs by 4909.569784911755 kcal/mol...
   Component angle differs by 68189.584421569 kcal/mol...
   Component nb differs by 6.942098823603984 kcal/mol...
   Component torsion differs by 2035.0233075167778 kcal/mol...
Molecule 3308 has energy difference of 127235.98469915811 kcal/mol; out of tolerance.
   Component bond differs by 6048.914214568518 kcal/mol...
   Component angle differs by 117014.7908288508 kcal/mol...
   Component nb differs by 26.43784881066871 kcal/mol...
   Component torsion differs by 4198.717504549482 kcal/mol...
Molecule 3312 has energy difference of 93218.85791288948 kcal/mol; out of tolerance.
   Component bond differs by 5887.980000037908 kcal/mol...
   Component angle differs by 83883.90979522448 kcal/mol...
   Component nb differs by 4.413816755562056 kcal/mol...
   Component torsion differs by 3451.381934382654 kcal/mol...
Molecule 3313 has energy difference of 141854.78763047798 kcal/mol; out of tolerance.
   Component bond differs by 9241.207512977348 kcal/mol...
   Component angle differs by 125610.09206336299 kcal/mol...
   Component torsion differs by 7006.550967821783 kcal/mol...
Molecule 3316 has energy difference of 108408.14837533093 kcal/mol; out of tolerance.
   Component bond differs by 6667.962994516688 kcal/mol...
   Component angle differs by 98661.64158875971 kcal/mol...
   Component nb differs by 49.79014160510082 kcal/mol...
   Component torsion differs by 3128.333933659621 kcal/mol...
Molecule 3319 has energy difference of 129905.55211745197 kcal/mol; out of tolerance.
   Component bond differs by 7333.612942523962 kcal/mol...
   Component angle differs by 120507.79449262135 kcal/mol...
   Component nb differs by 21.165981569981636 kcal/mol...
   Component torsion differs by 2085.310663876631 kcal/mol...
Molecule 3320 has energy difference of 80919.03703190887 kcal/mol; out of tolerance.
   Component bond differs by 5853.534339121781 kcal/mol...
   Component angle differs by 72238.32683264147 kcal/mol...
   Component nb differs by 83.49850761245355 kcal/mol...
   Component torsion differs by 2910.674367758064 kcal/mol...
Molecule 3323 has energy difference of 70025.21584882356 kcal/mol; out of tolerance.
   Component bond differs by 4943.146211522259 kcal/mol...
   Component angle differs by 63950.92251054312 kcal/mol...
   Component torsion differs by 1131.3980089849913 kcal/mol...
Molecule 3326 has energy difference of 129082.07580817252 kcal/mol; out of tolerance.
   Component bond differs by 6932.236009469332 kcal/mol...
   Component angle differs by 118477.43300516327 kcal/mol...
   Component nb differs by 13.759778339391003 kcal/mol...
   Component torsion differs by 3686.1665718793015 kcal/mol...
Molecule 3328 has energy difference of 136536.9316531937 kcal/mol; out of tolerance.
   Component bond differs by 9052.965775807765 kcal/mol...
   Component angle differs by 121714.30973516694 kcal/mol...
   Component nb differs by 27.008890506681148 kcal/mol...
   Component torsion differs by 5796.665032725707 kcal/mol...
Molecule 3329 has energy difference of 129282.87351382597 kcal/mol; out of tolerance.
   Component bond differs by 7339.481865877046 kcal/mol...
   Component angle differs by 117765.08045864274 kcal/mol...
   Component nb differs by 27.045102032056295 kcal/mol...
   Component torsion differs by 4205.356291338211 kcal/mol...
Molecule 3330 has energy difference of 132316.62693110312 kcal/mol; out of tolerance.
   Component bond differs by 5587.730691079078 kcal/mol...
   Component angle differs by 123508.36737706672 kcal/mol...
   Component nb differs by 9.363687008591661 kcal/mol...
   Component torsion differs by 3229.8925499658794 kcal/mol...
Molecule 3332 has energy difference of 125273.82232181625 kcal/mol; out of tolerance.
   Component bond differs by 7627.93693500427 kcal/mol...
   Component angle differs by 116182.01469128541 kcal/mol...
   Component nb differs by 18.736056717796437 kcal/mol...
   Component torsion differs by 1482.6067522443714 kcal/mol...
Molecule 3333 has energy difference of 96224.41530098883 kcal/mol; out of tolerance.
   Component bond differs by 4950.042937976656 kcal/mol...
   Component angle differs by 89602.86201171263 kcal/mol...
   Component nb differs by 5.379759771179239 kcal/mol...
   Component torsion differs by 1676.8901110707106 kcal/mol...
Molecule 3334 has energy difference of 179944.9122324074 kcal/mol; out of tolerance.
   Component bond differs by 10847.98262534408 kcal/mol...
   Component angle differs by 164150.49319057353 kcal/mol...
   Component nb differs by 29.81213857289766 kcal/mol...
   Component torsion differs by 4976.248555062668 kcal/mol...
Molecule 3335 has energy difference of 128839.7717116314 kcal/mol; out of tolerance.
   Component bond differs by 6853.089947397178 kcal/mol...
   Component angle differs by 117959.90966249621 kcal/mol...
   Component nb differs by 9.580768015500574 kcal/mol...
   Component torsion differs by 4036.352869753514 kcal/mol...
Molecule 3340 has energy difference of 69087.58382534178 kcal/mol; out of tolerance.
   Component bond differs by 3527.7591776206727 kcal/mol...
   Component angle differs by 63153.70279097744 kcal/mol...
   Component torsion differs by 2407.13205920359 kcal/mol...
Molecule 3342 has energy difference of 149006.29407062757 kcal/mol; out of tolerance.
   Component bond differs by 9081.4339620534 kcal/mol...
   Component angle differs by 136027.29386479352 kcal/mol...
   Component nb differs by 17.627519630589987 kcal/mol...
   Component torsion differs by 3915.19376341124 kcal/mol...
Molecule 3343 has energy difference of 109504.39259226837 kcal/mol; out of tolerance.
   Component bond differs by 6800.356000680309 kcal/mol...
   Component angle differs by 99199.46345787562 kcal/mol...
   Component torsion differs by 3504.0016324682715 kcal/mol...
Molecule 3344 has energy difference of 146933.65823748772 kcal/mol; out of tolerance.
   Component bond differs by 7596.505354612149 kcal/mol...
   Component angle differs by 137606.11800725924 kcal/mol...
   Component nb differs by 27.329945935106416 kcal/mol...
   Component torsion differs by 1758.3648215514565 kcal/mol...
Molecule 3345 has energy difference of 123251.26124548184 kcal/mol; out of tolerance.
   Component bond differs by 9938.883785161805 kcal/mol...
   Component angle differs by 108310.3418508181 kcal/mol...
   Component nb differs by 25.79383131611672 kcal/mol...
   Component torsion differs by 5027.829440818053 kcal/mol...
Molecule 3346 has energy difference of 192992.49226083353 kcal/mol; out of tolerance.
   Component bond differs by 12381.038847448559 kcal/mol...
   Component angle differs by 174455.28240012232 kcal/mol...
   Component nb differs by 45.61187226512439 kcal/mol...
   Component torsion differs by 6201.782885527816 kcal/mol...
Molecule 3347 has energy difference of 112542.58737372403 kcal/mol; out of tolerance.
   Component bond differs by 6547.790734004174 kcal/mol...
   Component angle differs by 102235.56831506219 kcal/mol...
   Component nb differs by 5.976725953091479 kcal/mol...
   Component torsion differs by 3765.205050610769 kcal/mol...
Molecule 3348 has energy difference of 101149.00742705575 kcal/mol; out of tolerance.
   Component bond differs by 4673.883805235662 kcal/mol...
   Component angle differs by 95017.17268049452 kcal/mol...
   Component nb differs by 11.74751541940381 kcal/mol...
   Component torsion differs by 1469.6984567449906 kcal/mol...
Molecule 3349 has energy difference of 123190.86694519152 kcal/mol; out of tolerance.
   Component bond differs by 6866.554004249942 kcal/mol...
   Component angle differs by 113802.91916027777 kcal/mol...
   Component nb differs by 27.992832918914434 kcal/mol...
   Component torsion differs by 2549.38661358271 kcal/mol...
Molecule 3350 has energy difference of 68636.2892412111 kcal/mol; out of tolerance.
   Component bond differs by 4913.0209091710185 kcal/mol...
   Component angle differs by 60535.4023984169 kcal/mol...
   Component torsion differs by 3189.3720664427033 kcal/mol...
Molecule 3351 has energy difference of 94314.01158179106 kcal/mol; out of tolerance.
   Component bond differs by 4227.744301853888 kcal/mol...
   Component angle differs by 90048.54232554922 kcal/mol...
   Component nb differs by 6.519680868584711 kcal/mol...
   Component torsion differs by 44.24463525654413 kcal/mol...
Molecule 3352 has energy difference of 147818.4402120891 kcal/mol; out of tolerance.
   Component bond differs by 8647.503480972799 kcal/mol...
   Component angle differs by 134275.7638703736 kcal/mol...
   Component nb differs by 31.20449878716373 kcal/mol...
   Component torsion differs by 4926.377359529852 kcal/mol...
Molecule 3353 has energy difference of 82741.20280105977 kcal/mol; out of tolerance.
   Component bond differs by 5313.733653145375 kcal/mol...
   Component angle differs by 75078.22294889567 kcal/mol...
   Component nb differs by 22.650604953287633 kcal/mol...
   Component torsion differs by 2371.896803972001 kcal/mol...
Molecule 3354 has energy difference of 97279.33649360652 kcal/mol; out of tolerance.
   Component bond differs by 7245.479964922041 kcal/mol...
   Component angle differs by 87360.04754335221 kcal/mol...
   Component torsion differs by 2677.415268453092 kcal/mol...
Molecule 3355 has energy difference of 84336.28241394021 kcal/mol; out of tolerance.
   Component bond differs by 6428.360542648329 kcal/mol...
   Component angle differs by 72863.8766441468 kcal/mol...
   Component nb differs by 4.943816095268864 kcal/mol...
   Component torsion differs by 5048.98904324036 kcal/mol...
Molecule 3356 has energy difference of 113258.35277979085 kcal/mol; out of tolerance.
   Component bond differs by 7239.312154863692 kcal/mol...
   Component angle differs by 102886.37075269828 kcal/mol...
   Component nb differs by 61.73020068947929 kcal/mol...
   Component torsion differs by 3194.4000729183485 kcal/mol...
Molecule 3357 has energy difference of 65732.96931830716 kcal/mol; out of tolerance.
   Component bond differs by 3412.6328651267404 kcal/mol...
   Component angle differs by 61354.68359457299 kcal/mol...
   Component torsion differs by 968.6650880567539 kcal/mol...
Molecule 3359 has energy difference of 68532.07279641212 kcal/mol; out of tolerance.
   Component bond differs by 4022.5591456542365 kcal/mol...
   Component angle differs by 62914.05210150461 kcal/mol...
   Component nb differs by 4.500407707787932 kcal/mol...
   Component torsion differs by 1599.961956961065 kcal/mol...
Molecule 3362 has energy difference of 138360.88178201744 kcal/mol; out of tolerance.
   Component bond differs by 8905.807091126464 kcal/mol...
   Component angle differs by 123541.27458100981 kcal/mol...
   Component nb differs by 27.58910010445148 kcal/mol...
   Component torsion differs by 5941.389209985617 kcal/mol...
Molecule 3363 has energy difference of 98844.41336207755 kcal/mol; out of tolerance.
   Component bond differs by 6373.480810772753 kcal/mol...
   Component angle differs by 90988.6314058332 kcal/mol...
   Component nb differs by 23.839778151648428 kcal/mol...
   Component torsion differs by 1506.1409236232505 kcal/mol...
Molecule 3368 has energy difference of 105672.75866015488 kcal/mol; out of tolerance.
   Component bond differs by 7375.900935800369 kcal/mol...
   Component angle differs by 91789.97590331701 kcal/mol...
   Component nb differs by 9.282082306562014 kcal/mol...
   Component torsion differs by 6516.1639033440715 kcal/mol...
Molecule 3370 has energy difference of 151093.2752941291 kcal/mol; out of tolerance.
   Component bond differs by 8784.266850931484 kcal/mol...
   Component angle differs by 135758.6619411249 kcal/mol...
   Component nb differs by 45.23722116213939 kcal/mol...
   Component torsion differs by 6595.5837232347985 kcal/mol...
Molecule 3373 has energy difference of 119277.586396276 kcal/mol; out of tolerance.
   Component bond differs by 7168.096104189859 kcal/mol...
   Component angle differs by 108330.6801164826 kcal/mol...
   Component nb differs by 6.661500940052598 kcal/mol...
   Component torsion differs by 3785.471676543598 kcal/mol...
Molecule 3375 has energy difference of 118339.50721577677 kcal/mol; out of tolerance.
   Component bond differs by 7394.3210381821245 kcal/mol...
   Component angle differs by 106263.47871340578 kcal/mol...
   Component nb differs by 16.692026727498185 kcal/mol...
   Component torsion differs by 4698.399490916372 kcal/mol...
Molecule 3376 has energy difference of 152180.93556994028 kcal/mol; out of tolerance.
   Component bond differs by 7438.622677764828 kcal/mol...
   Component angle differs by 140115.93195814965 kcal/mol...
   Component nb differs by 23.566644239520233 kcal/mol...
   Component torsion differs by 4649.947578265321 kcal/mol...
Molecule 3377 has energy difference of 139009.9048050452 kcal/mol; out of tolerance.
   Component bond differs by 8368.425782239456 kcal/mol...
   Component angle differs by 128198.10138831589 kcal/mol...
   Component nb differs by 17.828146783070242 kcal/mol...
   Component torsion differs by 2461.2057812728954 kcal/mol...
Molecule 3378 has energy difference of 99320.04999721385 kcal/mol; out of tolerance.
   Component bond differs by 7509.3092010414575 kcal/mol...
   Component angle differs by 88602.28004453935 kcal/mol...
   Component nb differs by 29.906523321318787 kcal/mol...
   Component torsion differs by 3238.367274954362 kcal/mol...
Molecule 3379 has energy difference of 158638.57076465493 kcal/mol; out of tolerance.
   Component bond differs by 7980.742562332029 kcal/mol...
   Component angle differs by 148779.8166744335 kcal/mol...
   Component nb differs by 51.40916844225493 kcal/mol...
   Component torsion differs by 1929.4206963316544 kcal/mol...
Molecule 3381 has energy difference of 148168.15515303466 kcal/mol; out of tolerance.
   Component bond differs by 8222.342568708667 kcal/mol...
   Component angle differs by 134553.9260152744 kcal/mol...
   Component nb differs by 5.759117829343761 kcal/mol...
   Component torsion differs by 5397.645686880927 kcal/mol...
Molecule 3383 has energy difference of 88463.86738187732 kcal/mol; out of tolerance.
   Component bond differs by 5332.715969410804 kcal/mol...
   Component angle differs by 80689.53702277712 kcal/mol...
   Component nb differs by 22.212515684704726 kcal/mol...
   Component torsion differs by 2463.82690537411 kcal/mol...
Molecule 3386 has energy difference of 174730.73398738436 kcal/mol; out of tolerance.
   Component bond differs by 7597.833817731534 kcal/mol...
   Component angle differs by 167031.86203358992 kcal/mol...
   Component nb differs by 15.92281099499132 kcal/mol...
   Component torsion differs by 116.96094705791974 kcal/mol...
Molecule 3389 has energy difference of 74282.5868737581 kcal/mol; out of tolerance.
   Component bond differs by 4772.237898885486 kcal/mol...
   Component angle differs by 67983.6640020248 kcal/mol...
   Component nb differs by 5.784149397231334 kcal/mol...
   Component torsion differs by 1532.4691222450415 kcal/mol...
Molecule 3390 has energy difference of 131631.23569873883 kcal/mol; out of tolerance.
   Component bond differs by 5747.9516867068205 kcal/mol...
   Component angle differs by 124483.52157681076 kcal/mol...
   Component nb differs by 36.702369892832245 kcal/mol...
   Component torsion differs by 1436.464805114071 kcal/mol...
Molecule 3391 has energy difference of 61646.23123318044 kcal/mol; out of tolerance.
   Component bond differs by 3933.0679572514214 kcal/mol...
   Component angle differs by 55312.3369782071 kcal/mol...
   Component torsion differs by 2399.9665914055836 kcal/mol...
Molecule 3392 has energy difference of 127785.99959959349 kcal/mol; out of tolerance.
   Component bond differs by 7870.879686370121 kcal/mol...
   Component angle differs by 115795.20629246497 kcal/mol...
   Component nb differs by 14.091958048839347 kcal/mol...
   Component torsion differs by 4134.0055788072505 kcal/mol...
Molecule 3393 has energy difference of 120255.55790976486 kcal/mol; out of tolerance.
   Component bond differs by 5359.94038289266 kcal/mol...
   Component angle differs by 113113.61968744488 kcal/mol...
   Component nb differs by 17.978799967098723 kcal/mol...
   Component torsion differs by 1799.9766393944144 kcal/mol...
Molecule 3396 has energy difference of 132635.95837525118 kcal/mol; out of tolerance.
   Component bond differs by 8787.91326729638 kcal/mol...
   Component angle differs by 117685.88532423486 kcal/mol...
   Component nb differs by 25.747862654263038 kcal/mol...
   Component torsion differs by 6187.907646374206 kcal/mol...
Molecule 3397 has energy difference of 84634.03947802068 kcal/mol; out of tolerance.
   Component bond differs by 7667.617402821478 kcal/mol...
   Component angle differs by 73213.16790536248 kcal/mol...
   Component torsion differs by 3755.7843121439846 kcal/mol...
Molecule 3398 has energy difference of 117445.50866641224 kcal/mol; out of tolerance.
   Component bond differs by 8624.27020239309 kcal/mol...
   Component angle differs by 106442.87756294233 kcal/mol...
   Component nb differs by 14.90872143807669 kcal/mol...
   Component torsion differs by 2393.2696225148875 kcal/mol...
Molecule 3400 has energy difference of 160895.706653198 kcal/mol; out of tolerance.
   Component bond differs by 7636.0548193118 kcal/mol...
   Component angle differs by 150542.9011584205 kcal/mol...
   Component nb differs by 18.4137978699657 kcal/mol...
   Component torsion differs by 2735.1644733356625 kcal/mol...
Molecule 3402 has energy difference of 125110.08610688086 kcal/mol; out of tolerance.
   Component bond differs by 6478.266538167694 kcal/mol...
   Component angle differs by 114144.07551215382 kcal/mol...
   Component nb differs by 8.362127546667123 kcal/mol...
   Component torsion differs by 4496.106184106 kcal/mol...
Molecule 3403 has energy difference of 125835.13443996005 kcal/mol; out of tolerance.
   Component bond differs by 8437.93229935662 kcal/mol...
   Component angle differs by 113651.66710283709 kcal/mol...
   Component nb differs by 25.73186381393585 kcal/mol...
   Component torsion differs by 3771.2669015802658 kcal/mol...
Molecule 3407 has energy difference of 142809.95421466147 kcal/mol; out of tolerance.
   Component bond differs by 8921.123151613092 kcal/mol...
   Component angle differs by 130598.58693764741 kcal/mol...
   Component nb differs by 10.657146906469354 kcal/mol...
   Component torsion differs by 3300.901272307413 kcal/mol...
Molecule 3410 has energy difference of 139418.36356154643 kcal/mol; out of tolerance.
   Component bond differs by 9594.558024256949 kcal/mol...
   Component angle differs by 125975.08006495734 kcal/mol...
   Component nb differs by 27.551852950937015 kcal/mol...
   Component torsion differs by 3876.277325283088 kcal/mol...
Molecule 3412 has energy difference of 108663.45163605921 kcal/mol; out of tolerance.
   Component bond differs by 6418.852006093338 kcal/mol...
   Component angle differs by 98290.67827454399 kcal/mol...
   Component nb differs by 18.819840770353224 kcal/mol...
   Component torsion differs by 3972.7411961922417 kcal/mol...
Molecule 3417 has energy difference of 100791.44763444937 kcal/mol; out of tolerance.
   Component bond differs by 5784.727165927881 kcal/mol...
   Component angle differs by 94122.85576193787 kcal/mol...
   Component nb differs by 11.78529423466308 kcal/mol...
   Component torsion differs by 895.6500008182785 kcal/mol...
Molecule 3420 has energy difference of 132278.38914365118 kcal/mol; out of tolerance.
   Component bond differs by 8234.83739355452 kcal/mol...
   Component angle differs by 119986.84979448289 kcal/mol...
   Component nb differs by 25.201201132831866 kcal/mol...
   Component torsion differs by 4081.9031567466295 kcal/mol...
Molecule 3421 has energy difference of 42239.2345973016 kcal/mol; out of tolerance.
   Component bond differs by 3242.941309978848 kcal/mol...
   Component angle differs by 35896.39948863535 kcal/mol...
   Component torsion differs by 3100.0006953056222 kcal/mol...
Molecule 3423 has energy difference of 144825.23005543105 kcal/mol; out of tolerance.
   Component bond differs by 7632.8056141464485 kcal/mol...
   Component angle differs by 133417.433374552 kcal/mol...
   Component nb differs by 9.62930605058645 kcal/mol...
   Component torsion differs by 3784.6203727831903 kcal/mol...
Molecule 3425 has energy difference of 119395.54116158953 kcal/mol; out of tolerance.
   Component bond differs by 7678.498782653232 kcal/mol...
   Component angle differs by 107679.29630339972 kcal/mol...
   Component torsion differs by 4041.1993477816363 kcal/mol...
Molecule 3426 has energy difference of 154665.69186144194 kcal/mol; out of tolerance.
   Component bond differs by 7655.431375007628 kcal/mol...
   Component angle differs by 145740.5974667112 kcal/mol...
   Component nb differs by 52.5184017422673 kcal/mol...
   Component torsion differs by 1322.1814214653557 kcal/mol...
Molecule 3428 has energy difference of 106604.9986583432 kcal/mol; out of tolerance.
   Component bond differs by 6368.647683672064 kcal/mol...
   Component angle differs by 98664.67170657421 kcal/mol...
   Component nb differs by 10.470198355588124 kcal/mol...
   Component torsion differs by 1582.1494664525173 kcal/mol...
Molecule 3429 has energy difference of 112962.31687106326 kcal/mol; out of tolerance.
   Component bond differs by 7391.167554721951 kcal/mol...
   Component angle differs by 100133.45981106722 kcal/mol...
   Component nb differs by 38.678272718822235 kcal/mol...
   Component torsion differs by 5476.3677779928985 kcal/mol...
Molecule 3430 has energy difference of 112418.61814188704 kcal/mol; out of tolerance.
   Component bond differs by 7432.558569442441 kcal/mol...
   Component angle differs by 99337.79107060388 kcal/mol...
   Component nb differs by 32.975843012798755 kcal/mol...
   Component torsion differs by 5681.244344853495 kcal/mol...
Molecule 3432 has energy difference of 202688.47216776598 kcal/mol; out of tolerance.
   Component bond differs by 11881.266962046167 kcal/mol...
   Component angle differs by 186743.68267462653 kcal/mol...
   Component nb differs by 38.11357463713048 kcal/mol...
   Component torsion differs by 4101.636105730407 kcal/mol...
Molecule 3433 has energy difference of 64479.57420270553 kcal/mol; out of tolerance.
   Component bond differs by 3474.0490329371937 kcal/mol...
   Component angle differs by 59408.739263602605 kcal/mol...
   Component torsion differs by 1599.9996839743394 kcal/mol...
Molecule 3435 has energy difference of 154097.13775774965 kcal/mol; out of tolerance.
   Component bond differs by 11322.038586411016 kcal/mol...
   Component angle differs by 137513.42303265995 kcal/mol...
   Component nb differs by 45.744789540968576 kcal/mol...
   Component torsion differs by 5307.420928219647 kcal/mol...
Molecule 3439 has energy difference of 89810.14056980755 kcal/mol; out of tolerance.
   Component bond differs by 5786.602139796379 kcal/mol...
   Component angle differs by 79488.19997034952 kcal/mol...
   Component torsion differs by 4537.405247453121 kcal/mol...
Molecule 3440 has energy difference of 64292.58275234177 kcal/mol; out of tolerance.
   Component bond differs by 3400.1062294927756 kcal/mol...
   Component angle differs by 60095.91218905993 kcal/mol...
   Component torsion differs by 799.9999156595886 kcal/mol...
Molecule 3441 has energy difference of 112271.49955485875 kcal/mol; out of tolerance.
   Component bond differs by 6496.25311406639 kcal/mol...
   Component angle differs by 102797.95199047637 kcal/mol...
   Component nb differs by 32.679463632610485 kcal/mol...
   Component torsion differs by 3009.9739139485782 kcal/mol...
Molecule 3442 has energy difference of 87529.93219509798 kcal/mol; out of tolerance.
   Component bond differs by 6078.206876904975 kcal/mol...
   Component angle differs by 80116.388150524 kcal/mol...
   Component nb differs by 16.63651455699645 kcal/mol...
   Component torsion differs by 1351.9736822259997 kcal/mol...
Molecule 3446 has energy difference of 57457.7854172997 kcal/mol; out of tolerance.
   Component bond differs by 4287.850740976414 kcal/mol...
   Component angle differs by 52273.011540679385 kcal/mol...
   Component torsion differs by 899.2052702370444 kcal/mol...
Molecule 3447 has energy difference of 120808.29341008393 kcal/mol; out of tolerance.
   Component bond differs by 9055.586973556105 kcal/mol...
   Component angle differs by 106745.90448858266 kcal/mol...
   Component nb differs by 60.0263525805298 kcal/mol...
   Component torsion differs by 5066.82830052571 kcal/mol...
Molecule 3448 has energy difference of 81823.86876778505 kcal/mol; out of tolerance.
   Component bond differs by 4923.42529082446 kcal/mol...
   Component angle differs by 74756.04234567597 kcal/mol...
   Component nb differs by 4.960050985659771 kcal/mol...
   Component torsion differs by 2149.3611822702787 kcal/mol...
Molecule 3451 has energy difference of 107523.46883440335 kcal/mol; out of tolerance.
   Component bond differs by 5557.689706079925 kcal/mol...
   Component angle differs by 98820.98331489104 kcal/mol...
   Component nb differs by 47.190182819217185 kcal/mol...
   Component torsion differs by 3191.985996251594 kcal/mol...
Molecule 3452 has energy difference of 26967.07625367483 kcal/mol; out of tolerance.
   Component bond differs by 1801.9744305496786 kcal/mol...
   Component angle differs by 23564.988218475068 kcal/mol...
   Component torsion differs by 1599.991599244015 kcal/mol...
Molecule 3453 has energy difference of 75886.99625311268 kcal/mol; out of tolerance.
   Component bond differs by 4969.617333370136 kcal/mol...
   Component angle differs by 67252.41760678949 kcal/mol...
   Component nb differs by 7.917130473946783 kcal/mol...
   Component torsion differs by 3672.8784434269805 kcal/mol...
Molecule 3454 has energy difference of 81033.01235121109 kcal/mol; out of tolerance.
   Component bond differs by 4613.289884183165 kcal/mol...
   Component angle differs by 75962.04045810351 kcal/mol...
   Component nb differs by 4.479579733799429 kcal/mol...
   Component torsion differs by 462.1615886582137 kcal/mol...
Molecule 3458 has energy difference of 196083.35839353234 kcal/mol; out of tolerance.
   Component bond differs by 12304.188209407073 kcal/mol...
   Component angle differs by 177752.83757658766 kcal/mol...
   Component nb differs by 167.28911658064246 kcal/mol...
   Component torsion differs by 6193.621724118279 kcal/mol...
Molecule 3461 has energy difference of 165524.4032919304 kcal/mol; out of tolerance.
   Component bond differs by 10508.944073793875 kcal/mol...
   Component angle differs by 149083.36121083045 kcal/mol...
   Component nb differs by 10.794854914881462 kcal/mol...
   Component torsion differs by 5942.892862220956 kcal/mol...
Molecule 3462 has energy difference of 62465.29237399237 kcal/mol; out of tolerance.
   Component bond differs by 4245.497989167407 kcal/mol...
   Component angle differs by 57011.67377329342 kcal/mol...
   Component nb differs by 4.28533748581372 kcal/mol...
   Component torsion differs by 1212.405949017348 kcal/mol...
Molecule 3463 has energy difference of 101712.14676063103 kcal/mol; out of tolerance.
   Component bond differs by 7350.153295039293 kcal/mol...
   Component angle differs by 90425.7254783754 kcal/mol...
   Component torsion differs by 3937.2011754548453 kcal/mol...
Molecule 3464 has energy difference of 70097.2796747507 kcal/mol; out of tolerance.
   Component bond differs by 3546.1907103555345 kcal/mol...
   Component angle differs by 64555.75200171203 kcal/mol...
   Component torsion differs by 1998.2106842401338 kcal/mol...
Molecule 3468 has energy difference of 130881.05736259186 kcal/mol; out of tolerance.
   Component bond differs by 7608.9263847879365 kcal/mol...
   Component angle differs by 120723.08879138331 kcal/mol...
   Component nb differs by 11.957343938556576 kcal/mol...
   Component torsion differs by 2560.999530359155 kcal/mol...
Molecule 3469 has energy difference of 184436.40610309097 kcal/mol; out of tolerance.
   Component bond differs by 10521.542678520764 kcal/mol...
   Component angle differs by 171371.68831717782 kcal/mol...
   Component nb differs by 42.115183963990226 kcal/mol...
   Component torsion differs by 2585.2902913563894 kcal/mol...
Molecule 3470 has energy difference of 50376.93901661099 kcal/mol; out of tolerance.
   Component bond differs by 3632.5574743630195 kcal/mol...
   Component angle differs by 46008.67847714284 kcal/mol...
   Component torsion differs by 739.3207628678263 kcal/mol...
Molecule 3471 has energy difference of 157904.17936763863 kcal/mol; out of tolerance.
   Component bond differs by 8868.818763425277 kcal/mol...
   Component angle differs by 144926.04202926237 kcal/mol...
   Component nb differs by 6.838213167981139 kcal/mol...
   Component torsion differs by 4116.156788118913 kcal/mol...
Molecule 3473 has energy difference of 128131.21471479775 kcal/mol; out of tolerance.
   Component bond differs by 7946.375587091927 kcal/mol...
   Component angle differs by 118397.38294161632 kcal/mol...
   Component nb differs by 22.181133768798254 kcal/mol...
   Component torsion differs by 1809.6373198583005 kcal/mol...
Molecule 3474 has energy difference of 152283.2239610698 kcal/mol; out of tolerance.
   Component bond differs by 9911.421995764611 kcal/mol...
   Component angle differs by 136692.1964230073 kcal/mol...
   Component nb differs by 86.95345217685107 kcal/mol...
   Component torsion differs by 5766.5589944747735 kcal/mol...
Molecule 3475 has energy difference of 60151.545875941774 kcal/mol; out of tolerance.
   Component bond differs by 3790.6502474274075 kcal/mol...
   Component angle differs by 53766.22551479029 kcal/mol...
   Component nb differs by 5.293975614187692 kcal/mol...
   Component torsion differs by 2599.9640893382702 kcal/mol...
Molecule 3476 has energy difference of 155767.1621556691 kcal/mol; out of tolerance.
   Component bond differs by 8624.823867544805 kcal/mol...
   Component angle differs by 140143.06755202808 kcal/mol...
   Component nb differs by 53.888741852890604 kcal/mol...
   Component torsion differs by 7053.159477949088 kcal/mol...
Molecule 3478 has energy difference of 83731.2161338371 kcal/mol; out of tolerance.
   Component bond differs by 4642.249593423126 kcal/mol...
   Component angle differs by 77578.13730034906 kcal/mol...
   Component nb differs by 5.816069654648516 kcal/mol...
   Component torsion differs by 1516.645309719549 kcal/mol...
Molecule 3480 has energy difference of 156374.04844677672 kcal/mol; out of tolerance.
   Component bond differs by 10188.305113583974 kcal/mol...
   Component angle differs by 143188.36214711706 kcal/mol...
   Component nb differs by 39.40671833624657 kcal/mol...
   Component torsion differs by 3036.78790441192 kcal/mol...
Molecule 3485 has energy difference of 162225.0421419104 kcal/mol; out of tolerance.
   Component bond differs by 11961.991347063919 kcal/mol...
   Component angle differs by 142112.16090110267 kcal/mol...
   Component nb differs by 10.604950533976206 kcal/mol...
   Component torsion differs by 8161.494844277782 kcal/mol...
Molecule 3487 has energy difference of 108484.78931162503 kcal/mol; out of tolerance.
   Component bond differs by 7388.581358902309 kcal/mol...
   Component angle differs by 95919.14468708531 kcal/mol...
   Component nb differs by 9.672041098539589 kcal/mol...
   Component torsion differs by 5186.735306735937 kcal/mol...
Molecule 3488 has energy difference of 99483.64842683855 kcal/mol; out of tolerance.
   Component bond differs by 6544.973371257866 kcal/mol...
   Component angle differs by 90777.25088467638 kcal/mol...
   Component nb differs by 18.00590038627044 kcal/mol...
   Component torsion differs by 2179.4300712905756 kcal/mol...
Molecule 3494 has energy difference of 122119.57611912268 kcal/mol; out of tolerance.
   Component bond differs by 6392.023546927169 kcal/mol...
   Component angle differs by 112322.43421921461 kcal/mol...
   Component nb differs by 28.90738588521422 kcal/mol...
   Component torsion differs by 3434.0257388661016 kcal/mol...
Molecule 3495 has energy difference of 113148.21446997115 kcal/mol; out of tolerance.
   Component bond differs by 6602.932522022687 kcal/mol...
   Component angle differs by 100337.92684063534 kcal/mol...
   Component torsion differs by 6209.66026823291 kcal/mol...
Molecule 3499 has energy difference of 83906.00612290385 kcal/mol; out of tolerance.
   Component bond differs by 4560.462421856249 kcal/mol...
   Component angle differs by 77931.80596639033 kcal/mol...
   Component nb differs by 9.576357123110222 kcal/mol...
   Component torsion differs by 1423.3140917804046 kcal/mol...
Molecule 3500 has energy difference of 137819.0456739933 kcal/mol; out of tolerance.
   Component bond differs by 8539.748068063884 kcal/mol...
   Component angle differs by 122232.03953482759 kcal/mol...
   Component nb differs by 13.24443637290337 kcal/mol...
   Component torsion differs by 7060.502507474746 kcal/mol...
Molecule 3503 has energy difference of 55946.37732062365 kcal/mol; out of tolerance.
   Component bond differs by 3269.117095927201 kcal/mol...
   Component angle differs by 51027.32463716065 kcal/mol...
   Component torsion differs by 1653.6614730976992 kcal/mol...
Molecule 3505 has energy difference of 94888.80707910964 kcal/mol; out of tolerance.
   Component bond differs by 5472.167996261884 kcal/mol...
   Component angle differs by 84442.34962982128 kcal/mol...
   Component torsion differs by 4977.456394671738 kcal/mol...
Molecule 3507 has energy difference of 122570.45710274314 kcal/mol; out of tolerance.
   Component bond differs by 7307.165097380687 kcal/mol...
   Component angle differs by 110467.5921802765 kcal/mol...
   Component torsion differs by 4797.642053706764 kcal/mol...
Molecule 3508 has energy difference of 139422.49767735592 kcal/mol; out of tolerance.
   Component bond differs by 8984.169343519849 kcal/mol...
   Component angle differs by 126890.67488936697 kcal/mol...
   Component nb differs by 139.26846717066474 kcal/mol...
   Component torsion differs by 3686.921911639768 kcal/mol...
Molecule 3509 has energy difference of 104795.94318209574 kcal/mol; out of tolerance.
   Component bond differs by 6383.407442563381 kcal/mol...
   Component angle differs by 95422.41517445825 kcal/mol...
   Component nb differs by 4.672790695107249 kcal/mol...
   Component torsion differs by 2994.7933557692145 kcal/mol...
Molecule 3510 has energy difference of 137863.91493986003 kcal/mol; out of tolerance.
   Component bond differs by 10000.54739602103 kcal/mol...
   Component angle differs by 118542.13620380394 kcal/mol...
   Component nb differs by 21.10374626714154 kcal/mol...
   Component torsion differs by 9342.335086302215 kcal/mol...
Molecule 3511 has energy difference of 109558.05836201564 kcal/mol; out of tolerance.
   Component bond differs by 6739.605675166137 kcal/mol...
   Component angle differs by 99401.827611427 kcal/mol...
   Component torsion differs by 3419.4752427434482 kcal/mol...
Molecule 3512 has energy difference of 105983.29941439454 kcal/mol; out of tolerance.
   Component bond differs by 7232.565592659301 kcal/mol...
   Component angle differs by 93999.77799755956 kcal/mol...
   Component nb differs by 18.680475415555698 kcal/mol...
   Component torsion differs by 4769.636299591238 kcal/mol...
Molecule 3514 has energy difference of 103419.91837758923 kcal/mol; out of tolerance.
   Component bond differs by 6297.64374783594 kcal/mol...
   Component angle differs by 92275.10126692579 kcal/mol...
   Component nb differs by 7.1477228771882695 kcal/mol...
   Component torsion differs by 4854.321085704672 kcal/mol...
Molecule 3515 has energy difference of 149629.23572220976 kcal/mol; out of tolerance.
   Component bond differs by 7837.85919188635 kcal/mol...
   Component angle differs by 137024.06673622006 kcal/mol...
   Component nb differs by 28.84879756948766 kcal/mol...
   Component torsion differs by 4796.158591672863 kcal/mol...
Molecule 3516 has energy difference of 49590.30855913687 kcal/mol; out of tolerance.
   Component bond differs by 3759.5234735317426 kcal/mol...
   Component angle differs by 42229.74577481929 kcal/mol...
   Component torsion differs by 3599.933280069955 kcal/mol...
Molecule 3517 has energy difference of 126557.85791606389 kcal/mol; out of tolerance.
   Component bond differs by 6227.679477621682 kcal/mol...
   Component angle differs by 115492.45901252213 kcal/mol...
   Component nb differs by 5.763919817574102 kcal/mol...
   Component torsion differs by 4843.48334573766 kcal/mol...
Molecule 3518 has energy difference of 78888.19518115406 kcal/mol; out of tolerance.
   Component bond differs by 3488.7597454669944 kcal/mol...
   Component angle differs by 74510.72395101955 kcal/mol...
   Component nb differs by 101.8832460755802 kcal/mol...
   Component torsion differs by 990.5947307430916 kcal/mol...
Molecule 3520 has energy difference of 79162.20117703262 kcal/mol; out of tolerance.
   Component bond differs by 5150.975743374276 kcal/mol...
   Component angle differs by 69189.10404102778 kcal/mol...
   Component torsion differs by 4821.718795479779 kcal/mol...
Molecule 3521 has energy difference of 142116.98729703168 kcal/mol; out of tolerance.
   Component bond differs by 9375.178027483455 kcal/mol...
   Component angle differs by 130306.11895844118 kcal/mol...
   Component nb differs by 60.95043332290512 kcal/mol...
   Component torsion differs by 2496.6407444299743 kcal/mol...
Molecule 3522 has energy difference of 62313.494546597176 kcal/mol; out of tolerance.
   Component bond differs by 3705.4253648131285 kcal/mol...
   Component angle differs by 56971.70654518008 kcal/mol...
   Component nb differs by 8.155456539120006 kcal/mol...
   Component torsion differs by 1644.5180931430805 kcal/mol...
Molecule 3524 has energy difference of 106650.6192621919 kcal/mol; out of tolerance.
   Component bond differs by 5821.511109797958 kcal/mol...
   Component angle differs by 98594.8869385379 kcal/mol...
   Component nb differs by 27.44587857973084 kcal/mol...
   Component torsion differs by 2261.667092435769 kcal/mol...
Molecule 3528 has energy difference of 76688.64519432855 kcal/mol; out of tolerance.
   Component bond differs by 4934.462603939305 kcal/mol...
   Component angle differs by 67376.87721428246 kcal/mol...
   Component torsion differs by 4375.968433754353 kcal/mol...
Molecule 3529 has energy difference of 136202.49678563033 kcal/mol; out of tolerance.
   Component bond differs by 7245.851640450534 kcal/mol...
   Component angle differs by 124912.6407508679 kcal/mol...
   Component nb differs by 6.36992096221844 kcal/mol...
   Component torsion differs by 4050.3743152741354 kcal/mol...
Molecule 3535 has energy difference of 76149.23599479003 kcal/mol; out of tolerance.
   Component bond differs by 4313.047973670825 kcal/mol...
   Component angle differs by 70254.32835432327 kcal/mol...
   Component nb differs by 18.110859650812586 kcal/mol...
   Component torsion differs by 1599.970526446737 kcal/mol...
Molecule 3536 has energy difference of 66090.97766105198 kcal/mol; out of tolerance.
   Component bond differs by 4609.886247967438 kcal/mol...
   Component angle differs by 57258.41695566959 kcal/mol...
   Component torsion differs by 4221.704589359549 kcal/mol...
Molecule 3540 has energy difference of 146643.11412759774 kcal/mol; out of tolerance.
   Component bond differs by 9580.236358979106 kcal/mol...
   Component angle differs by 134771.1209468 kcal/mol...
   Component nb differs by 9.559189041046777 kcal/mol...
   Component torsion differs by 2301.3160108597012 kcal/mol...
Molecule 3542 has energy difference of 83977.05367287282 kcal/mol; out of tolerance.
   Component bond differs by 4465.653623671322 kcal/mol...
   Component angle differs by 78609.92953269585 kcal/mol...
   Component nb differs by 5.098105181607233 kcal/mol...
   Component torsion differs by 906.5686216872499 kcal/mol...
Molecule 3545 has energy difference of 80271.63484479365 kcal/mol; out of tolerance.
   Component bond differs by 4259.081353207281 kcal/mol...
   Component angle differs by 73521.68257235734 kcal/mol...
   Component nb differs by 111.44599642716159 kcal/mol...
   Component torsion differs by 2602.3169156561953 kcal/mol...
Molecule 3547 has energy difference of 175753.53607509803 kcal/mol; out of tolerance.
   Component bond differs by 9991.911982022279 kcal/mol...
   Component angle differs by 162147.73687849133 kcal/mol...
   Component nb differs by 17.728039265470343 kcal/mol...
   Component torsion differs by 3631.6152538498573 kcal/mol...
Molecule 3549 has energy difference of 141549.10718003934 kcal/mol; out of tolerance.
   Component bond differs by 7971.526444262232 kcal/mol...
   Component angle differs by 129879.60086494665 kcal/mol...
   Component nb differs by 124.15649595139755 kcal/mol...
   Component torsion differs by 3822.1363667818528 kcal/mol...
Molecule 3550 has energy difference of 90400.74557007219 kcal/mol; out of tolerance.
   Component bond differs by 6710.53152881926 kcal/mol...
   Component angle differs by 81548.27985075396 kcal/mol...
   Component nb differs by 6.009923279870596 kcal/mol...
   Component torsion differs by 2147.944113778842 kcal/mol...
Molecule 3552 has energy difference of 148748.14863714422 kcal/mol; out of tolerance.
   Component bond differs by 9111.969338436444 kcal/mol...
   Component angle differs by 136395.48160109177 kcal/mol...
   Component nb differs by 21.53089814871104 kcal/mol...
   Component torsion differs by 3262.2285957647237 kcal/mol...
Molecule 3556 has energy difference of 120877.0392036164 kcal/mol; out of tolerance.
   Component bond differs by 7605.266309837314 kcal/mol...
   Component angle differs by 108654.94965039437 kcal/mol...
   Component torsion differs by 4620.005094663753 kcal/mol...
Molecule 3557 has energy difference of 91656.67572678241 kcal/mol; out of tolerance.
   Component bond differs by 5832.62210925827 kcal/mol...
   Component angle differs by 80999.65906151026 kcal/mol...
   Component nb differs by 6.843614914660814 kcal/mol...
   Component torsion differs by 4831.23817092854 kcal/mol...
Molecule 3558 has energy difference of 172147.10696010067 kcal/mol; out of tolerance.
   Component bond differs by 12782.457517363815 kcal/mol...
   Component angle differs by 155845.92667933472 kcal/mol...
   Component nb differs by 16.048089540457692 kcal/mol...
   Component torsion differs by 3534.770852942629 kcal/mol...
Molecule 3560 has energy difference of 70457.84344665338 kcal/mol; out of tolerance.
   Component bond differs by 3944.046131891273 kcal/mol...
   Component angle differs by 63731.32719686044 kcal/mol...
   Component torsion differs by 2785.6914978264654 kcal/mol...
Molecule 3563 has energy difference of 80436.69124016995 kcal/mol; out of tolerance.
   Component bond differs by 5503.803784337055 kcal/mol...
   Component angle differs by 71743.330436659 kcal/mol...
   Component nb differs by 9.925430710361779 kcal/mol...
   Component torsion differs by 3199.4824498842518 kcal/mol...
Molecule 3565 has energy difference of 49430.058708300894 kcal/mol; out of tolerance.
   Component bond differs by 3221.9287179617218 kcal/mol...
   Component angle differs by 44937.991161280384 kcal/mol...
   Component torsion differs by 1273.5455432534277 kcal/mol...
Molecule 3566 has energy difference of 168740.7747552961 kcal/mol; out of tolerance.
   Component bond differs by 10749.585583836562 kcal/mol...
   Component angle differs by 153159.42715803167 kcal/mol...
   Component torsion differs by 4835.704657183337 kcal/mol...
Molecule 3569 has energy difference of 110085.25562677554 kcal/mol; out of tolerance.
   Component bond differs by 7158.260432181128 kcal/mol...
   Component angle differs by 99828.05077665496 kcal/mol...
   Component nb differs by 6.0634056379191925 kcal/mol...
   Component torsion differs by 3105.007823577365 kcal/mol...
Molecule 3570 has energy difference of 49071.301504725954 kcal/mol; out of tolerance.
   Component bond differs by 3473.75230246271 kcal/mol...
   Component angle differs by 43304.11284796265 kcal/mol...
   Component nb differs by 6.524908102713636 kcal/mol...
   Component torsion differs by 2299.9612624033066 kcal/mol...
Molecule 3575 has energy difference of 75418.3494085957 kcal/mol; out of tolerance.
   Component bond differs by 5604.670472462358 kcal/mol...
   Component angle differs by 66399.19800599542 kcal/mol...
   Component nb differs by 20.079112902223677 kcal/mol...
   Component torsion differs by 3434.5600430401655 kcal/mol...
Molecule 3576 has energy difference of 160778.81252720533 kcal/mol; out of tolerance.
   Component bond differs by 9771.228717481765 kcal/mol...
   Component angle differs by 149847.07219784363 kcal/mol...
   Component torsion differs by 1163.1774110486188 kcal/mol...
Molecule 3577 has energy difference of 37156.149450839686 kcal/mol; out of tolerance.
   Component bond differs by 2365.3796966624773 kcal/mol...
   Component angle differs by 33176.20511094071 kcal/mol...
   Component torsion differs by 1614.075857282025 kcal/mol...
Molecule 3579 has energy difference of 113558.38401509642 kcal/mol; out of tolerance.
   Component bond differs by 7032.675446135547 kcal/mol...
   Component angle differs by 105571.15156852949 kcal/mol...
   Component nb differs by 13.638610887088994 kcal/mol...
   Component torsion differs by 968.1956113184897 kcal/mol...
Molecule 3583 has energy difference of 115450.93910679713 kcal/mol; out of tolerance.
   Component bond differs by 6727.922809301597 kcal/mol...
   Component angle differs by 105327.53888638294 kcal/mol...
   Component nb differs by 22.574145309195686 kcal/mol...
   Component torsion differs by 3418.051556421791 kcal/mol...
Molecule 3585 has energy difference of 164328.0750364084 kcal/mol; out of tolerance.
   Component bond differs by 9282.402915095146 kcal/mol...
   Component angle differs by 149221.39663139204 kcal/mol...
   Component nb differs by 49.07834475533887 kcal/mol...
   Component torsion differs by 5873.353834676561 kcal/mol...
Molecule 3587 has energy difference of 126747.83828184761 kcal/mol; out of tolerance.
   Component bond differs by 7926.885598444404 kcal/mol...
   Component angle differs by 114775.19505374359 kcal/mol...
   Component nb differs by 5.382097810331574 kcal/mol...
   Component torsion differs by 4051.139727469942 kcal/mol...
Molecule 3588 has energy difference of 98949.65841862747 kcal/mol; out of tolerance.
   Component bond differs by 5903.391142265007 kcal/mol...
   Component angle differs by 92122.25008560262 kcal/mol...
   Component nb differs by 14.938802713667744 kcal/mol...
   Component torsion differs by 938.955993473519 kcal/mol...
Molecule 3589 has energy difference of 115367.73792632477 kcal/mol; out of tolerance.
   Component bond differs by 7427.545316403086 kcal/mol...
   Component angle differs by 105861.87313134715 kcal/mol...
   Component nb differs by 4.639416319998963 kcal/mol...
   Component torsion differs by 2082.958894894527 kcal/mol...
Molecule 3595 has energy difference of 118431.26827177047 kcal/mol; out of tolerance.
   Component bond differs by 7579.0554968443175 kcal/mol...
   Component angle differs by 107122.6470952768 kcal/mol...
   Component nb differs by 17.09688373816197 kcal/mol...
   Component torsion differs by 3746.662563387529 kcal/mol...
Molecule 3599 has energy difference of 105517.10492411435 kcal/mol; out of tolerance.
   Component bond differs by 7423.896124338802 kcal/mol...
   Component angle differs by 94325.65723256631 kcal/mol...
   Component nb differs by 10.085146887412794 kcal/mol...
   Component torsion differs by 3777.6367140966377 kcal/mol...
Molecule 3600 has energy difference of 165691.99695146855 kcal/mol; out of tolerance.
   Component bond differs by 8716.575262568214 kcal/mol...
   Component angle differs by 154627.3779551519 kcal/mol...
   Component nb differs by 33.51538549575374 kcal/mol...
   Component torsion differs by 2381.559119244198 kcal/mol...
Molecule 3601 has energy difference of 74832.4876095909 kcal/mol; out of tolerance.
   Component bond differs by 4453.046341739441 kcal/mol...
   Component angle differs by 67821.24224366366 kcal/mol...
   Component torsion differs by 2556.195413157069 kcal/mol...
Molecule 3602 has energy difference of 109551.8827483142 kcal/mol; out of tolerance.
   Component bond differs by 6130.113636388816 kcal/mol...
   Component angle differs by 98967.56014230085 kcal/mol...
   Component torsion differs by 4454.830686542607 kcal/mol...
Molecule 3604 has energy difference of 97725.49527281802 kcal/mol; out of tolerance.
   Component bond differs by 6432.906022021703 kcal/mol...
   Component angle differs by 85510.54873150772 kcal/mol...
   Component torsion differs by 5780.489813261755 kcal/mol...
Molecule 3605 has energy difference of 118572.54720533529 kcal/mol; out of tolerance.
   Component bond differs by 7958.266893907717 kcal/mol...
   Component angle differs by 105151.10973602773 kcal/mol...
   Component nb differs by 12.245063450683592 kcal/mol...
   Component torsion differs by 5475.415638850526 kcal/mol...
Molecule 3606 has energy difference of 148705.54490855386 kcal/mol; out of tolerance.
   Component bond differs by 8387.013462848934 kcal/mol...
   Component angle differs by 134831.0959948224 kcal/mol...
   Component nb differs by 7.05188879650976 kcal/mol...
   Component torsion differs by 5494.487339678995 kcal/mol...
Molecule 3608 has energy difference of 103603.57018707169 kcal/mol; out of tolerance.
   Component bond differs by 5746.9038721734405 kcal/mol...
   Component angle differs by 93849.29022331772 kcal/mol...
   Component torsion differs by 4011.3524103255595 kcal/mol...
Molecule 3611 has energy difference of 212397.2410064497 kcal/mol; out of tolerance.
   Component bond differs by 11994.910456653835 kcal/mol...
   Component angle differs by 198929.03198814398 kcal/mol...
   Component nb differs by 44.98235582399284 kcal/mol...
   Component torsion differs by 1518.280917475894 kcal/mol...
Molecule 3612 has energy difference of 147825.11293274385 kcal/mol; out of tolerance.
   Component bond differs by 8223.92574201379 kcal/mol...
   Component angle differs by 136650.8741084366 kcal/mol...
   Component nb differs by 12.341585784109826 kcal/mol...
   Component torsion differs by 2962.6546680775677 kcal/mol...
Molecule 3618 has energy difference of 136899.77564988853 kcal/mol; out of tolerance.
   Component bond differs by 7187.385674323211 kcal/mol...
   Component angle differs by 127837.32327268958 kcal/mol...
   Component nb differs by 8.311232181427982 kcal/mol...
   Component torsion differs by 1883.3779350571506 kcal/mol...
Molecule 3621 has energy difference of 113355.43046621853 kcal/mol; out of tolerance.
   Component bond differs by 7794.963537306187 kcal/mol...
   Component angle differs by 100774.08842770441 kcal/mol...
   Component torsion differs by 4785.8355598048865 kcal/mol...
Molecule 3624 has energy difference of 66279.6274205521 kcal/mol; out of tolerance.
   Component bond differs by 4169.375945101051 kcal/mol...
   Component angle differs by 58916.64586561749 kcal/mol...
   Component nb differs by 6.3605991382147735 kcal/mol...
   Component torsion differs by 3199.9662089717776 kcal/mol...
Molecule 3626 has energy difference of 159753.33297894438 kcal/mol; out of tolerance.
   Component bond differs by 8987.163555115872 kcal/mol...
   Component angle differs by 148684.94517083492 kcal/mol...
   Component nb differs by 107.80639312806309 kcal/mol...
   Component torsion differs by 2189.030646121638 kcal/mol...
Molecule 3627 has energy difference of 141210.84843999328 kcal/mol; out of tolerance.
   Component bond differs by 8799.66992196047 kcal/mol...
   Component angle differs by 128442.05058517742 kcal/mol...
   Component torsion differs by 3972.796961939741 kcal/mol...
Molecule 3628 has energy difference of 140802.00622729887 kcal/mol; out of tolerance.
   Component bond differs by 7761.54979556888 kcal/mol...
   Component angle differs by 129443.71779793073 kcal/mol...
   Component nb differs by 137.9330798266872 kcal/mol...
   Component torsion differs by 3734.6717136259394 kcal/mol...
Molecule 3631 has energy difference of 115778.66193258646 kcal/mol; out of tolerance.
   Component bond differs by 6584.49540644271 kcal/mol...
   Component angle differs by 104599.51533592958 kcal/mol...
   Component nb differs by 15.036654762059342 kcal/mol...
   Component torsion differs by 4609.687844976229 kcal/mol...
Molecule 3632 has energy difference of 144336.86115292262 kcal/mol; out of tolerance.
   Component bond differs by 9009.165249366193 kcal/mol...
   Component angle differs by 131587.06614021788 kcal/mol...
   Component nb differs by 17.94780169733687 kcal/mol...
   Component torsion differs by 3758.5775650358705 kcal/mol...
Molecule 3633 has energy difference of 108030.41509056733 kcal/mol; out of tolerance.
   Component bond differs by 6081.147091119194 kcal/mol...
   Component angle differs by 101266.3116470912 kcal/mol...
   Component nb differs by 190.5750955443965 kcal/mol...
   Component torsion differs by 873.5314479013238 kcal/mol...
Molecule 3634 has energy difference of 78310.87744262572 kcal/mol; out of tolerance.
   Component bond differs by 5858.210837648068 kcal/mol...
   Component angle differs by 68047.74193430228 kcal/mol...
   Component nb differs by 4.10775679624891 kcal/mol...
   Component torsion differs by 4409.032427471619 kcal/mol...
Molecule 3639 has energy difference of 121202.17548473147 kcal/mol; out of tolerance.
   Component bond differs by 5870.176033482808 kcal/mol...
   Component angle differs by 112388.896538034 kcal/mol...
   Component nb differs by 4.927854489843485 kcal/mol...
   Component torsion differs by 2948.030767704518 kcal/mol...
Molecule 3642 has energy difference of 115280.89580748582 kcal/mol; out of tolerance.
   Component bond differs by 6263.483740610257 kcal/mol...
   Component angle differs by 107409.4281481857 kcal/mol...
   Component nb differs by 11.08928003991536 kcal/mol...
   Component torsion differs by 1619.0731987297781 kcal/mol...
Molecule 3643 has energy difference of 62037.66310238121 kcal/mol; out of tolerance.
   Component bond differs by 3448.486060347782 kcal/mol...
   Component angle differs by 56998.34031984635 kcal/mol...
   Component nb differs by 9.161849173924537 kcal/mol...
   Component torsion differs by 1599.9985713610054 kcal/mol...
Molecule 3645 has energy difference of 120206.51084575136 kcal/mol; out of tolerance.
   Component bond differs by 8234.083582622216 kcal/mol...
   Component angle differs by 107369.19098204927 kcal/mol...
   Component nb differs by 10.100145375449761 kcal/mol...
   Component torsion differs by 4613.336426455321 kcal/mol...
Molecule 3646 has energy difference of 156718.59128503478 kcal/mol; out of tolerance.
   Component bond differs by 7715.109613112936 kcal/mol...
   Component angle differs by 144293.5024077854 kcal/mol...
   Component nb differs by 55.1095453877026 kcal/mol...
   Component torsion differs by 4765.088809524176 kcal/mol...
Molecule 3647 has energy difference of 107244.39798539707 kcal/mol; out of tolerance.
   Component bond differs by 8206.059016649337 kcal/mol...
   Component angle differs by 96015.54146209412 kcal/mol...
   Component nb differs by 56.66989890255582 kcal/mol...
   Component torsion differs by 3079.467405556161 kcal/mol...
Molecule 3651 has energy difference of 128399.74530027271 kcal/mol; out of tolerance.
   Component bond differs by 8226.990109512955 kcal/mol...
   Component angle differs by 117018.33098742407 kcal/mol...
   Component nb differs by 7.87280252283984 kcal/mol...
   Component torsion differs by 3162.29700585855 kcal/mol...
Molecule 3653 has energy difference of 123513.11397910125 kcal/mol; out of tolerance.
   Component bond differs by 8485.427405061448 kcal/mol...
   Component angle differs by 113577.87562091884 kcal/mol...
   Component nb differs by 24.147775401433144 kcal/mol...
   Component torsion differs by 1473.958728522393 kcal/mol...
Molecule 3654 has energy difference of 155415.46292144363 kcal/mol; out of tolerance.
   Component bond differs by 9126.626299962008 kcal/mol...
   Component angle differs by 138279.49237320636 kcal/mol...
   Component nb differs by 34.046687400546354 kcal/mol...
   Component torsion differs by 8043.390935675814 kcal/mol...
Molecule 3656 has energy difference of 81671.57333381387 kcal/mol; out of tolerance.
   Component bond differs by 5492.054187735294 kcal/mol...
   Component angle differs by 72356.20170188423 kcal/mol...
   Component nb differs by 9.11717805966012 kcal/mol...
   Component torsion differs by 3832.434622254006 kcal/mol...
Molecule 3658 has energy difference of 105567.91981201876 kcal/mol; out of tolerance.
   Component bond differs by 6641.461013825844 kcal/mol...
   Component angle differs by 96761.63348373462 kcal/mol...
   Component nb differs by 9.082671675114701 kcal/mol...
   Component torsion differs by 2173.9079861334208 kcal/mol...
Molecule 3659 has energy difference of 120897.74599055092 kcal/mol; out of tolerance.
   Component bond differs by 8267.157343032128 kcal/mol...
   Component angle differs by 109407.21478948332 kcal/mol...
   Component nb differs by 8.285735471151106 kcal/mol...
   Component torsion differs by 3231.6595935066402 kcal/mol...
Molecule 3663 has energy difference of 145645.1716677631 kcal/mol; out of tolerance.
   Component bond differs by 8824.658720434314 kcal/mol...
   Component angle differs by 131367.49821923085 kcal/mol...
   Component nb differs by 6.10974850804349 kcal/mol...
   Component torsion differs by 5459.124476605969 kcal/mol...
Molecule 3665 has energy difference of 181331.949590124 kcal/mol; out of tolerance.
   Component bond differs by 9405.533946376847 kcal/mol...
   Component angle differs by 164417.18745636172 kcal/mol...
   Component nb differs by 14.27633155746399 kcal/mol...
   Component torsion differs by 7523.504518942908 kcal/mol...
Molecule 3667 has energy difference of 140698.3441320717 kcal/mol; out of tolerance.
   Component bond differs by 7234.373974135956 kcal/mol...
   Component angle differs by 129581.17036448752 kcal/mol...
   Component nb differs by 18.74536229387445 kcal/mol...
   Component torsion differs by 3901.5451557421175 kcal/mol...
Molecule 3668 has energy difference of 101340.606333059 kcal/mol; out of tolerance.
   Component bond differs by 7364.202300905754 kcal/mol...
   Component angle differs by 89241.97951853246 kcal/mol...
   Component nb differs by 9.005284940793546 kcal/mol...
   Component torsion differs by 4743.429798561575 kcal/mol...
Molecule 3670 has energy difference of 120650.85847866084 kcal/mol; out of tolerance.
   Component bond differs by 6865.238142290636 kcal/mol...
   Component angle differs by 111989.29133312555 kcal/mol...
   Component nb differs by 11.822505794745103 kcal/mol...
   Component torsion differs by 1808.1515090394148 kcal/mol...
Molecule 3673 has energy difference of 126050.95327618503 kcal/mol; out of tolerance.
   Component bond differs by 8390.464845468 kcal/mol...
   Component angle differs by 110835.38915929689 kcal/mol...
   Component nb differs by 7.472264215133546 kcal/mol...
   Component torsion differs by 6832.571535635294 kcal/mol...
Molecule 3674 has energy difference of 79552.57549527868 kcal/mol; out of tolerance.
   Component bond differs by 5928.877053328168 kcal/mol...
   Component angle differs by 70242.78589062586 kcal/mol...
   Component nb differs by 6.733795959252755 kcal/mol...
   Component torsion differs by 3387.646347283904 kcal/mol...
Molecule 3675 has energy difference of 91804.83908826156 kcal/mol; out of tolerance.
   Component bond differs by 5346.0144497750325 kcal/mol...
   Component angle differs by 86040.01443665323 kcal/mol...
   Component nb differs by 8.786962178052239 kcal/mol...
   Component torsion differs by 427.5971640113684 kcal/mol...
Molecule 3679 has energy difference of 86257.43045394211 kcal/mol; out of tolerance.
   Component bond differs by 5372.562613384432 kcal/mol...
   Component angle differs by 79435.06668325167 kcal/mol...
   Component nb differs by 10.576680453656294 kcal/mol...
   Component torsion differs by 1460.3778377596645 kcal/mol...
Molecule 3680 has energy difference of 88496.51825919954 kcal/mol; out of tolerance.
   Component bond differs by 3829.2801332520344 kcal/mol...
   Component angle differs by 81448.22860693473 kcal/mol...
   Component torsion differs by 3216.7796643195456 kcal/mol...
Molecule 3682 has energy difference of 134859.07082948714 kcal/mol; out of tolerance.
   Component bond differs by 6748.637020885584 kcal/mol...
   Component angle differs by 124342.92482314874 kcal/mol...
   Component nb differs by 11.119785629625792 kcal/mol...
   Component torsion differs by 3778.628771082416 kcal/mol...
Molecule 3683 has energy difference of 60521.18133287687 kcal/mol; out of tolerance.
   Component bond differs by 3491.5917425344246 kcal/mol...
   Component angle differs by 54632.8601077975 kcal/mol...
   Component torsion differs by 2399.999564806487 kcal/mol...
Molecule 3684 has energy difference of 108767.59321858575 kcal/mol; out of tolerance.
   Component bond differs by 7926.502198440706 kcal/mol...
   Component angle differs by 95880.0193263699 kcal/mol...
   Component nb differs by 42.03261415035445 kcal/mol...
   Component torsion differs by 5003.104307925506 kcal/mol...
Molecule 3685 has energy difference of 89956.89338578653 kcal/mol; out of tolerance.
   Component bond differs by 4854.876613175236 kcal/mol...
   Component angle differs by 84195.83824425322 kcal/mol...
   Component nb differs by 8.428945763273669 kcal/mol...
   Component torsion differs by 914.607474121355 kcal/mol...
Molecule 3686 has energy difference of 92099.39450750095 kcal/mol; out of tolerance.
   Component bond differs by 5251.856898775185 kcal/mol...
   Component angle differs by 86279.00438787445 kcal/mol...
   Component nb differs by 144.85805967595107 kcal/mol...
   Component torsion differs by 713.3912805272747 kcal/mol...
Molecule 3688 has energy difference of 84006.29217790086 kcal/mol; out of tolerance.
   Component bond differs by 4590.164621384785 kcal/mol...
   Component angle differs by 79544.65152112949 kcal/mol...
   Component nb differs by 211.39164968497337 kcal/mol...
   Component torsion differs by 82.86768507154798 kcal/mol...
Molecule 3690 has energy difference of 127714.19486192061 kcal/mol; out of tolerance.
   Component bond differs by 7110.625853741397 kcal/mol...
   Component angle differs by 118282.02030681814 kcal/mol...
   Component nb differs by 23.017703295154725 kcal/mol...
   Component torsion differs by 2344.5664046562356 kcal/mol...
Molecule 3692 has energy difference of 175466.14056461843 kcal/mol; out of tolerance.
   Component bond differs by 10649.736019906955 kcal/mol...
   Component angle differs by 159411.88108299262 kcal/mol...
   Component nb differs by 22.730123552351955 kcal/mol...
   Component torsion differs by 5427.25358527118 kcal/mol...
Molecule 3695 has energy difference of 135472.8249561366 kcal/mol; out of tolerance.
   Component bond differs by 8802.314839653322 kcal/mol...
   Component angle differs by 121139.33429414078 kcal/mol...
   Component nb differs by 30.96426013392109 kcal/mol...
   Component torsion differs by 5562.14008247643 kcal/mol...
Molecule 3698 has energy difference of 116660.50163057022 kcal/mol; out of tolerance.
   Component bond differs by 6446.040334143837 kcal/mol...
   Component angle differs by 108004.0247620637 kcal/mol...
   Component nb differs by 8.761976229592321 kcal/mol...
   Component torsion differs by 2219.1985105922668 kcal/mol...
Molecule 3701 has energy difference of 101601.17774159773 kcal/mol; out of tolerance.
   Component bond differs by 8395.686998877232 kcal/mol...
   Component angle differs by 89412.70184974097 kcal/mol...
   Component nb differs by 5.624433693999427 kcal/mol...
   Component torsion differs by 3798.4133266735203 kcal/mol...
Molecule 3702 has energy difference of 76073.05046126821 kcal/mol; out of tolerance.
   Component bond differs by 4305.843964651835 kcal/mol...
   Component angle differs by 70183.68527623621 kcal/mol...
   Component nb differs by 16.44078970299964 kcal/mol...
   Component torsion differs by 1599.9620100831614 kcal/mol...
Molecule 3703 has energy difference of 89078.78379478988 kcal/mol; out of tolerance.
   Component bond differs by 6532.583354429498 kcal/mol...
   Component angle differs by 80973.4058844975 kcal/mol...
   Component nb differs by 8.621675078393201 kcal/mol...
   Component torsion differs by 1581.416230941258 kcal/mol...
Molecule 3704 has energy difference of 73522.09224010233 kcal/mol; out of tolerance.
   Component bond differs by 4693.8651301905 kcal/mol...
   Component angle differs by 65459.533746793175 kcal/mol...
   Component nb differs by 4.185937765267923 kcal/mol...
   Component torsion differs by 3372.8793008839134 kcal/mol...
Molecule 3706 has energy difference of 108393.01625179153 kcal/mol; out of tolerance.
   Component bond differs by 6143.314031092373 kcal/mol...
   Component angle differs by 98238.44037107221 kcal/mol...
   Component torsion differs by 4013.905426571258 kcal/mol...
Molecule 3709 has energy difference of 102642.85427303583 kcal/mol; out of tolerance.
   Component bond differs by 4904.605511410596 kcal/mol...
   Component angle differs by 93919.07622165943 kcal/mol...
   Component torsion differs by 3820.2288160917255 kcal/mol...
Molecule 3710 has energy difference of 54734.736688986355 kcal/mol; out of tolerance.
   Component bond differs by 3061.154876857275 kcal/mol...
   Component angle differs by 49876.82147160992 kcal/mol...
   Component torsion differs by 1799.9874397836 kcal/mol...
Molecule 3714 has energy difference of 64793.05299573216 kcal/mol; out of tolerance.
   Component bond differs by 3846.3771363508486 kcal/mol...
   Component angle differs by 58152.24220177673 kcal/mol...
   Component nb differs by 5.517368724525492 kcal/mol...
   Component torsion differs by 2799.951026329109 kcal/mol...
Molecule 3715 has energy difference of 123400.67062128753 kcal/mol; out of tolerance.
   Component bond differs by 6705.477629420382 kcal/mol...
   Component angle differs by 113693.86420704877 kcal/mol...
   Component nb differs by 9.591154973548763 kcal/mol...
   Component torsion differs by 3010.9199397919197 kcal/mol...
Molecule 3716 has energy difference of 98132.84618489168 kcal/mol; out of tolerance.
   Component bond differs by 8022.446617472312 kcal/mol...
   Component angle differs by 86844.04625225792 kcal/mol...
   Component nb differs by 11.4202256125952 kcal/mol...
   Component torsion differs by 3277.773540774028 kcal/mol...
Molecule 3717 has energy difference of 126426.35723348717 kcal/mol; out of tolerance.
   Component bond differs by 6291.094301765505 kcal/mol...
   Component angle differs by 118712.41482113898 kcal/mol...
   Component nb differs by 22.0220246460836 kcal/mol...
   Component torsion differs by 1444.8701352287696 kcal/mol...
Molecule 3718 has energy difference of 167447.13040303416 kcal/mol; out of tolerance.
   Component bond differs by 10174.92138626354 kcal/mol...
   Component angle differs by 151197.20178259563 kcal/mol...
   Component nb differs by 10.775221325395494 kcal/mol...
   Component torsion differs by 6085.782455500367 kcal/mol...
Molecule 3719 has energy difference of 53571.00975217251 kcal/mol; out of tolerance.
   Component bond differs by 3161.303139630624 kcal/mol...
   Component angle differs by 48041.09001439397 kcal/mol...
   Component nb differs by 29.376497835989042 kcal/mol...
   Component torsion differs by 2397.993095983913 kcal/mol...
Molecule 3720 has energy difference of 115547.49102156813 kcal/mol; out of tolerance.
   Component bond differs by 6759.966420434697 kcal/mol...
   Component angle differs by 103950.69667674298 kcal/mol...
   Component nb differs by 17.477476454805988 kcal/mol...
   Component torsion differs by 4854.305400845258 kcal/mol...
Molecule 3721 has energy difference of 143460.67574665046 kcal/mol; out of tolerance.
   Component bond differs by 9889.666465870301 kcal/mol...
   Component angle differs by 129143.53530663665 kcal/mol...
   Component nb differs by 66.30162447152081 kcal/mol...
   Component torsion differs by 4493.7755986149905 kcal/mol...
Molecule 3723 has energy difference of 157122.3384294274 kcal/mol; out of tolerance.
   Component bond differs by 10377.94238858184 kcal/mol...
   Component angle differs by 138869.1969883176 kcal/mol...
   Component nb differs by 11.704018947597463 kcal/mol...
   Component torsion differs by 7886.903071475547 kcal/mol...
Molecule 3724 has energy difference of 174376.96707760153 kcal/mol; out of tolerance.
   Component bond differs by 9947.58719960029 kcal/mol...
   Component angle differs by 161621.49732851458 kcal/mol...
   Component nb differs by 34.27301027778589 kcal/mol...
   Component torsion differs by 2842.15555976444 kcal/mol...
Molecule 3727 has energy difference of 143493.07979595783 kcal/mol; out of tolerance.
   Component bond differs by 8943.382581716405 kcal/mol...
   Component angle differs by 129878.8315536112 kcal/mol...
   Component nb differs by 14.438074121545638 kcal/mol...
   Component torsion differs by 4685.30373475176 kcal/mol...
Molecule 3729 has energy difference of 154141.66117971548 kcal/mol; out of tolerance.
   Component bond differs by 8527.561844625654 kcal/mol...
   Component angle differs by 140047.4740597911 kcal/mol...
   Component nb differs by 45.3036862040455 kcal/mol...
   Component torsion differs by 5611.928961502787 kcal/mol...
Molecule 3730 has energy difference of 59277.34505869574 kcal/mol; out of tolerance.
   Component bond differs by 4007.0660011000946 kcal/mol...
   Component angle differs by 52137.34550118093 kcal/mol...
   Component nb differs by 65.00517690133674 kcal/mol...
   Component torsion differs by 3197.9387333160553 kcal/mol...
Molecule 3731 has energy difference of 85376.89904750051 kcal/mol; out of tolerance.
   Component bond differs by 5483.10729321603 kcal/mol...
   Component angle differs by 76806.14904967796 kcal/mol...
   Component nb differs by 5.380142881589843 kcal/mol...
   Component torsion differs by 3093.0228474880964 kcal/mol...
Molecule 3733 has energy difference of 88388.92896114333 kcal/mol; out of tolerance.
   Component bond differs by 4855.597235053293 kcal/mol...
   Component angle differs by 81155.8182428019 kcal/mol...
   Component nb differs by 5.065904763325035 kcal/mol...
   Component torsion differs by 2382.5793880514784 kcal/mol...
Molecule 3735 has energy difference of 114658.56664277616 kcal/mol; out of tolerance.
   Component bond differs by 7103.017966131259 kcal/mol...
   Component angle differs by 105282.78714041541 kcal/mol...
   Component nb differs by 25.467742195809738 kcal/mol...
   Component torsion differs by 2298.229278425298 kcal/mol...
Molecule 3737 has energy difference of 123937.14029199866 kcal/mol; out of tolerance.
   Component bond differs by 8581.765848017229 kcal/mol...
   Component angle differs by 113942.91558151768 kcal/mol...
   Component nb differs by 800.3588230704697 kcal/mol...
   Component torsion differs by 2212.817685534228 kcal/mol...
Molecule 3741 has energy difference of 92452.65396786743 kcal/mol; out of tolerance.
   Component bond differs by 5713.803517918458 kcal/mol...
   Component angle differs by 86087.14212693692 kcal/mol...
   Component nb differs by 8.055847067848651 kcal/mol...
   Component torsion differs by 659.7641700799142 kcal/mol...
Molecule 3742 has energy difference of 131310.30236738877 kcal/mol; out of tolerance.
   Component bond differs by 8307.23931773145 kcal/mol...
   Component angle differs by 116767.0907942335 kcal/mol...
   Component nb differs by 4.569752995426332 kcal/mol...
   Component torsion differs by 6240.542008419233 kcal/mol...
Molecule 3744 has energy difference of 78816.728984265 kcal/mol; out of tolerance.
   Component bond differs by 4214.489061967608 kcal/mol...
   Component angle differs by 73865.67648831097 kcal/mol...
   Component torsion differs by 740.3040968202724 kcal/mol...
Molecule 3745 has energy difference of 168331.7479895758 kcal/mol; out of tolerance.
   Component bond differs by 11720.502078394002 kcal/mol...
   Component angle differs by 147806.0297086625 kcal/mol...
   Component nb differs by 13.463379645034408 kcal/mol...
   Component torsion differs by 8818.679582164315 kcal/mol...
Molecule 3746 has energy difference of 79072.81857486915 kcal/mol; out of tolerance.
   Component bond differs by 4654.936129063562 kcal/mol...
   Component angle differs by 71941.79985322886 kcal/mol...
   Component torsion differs by 2477.504488798287 kcal/mol...
Molecule 3747 has energy difference of 109957.45224015633 kcal/mol; out of tolerance.
   Component bond differs by 7296.553314766693 kcal/mol...
   Component angle differs by 97447.64265461534 kcal/mol...
   Component nb differs by 28.240003012417702 kcal/mol...
   Component torsion differs by 5241.496273786722 kcal/mol...
Molecule 3750 has energy difference of 99424.69399738069 kcal/mol; out of tolerance.
   Component bond differs by 6272.281713556325 kcal/mol...
   Component angle differs by 89072.39386118644 kcal/mol...
   Component nb differs by 4.994934140356128 kcal/mol...
   Component torsion differs by 4085.0133567782887 kcal/mol...
Molecule 3751 has energy difference of 154507.3966078051 kcal/mol; out of tolerance.
   Component bond differs by 8755.508071052744 kcal/mol...
   Component angle differs by 143693.92947313044 kcal/mol...
   Component nb differs by 10.305897606961404 kcal/mol...
   Component torsion differs by 2068.2649612288787 kcal/mol...
Molecule 3753 has energy difference of 128044.55392971393 kcal/mol; out of tolerance.
   Component bond differs by 6755.086226294416 kcal/mol...
   Component angle differs by 119407.81169851845 kcal/mol...
   Component nb differs by 22.155240506444443 kcal/mol...
   Component torsion differs by 1903.8112454074899 kcal/mol...
Molecule 3757 has energy difference of 101047.72260310379 kcal/mol; out of tolerance.
   Component bond differs by 6529.733602929133 kcal/mol...
   Component angle differs by 89911.59280399937 kcal/mol...
   Component nb differs by 8.616772854161844 kcal/mol...
   Component torsion differs by 4615.012969029442 kcal/mol...
Molecule 3758 has energy difference of 106052.79125506972 kcal/mol; out of tolerance.
   Component bond differs by 5791.169815851547 kcal/mol...
   Component angle differs by 96081.8289078054 kcal/mol...
   Component nb differs by 4.181253388980131 kcal/mol...
   Component torsion differs by 4183.973784801743 kcal/mol...
Molecule 3759 has energy difference of 164774.81354648632 kcal/mol; out of tolerance.
   Component bond differs by 10789.594073900149 kcal/mol...
   Component angle differs by 150483.14318940995 kcal/mol...
   Component nb differs by 38.12473620803601 kcal/mol...
   Component torsion differs by 3540.201019384261 kcal/mol...
Molecule 3762 has energy difference of 102043.96242232516 kcal/mol; out of tolerance.
   Component bond differs by 5920.283331781136 kcal/mol...
   Component angle differs by 90227.8205814636 kcal/mol...
   Component torsion differs by 5898.984917667949 kcal/mol...
Molecule 3767 has energy difference of 80664.51651564821 kcal/mol; out of tolerance.
   Component bond differs by 4937.928606680275 kcal/mol...
   Component angle differs by 72819.39138853918 kcal/mol...
   Component nb differs by 5.386360659937241 kcal/mol...
   Component torsion differs by 2912.5828810886933 kcal/mol...
Molecule 3769 has energy difference of 92813.21388492653 kcal/mol; out of tolerance.
   Component bond differs by 5772.8569764925205 kcal/mol...
   Component angle differs by 85825.51220140928 kcal/mol...
   Component torsion differs by 1218.651988278421 kcal/mol...
Molecule 3771 has energy difference of 100258.61618900769 kcal/mol; out of tolerance.
   Component bond differs by 6643.865229916432 kcal/mol...
   Component angle differs by 89122.36420213108 kcal/mol...
   Component nb differs by 13.620183751874373 kcal/mol...
   Component torsion differs by 4506.006940712054 kcal/mol...
Molecule 3776 has energy difference of 132481.8301477473 kcal/mol; out of tolerance.
   Component bond differs by 8292.985574447885 kcal/mol...
   Component angle differs by 118408.27878247517 kcal/mol...
   Component nb differs by 11.770169743651454 kcal/mol...
   Component torsion differs by 5792.335960567936 kcal/mol...
Molecule 3780 has energy difference of 124057.41020448669 kcal/mol; out of tolerance.
   Component bond differs by 7343.8421337267 kcal/mol...
   Component angle differs by 113348.06026867998 kcal/mol...
   Component nb differs by 28.72144065609918 kcal/mol...
   Component torsion differs by 3394.2292427360976 kcal/mol...
Molecule 3781 has energy difference of 72184.84723187528 kcal/mol; out of tolerance.
   Component bond differs by 5441.8810356325 kcal/mol...
   Component angle differs by 65914.59330390488 kcal/mol...
   Component nb differs by 7.815872021955937 kcal/mol...
   Component torsion differs by 836.1887643598395 kcal/mol...
Molecule 3782 has energy difference of 85870.17567907758 kcal/mol; out of tolerance.
   Component bond differs by 5478.969388432775 kcal/mol...
   Component angle differs by 79628.34074695759 kcal/mol...
   Component nb differs by 6.730528337721912 kcal/mol...
   Component torsion differs by 769.5960720249316 kcal/mol...
Molecule 3783 has energy difference of 184826.04508394471 kcal/mol; out of tolerance.
   Component bond differs by 11907.860588469679 kcal/mol...
   Component angle differs by 167800.6724353391 kcal/mol...
   Component nb differs by 28.0914057533224 kcal/mol...
   Component torsion differs by 5145.603465889226 kcal/mol...
Molecule 3785 has energy difference of 156577.4752951851 kcal/mol; out of tolerance.
   Component bond differs by 8574.936193834445 kcal/mol...
   Component angle differs by 143563.13579876654 kcal/mol...
   Component nb differs by 25.44513501001779 kcal/mol...
   Component torsion differs by 4464.84843759413 kcal/mol...
Molecule 3787 has energy difference of 179465.8726573416 kcal/mol; out of tolerance.
   Component bond differs by 9907.874382139 kcal/mol...
   Component angle differs by 168310.09615072786 kcal/mol...
   Component nb differs by 40.423687409771404 kcal/mol...
   Component torsion differs by 1288.3258118845451 kcal/mol...
Molecule 3789 has energy difference of 124458.79589057429 kcal/mol; out of tolerance.
   Component bond differs by 7344.180732213855 kcal/mol...
   Component angle differs by 113681.50966913682 kcal/mol...
   Component nb differs by 21.82770833718895 kcal/mol...
   Component torsion differs by 3454.933197560789 kcal/mol...
Molecule 3793 has energy difference of 74115.52516328107 kcal/mol; out of tolerance.
   Component bond differs by 4456.369279437767 kcal/mol...
   Component angle differs by 64447.60109339995 kcal/mol...
   Component torsion differs by 5209.743628267888 kcal/mol...
Molecule 3794 has energy difference of 158475.6989526957 kcal/mol; out of tolerance.
   Component bond differs by 11290.492294976857 kcal/mol...
   Component angle differs by 144611.39654271392 kcal/mol...
   Component nb differs by 64.34564120227277 kcal/mol...
   Component torsion differs by 2638.155756207184 kcal/mol...
Molecule 3795 has energy difference of 67957.54622935213 kcal/mol; out of tolerance.
   Component bond differs by 4504.951719813258 kcal/mol...
   Component angle differs by 61545.48552149988 kcal/mol...
   Component torsion differs by 1906.1618660414442 kcal/mol...
Molecule 3796 has energy difference of 122691.22018531428 kcal/mol; out of tolerance.
   Component bond differs by 7883.449018139123 kcal/mol...
   Component angle differs by 110419.47975330081 kcal/mol...
   Component nb differs by 14.627733176250103 kcal/mol...
   Component torsion differs by 4402.9191470506075 kcal/mol...
Molecule 3797 has energy difference of 173605.3179824231 kcal/mol; out of tolerance.
   Component bond differs by 11313.41741288286 kcal/mol...
   Component angle differs by 157649.91192141714 kcal/mol...
   Component nb differs by 55.04808441893989 kcal/mol...
   Component torsion differs by 4697.03673254202 kcal/mol...
Molecule 3799 has energy difference of 98686.6941405994 kcal/mol; out of tolerance.
   Component bond differs by 5921.438640597384 kcal/mol...
   Component angle differs by 91170.38207349753 kcal/mol...
   Component nb differs by 23.732927871513883 kcal/mol...
   Component torsion differs by 1618.6063543760022 kcal/mol...
Molecule 3801 has energy difference of 119033.06922557237 kcal/mol; out of tolerance.
   Component bond differs by 7414.220279385593 kcal/mol...
   Component angle differs by 109698.76196387013 kcal/mol...
   Component nb differs by 14.42812304315463 kcal/mol...
   Component torsion differs by 1934.5151053597974 kcal/mol...
Molecule 3803 has energy difference of 71130.30853342937 kcal/mol; out of tolerance.
   Component bond differs by 4527.781882350437 kcal/mol...
   Component angle differs by 65460.82353928993 kcal/mol...
   Component nb differs by 4.606066164551278 kcal/mol...
   Component torsion differs by 1146.3091779535405 kcal/mol...
Molecule 3804 has energy difference of 121891.11726680138 kcal/mol; out of tolerance.
   Component bond differs by 6091.755707023839 kcal/mol...
   Component angle differs by 112606.7305434122 kcal/mol...
   Component nb differs by 13.003104565311533 kcal/mol...
   Component torsion differs by 3205.634120930655 kcal/mol...
Molecule 3806 has energy difference of 166465.21970636872 kcal/mol; out of tolerance.
   Component bond differs by 9261.005609393882 kcal/mol...
   Component angle differs by 153158.8544501556 kcal/mol...
   Component nb differs by 9.277905125834264 kcal/mol...
   Component torsion differs by 4054.6375519450676 kcal/mol...
Molecule 3807 has energy difference of 130604.76850053963 kcal/mol; out of tolerance.
   Component bond differs by 7359.170150059534 kcal/mol...
   Component angle differs by 117939.05870079999 kcal/mol...
   Component nb differs by 35.46363631029366 kcal/mol...
   Component torsion differs by 5342.003285990428 kcal/mol...
Molecule 3808 has energy difference of 75653.21309504779 kcal/mol; out of tolerance.
   Component bond differs by 4765.079365001117 kcal/mol...
   Component angle differs by 68542.37921369683 kcal/mol...
   Component torsion differs by 2349.735456765359 kcal/mol...
Molecule 3810 has energy difference of 142279.27636859458 kcal/mol; out of tolerance.
   Component bond differs by 8093.582403198811 kcal/mol...
   Component angle differs by 129649.11866131898 kcal/mol...
   Component nb differs by 9.974037231500153 kcal/mol...
   Component torsion differs by 4546.549341308269 kcal/mol...
Molecule 3813 has energy difference of 119675.28913615832 kcal/mol; out of tolerance.
   Component bond differs by 5272.021551962838 kcal/mol...
   Component angle differs by 110078.17441222713 kcal/mol...
   Component nb differs by 7.282741570945734 kcal/mol...
   Component torsion differs by 4332.375913539289 kcal/mol...
Molecule 3816 has energy difference of 112742.91624184836 kcal/mol; out of tolerance.
   Component bond differs by 8143.888294866148 kcal/mol...
   Component angle differs by 97576.46900649877 kcal/mol...
   Component nb differs by 8.82140439827494 kcal/mol...
   Component torsion differs by 7031.380344881723 kcal/mol...
Molecule 3817 has energy difference of 128939.33315086417 kcal/mol; out of tolerance.
   Component bond differs by 8903.770545307152 kcal/mol...
   Component angle differs by 116900.3506468345 kcal/mol...
   Component nb differs by 25.977836431544727 kcal/mol...
   Component torsion differs by 3161.1897951540877 kcal/mol...
Molecule 3819 has energy difference of 144197.0415214334 kcal/mol; out of tolerance.
   Component bond differs by 7618.875437393784 kcal/mol...
   Component angle differs by 130867.55837668794 kcal/mol...
   Component nb differs by 13.74648172209276 kcal/mol...
   Component torsion differs by 5724.354189073739 kcal/mol...
Molecule 3820 has energy difference of 30039.960927903674 kcal/mol; out of tolerance.
   Component bond differs by 2448.6770916856995 kcal/mol...
   Component angle differs by 24991.100852510073 kcal/mol...
   Component torsion differs by 2599.9370775387133 kcal/mol...
Molecule 3821 has energy difference of 44630.70909527345 kcal/mol; out of tolerance.
   Component bond differs by 2623.6652852294237 kcal/mol...
   Component angle differs by 40506.591864301714 kcal/mol...
   Component torsion differs by 1500.0026563076328 kcal/mol...
Molecule 3822 has energy difference of 72770.22226613712 kcal/mol; out of tolerance.
   Component bond differs by 5285.659717086533 kcal/mol...
   Component angle differs by 66392.57778508402 kcal/mol...
   Component torsion differs by 1095.9100911157534 kcal/mol...
Molecule 3823 has energy difference of 117928.62256580719 kcal/mol; out of tolerance.
   Component bond differs by 6110.296257997946 kcal/mol...
   Component angle differs by 107820.81512445906 kcal/mol...
   Component nb differs by 11.74715404551035 kcal/mol...
   Component torsion differs by 4009.2583373957013 kcal/mol...
Molecule 3825 has energy difference of 121841.58379721457 kcal/mol; out of tolerance.
   Component bond differs by 8126.375357703573 kcal/mol...
   Component angle differs by 109168.45069043463 kcal/mol...
   Component nb differs by 10.431414770502004 kcal/mol...
   Component torsion differs by 4557.1891638468605 kcal/mol...
Molecule 3826 has energy difference of 144779.9120870145 kcal/mol; out of tolerance.
   Component bond differs by 7523.4674361778825 kcal/mol...
   Component angle differs by 136722.42988112796 kcal/mol...
   Component nb differs by 19.083379346391727 kcal/mol...
   Component torsion differs by 553.0981490550674 kcal/mol...
Molecule 3827 has energy difference of 154331.62068047217 kcal/mol; out of tolerance.
   Component bond differs by 9792.655178370464 kcal/mol...
   Component angle differs by 142674.56500496998 kcal/mol...
   Component nb differs by 36.65853452905202 kcal/mol...
   Component torsion differs by 1901.0590316608027 kcal/mol...
Molecule 3830 has energy difference of 95001.19156198435 kcal/mol; out of tolerance.
   Component bond differs by 5145.679767607401 kcal/mol...
   Component angle differs by 86574.84714342056 kcal/mol...
   Component nb differs by 7.612309429944937 kcal/mol...
   Component torsion differs by 3288.2769603863403 kcal/mol...
Molecule 3831 has energy difference of 116400.03390501876 kcal/mol; out of tolerance.
   Component bond differs by 6750.8854845227215 kcal/mol...
   Component angle differs by 109039.75843901566 kcal/mol...
   Component nb differs by 13.608469967146766 kcal/mol...
   Component torsion differs by 622.9984514475284 kcal/mol...
Molecule 3834 has energy difference of 139033.41945926278 kcal/mol; out of tolerance.
   Component bond differs by 7019.489830589024 kcal/mol...
   Component angle differs by 129588.31251051572 kcal/mol...
   Component nb differs by 13.856630703808865 kcal/mol...
   Component torsion differs by 2439.473748861841 kcal/mol...
Molecule 3835 has energy difference of 193794.8394907119 kcal/mol; out of tolerance.
   Component bond differs by 11498.134588115376 kcal/mol...
   Component angle differs by 177305.8982491454 kcal/mol...
   Component nb differs by 35.24380293927044 kcal/mol...
   Component torsion differs by 5026.050456390389 kcal/mol...
Molecule 3836 has energy difference of 197944.7751075491 kcal/mol; out of tolerance.
   Component bond differs by 11132.069589980461 kcal/mol...
   Component angle differs by 182208.62222399705 kcal/mol...
   Component nb differs by 17.63255784546418 kcal/mol...
   Component torsion differs by 4621.715851417029 kcal/mol...
Molecule 3839 has energy difference of 163838.80906774185 kcal/mol; out of tolerance.
   Component bond differs by 10870.750542491302 kcal/mol...
   Component angle differs by 147000.24076383168 kcal/mol...
   Component nb differs by 4.6521242327402845 kcal/mol...
   Component torsion differs by 5972.469885651613 kcal/mol...
Molecule 3841 has energy difference of 128910.28948528768 kcal/mol; out of tolerance.
   Component bond differs by 8697.920341133906 kcal/mol...
   Component angle differs by 115862.18196586086 kcal/mol...
   Component nb differs by 25.86148492578057 kcal/mol...
   Component torsion differs by 4376.048663218712 kcal/mol...
Molecule 3842 has energy difference of 64568.553759070615 kcal/mol; out of tolerance.
   Component bond differs by 3982.4261352890594 kcal/mol...
   Component angle differs by 59712.79334667359 kcal/mol...
   Component torsion differs by 874.7913686836457 kcal/mol...
Molecule 3843 has energy difference of 160618.50832445713 kcal/mol; out of tolerance.
   Component bond differs by 7831.493053448172 kcal/mol...
   Component angle differs by 151154.11107459234 kcal/mol...
   Component nb differs by 9.142052763052584 kcal/mol...
   Component torsion differs by 1642.0462491796616 kcal/mol...
Molecule 3845 has energy difference of 131116.95713066618 kcal/mol; out of tolerance.
   Component bond differs by 8013.09319419992 kcal/mol...
   Component angle differs by 118377.5068436065 kcal/mol...
   Component nb differs by 31.8500747054154 kcal/mol...
   Component torsion differs by 4758.207167565194 kcal/mol...
Molecule 3847 has energy difference of 130727.41875490642 kcal/mol; out of tolerance.
   Component bond differs by 7848.886137172259 kcal/mol...
   Component angle differs by 116542.40713110361 kcal/mol...
   Component torsion differs by 6339.393761567187 kcal/mol...
Molecule 3850 has energy difference of 75486.9687127042 kcal/mol; out of tolerance.
   Component bond differs by 5091.539188070438 kcal/mol...
   Component angle differs by 67578.18133346476 kcal/mol...
   Component torsion differs by 2815.667235024341 kcal/mol...
Molecule 3851 has energy difference of 122630.8005551976 kcal/mol; out of tolerance.
   Component bond differs by 8315.994868677299 kcal/mol...
   Component angle differs by 108162.60556731091 kcal/mol...
   Component torsion differs by 6150.447004580143 kcal/mol...
Molecule 3852 has energy difference of 102168.4506566662 kcal/mol; out of tolerance.
   Component bond differs by 6284.441211031312 kcal/mol...
   Component angle differs by 91080.53636056179 kcal/mol...
   Component torsion differs by 4806.670139238457 kcal/mol...
Molecule 3853 has energy difference of 184568.9623608145 kcal/mol; out of tolerance.
   Component bond differs by 11820.37775624427 kcal/mol...
   Component angle differs by 166532.11333531985 kcal/mol...
   Component nb differs by 125.22520877084256 kcal/mol...
   Component torsion differs by 6341.696478021208 kcal/mol...
Molecule 3855 has energy difference of 87273.03237920714 kcal/mol; out of tolerance.
   Component bond differs by 6034.557064934031 kcal/mol...
   Component angle differs by 77072.63875769383 kcal/mol...
   Component torsion differs by 4165.178961219645 kcal/mol...
Molecule 3857 has energy difference of 62724.11263443534 kcal/mol; out of tolerance.
   Component bond differs by 4927.25122123023 kcal/mol...
   Component angle differs by 54941.28451626273 kcal/mol...
   Component torsion differs by 2859.3292406942014 kcal/mol...
Molecule 3863 has energy difference of 163691.105241594 kcal/mol; out of tolerance.
   Component bond differs by 9422.463260410988 kcal/mol...
   Component angle differs by 147816.34113944398 kcal/mol...
   Component nb differs by 26.679167122434425 kcal/mol...
   Component torsion differs by 6478.980008861468 kcal/mol...
Molecule 3864 has energy difference of 142027.59725232533 kcal/mol; out of tolerance.
   Component bond differs by 10429.995558562383 kcal/mol...
   Component angle differs by 129249.4079755958 kcal/mol...
   Component nb differs by 16.339590932538712 kcal/mol...
   Component torsion differs by 2364.533309099683 kcal/mol...
Molecule 3866 has energy difference of 51651.50983426232 kcal/mol; out of tolerance.
   Component bond differs by 3365.3964325773572 kcal/mol...
   Component angle differs by 48221.41017990128 kcal/mol...
   Component torsion differs by 68.24250502091554 kcal/mol...
Molecule 3867 has energy difference of 81034.80465924209 kcal/mol; out of tolerance.
   Component bond differs by 6000.163165379036 kcal/mol...
   Component angle differs by 72059.29669836436 kcal/mol...
   Component torsion differs by 2978.9661065900204 kcal/mol...
Molecule 3868 has energy difference of 116597.55259090685 kcal/mol; out of tolerance.
   Component bond differs by 6808.732812298132 kcal/mol...
   Component angle differs by 109615.40380583893 kcal/mol...
   Component nb differs by 22.848592288521754 kcal/mol...
   Component torsion differs by 196.26456505832803 kcal/mol...
Molecule 3869 has energy difference of 76138.82366321678 kcal/mol; out of tolerance.
   Component bond differs by 4306.224169728473 kcal/mol...
   Component angle differs by 70249.04043213777 kcal/mol...
   Component nb differs by 16.387787410970812 kcal/mol...
   Component torsion differs by 1599.9468487615093 kcal/mol...
Molecule 3872 has energy difference of 152742.1078798815 kcal/mol; out of tolerance.
   Component bond differs by 8864.428233440074 kcal/mol...
   Component angle differs by 142822.23646113824 kcal/mol...
   Component nb differs by 17.08895362174884 kcal/mol...
   Component torsion differs by 1072.5321389249639 kcal/mol...
Molecule 3873 has energy difference of 80998.1532109052 kcal/mol; out of tolerance.
   Component bond differs by 4769.778510351641 kcal/mol...
   Component angle differs by 75285.35954166176 kcal/mol...
   Component nb differs by 18.764572952133303 kcal/mol...
   Component torsion differs by 961.7797318439453 kcal/mol...
Molecule 3874 has energy difference of 87670.84799525671 kcal/mol; out of tolerance.
   Component bond differs by 7313.988755897853 kcal/mol...
   Component angle differs by 76807.89657038297 kcal/mol...
   Component nb differs by 9.572729508091866 kcal/mol...
   Component torsion differs by 3558.5353984839726 kcal/mol...
Molecule 3875 has energy difference of 135688.9137331666 kcal/mol; out of tolerance.
   Component bond differs by 8041.1033955743305 kcal/mol...
   Component angle differs by 122586.14795969274 kcal/mol...
   Component nb differs by 18.601044823463877 kcal/mol...
   Component torsion differs by 5080.263422722987 kcal/mol...
Molecule 3877 has energy difference of 129030.20923561066 kcal/mol; out of tolerance.
   Component bond differs by 7737.839187018073 kcal/mol...
   Component angle differs by 116189.56840563423 kcal/mol...
   Component nb differs by 62.04087683622121 kcal/mol...
   Component torsion differs by 5164.8425197945835 kcal/mol...
Molecule 3879 has energy difference of 103908.14265388923 kcal/mol; out of tolerance.
   Component bond differs by 5411.522585826475 kcal/mol...
   Component angle differs by 96356.734505082 kcal/mol...
   Component nb differs by 15.113046154032347 kcal/mol...
   Component torsion differs by 2154.9986091347905 kcal/mol...
Molecule 3880 has energy difference of 69889.06832734839 kcal/mol; out of tolerance.
   Component bond differs by 4125.868610151406 kcal/mol...
   Component angle differs by 61969.16665699905 kcal/mol...
   Component nb differs by 5.901080007746626 kcal/mol...
   Component torsion differs by 3799.934140205668 kcal/mol...
Molecule 3881 has energy difference of 66469.32090530504 kcal/mol; out of tolerance.
   Component bond differs by 3720.518624696818 kcal/mol...
   Component angle differs by 61346.02950788805 kcal/mol...
   Component torsion differs by 1405.7349163124456 kcal/mol...
Molecule 3882 has energy difference of 76644.62398100273 kcal/mol; out of tolerance.
   Component bond differs by 3547.747443326038 kcal/mol...
   Component angle differs by 71484.05737324357 kcal/mol...
   Component torsion differs by 1616.5482441014467 kcal/mol...
Molecule 3883 has energy difference of 97437.28908910122 kcal/mol; out of tolerance.
   Component bond differs by 6165.024602087926 kcal/mol...
   Component angle differs by 85688.52697090918 kcal/mol...
   Component nb differs by 8.255019729257192 kcal/mol...
   Component torsion differs by 5591.992535833381 kcal/mol...
Molecule 3884 has energy difference of 150841.1458632294 kcal/mol; out of tolerance.
   Component bond differs by 9154.815387153283 kcal/mol...
   Component angle differs by 137490.79911965757 kcal/mol...
   Component nb differs by 30.73215380701258 kcal/mol...
   Component torsion differs by 4226.263510225521 kcal/mol...
Molecule 3886 has energy difference of 68102.53931784337 kcal/mol; out of tolerance.
   Component bond differs by 4452.00036182246 kcal/mol...
   Component angle differs by 59887.59018156274 kcal/mol...
   Component nb differs by 22.523142735834845 kcal/mol...
   Component torsion differs by 3785.471917193996 kcal/mol...
Molecule 3887 has energy difference of 127227.34806895458 kcal/mol; out of tolerance.
   Component bond differs by 7355.279121100242 kcal/mol...
   Component angle differs by 115086.21469423748 kcal/mol...
   Component nb differs by 11.902208826951505 kcal/mol...
   Component torsion differs by 4797.756462443791 kcal/mol...
Molecule 3888 has energy difference of 80987.88950740802 kcal/mol; out of tolerance.
   Component bond differs by 3596.716221181564 kcal/mol...
   Component angle differs by 74193.78906812587 kcal/mol...
   Component torsion differs by 3199.9669839971475 kcal/mol...
Molecule 3891 has energy difference of 71222.88815036548 kcal/mol; out of tolerance.
   Component bond differs by 5353.26770542778 kcal/mol...
   Component angle differs by 60467.355385845585 kcal/mol...
   Component nb differs by 7.709323931484161 kcal/mol...
   Component torsion differs by 5409.974383023602 kcal/mol...
Molecule 3893 has energy difference of 116612.13532011963 kcal/mol; out of tolerance.
   Component bond differs by 7105.073014784467 kcal/mol...
   Component angle differs by 105903.78038938122 kcal/mol...
   Component nb differs by 7.744473822564136 kcal/mol...
   Component torsion differs by 3611.0263897765085 kcal/mol...
Molecule 3894 has energy difference of 97639.85092896834 kcal/mol; out of tolerance.
   Component bond differs by 4754.357427999456 kcal/mol...
   Component angle differs by 88900.41678840364 kcal/mol...
   Component nb differs by 11.963162509546411 kcal/mol...
   Component torsion differs by 3997.039875074791 kcal/mol...
Molecule 3896 has energy difference of 171163.53078120528 kcal/mol; out of tolerance.
   Component bond differs by 9096.100264332097 kcal/mol...
   Component angle differs by 156460.6230053763 kcal/mol...
   Component nb differs by 23.616135854837136 kcal/mol...
   Component torsion differs by 5630.423647351655 kcal/mol...
Molecule 3900 has energy difference of 61885.01877296904 kcal/mol; out of tolerance.
   Component bond differs by 3337.9571620345164 kcal/mol...
   Component angle differs by 56146.157300829625 kcal/mol...
   Component torsion differs by 2399.966709961707 kcal/mol...
Molecule 3906 has energy difference of 115828.23705157594 kcal/mol; out of tolerance.
   Component bond differs by 7301.827274570553 kcal/mol...
   Component angle differs by 107537.20259336111 kcal/mol...
   Component nb differs by 19.407911883622486 kcal/mol...
   Component torsion differs by 1008.6150955278855 kcal/mol...
Molecule 3910 has energy difference of 131898.2150766517 kcal/mol; out of tolerance.
   Component bond differs by 7213.676188039912 kcal/mol...
   Component angle differs by 119265.81697821675 kcal/mol...
   Component nb differs by 9.871927205778153 kcal/mol...
   Component torsion differs by 5428.593837600828 kcal/mol...
Molecule 3911 has energy difference of 126400.16188699282 kcal/mol; out of tolerance.
   Component bond differs by 6946.48255035588 kcal/mol...
   Component angle differs by 116227.30463392069 kcal/mol...
   Component nb differs by 14.414081482163116 kcal/mol...
   Component torsion differs by 3240.788784198419 kcal/mol...
Molecule 3912 has energy difference of 118348.25557311143 kcal/mol; out of tolerance.
   Component bond differs by 6362.269624736324 kcal/mol...
   Component angle differs by 109612.92751995206 kcal/mol...
   Component nb differs by 15.439137165186791 kcal/mol...
   Component torsion differs by 2388.4975655882117 kcal/mol...
Molecule 3914 has energy difference of 140522.88670687997 kcal/mol; out of tolerance.
   Component bond differs by 8765.990231036996 kcal/mol...
   Component angle differs by 124750.29632345728 kcal/mol...
   Component nb differs by 15.046979865874743 kcal/mol...
   Component torsion differs by 7021.647132251565 kcal/mol...
Molecule 3919 has energy difference of 92967.56139592234 kcal/mol; out of tolerance.
   Component bond differs by 7880.3085521363855 kcal/mol...
   Component angle differs by 82625.8593812314 kcal/mol...
   Component nb differs by 5.014136365329159 kcal/mol...
   Component torsion differs by 2466.4075989198723 kcal/mol...
Molecule 3920 has energy difference of 166958.56059137036 kcal/mol; out of tolerance.
   Component bond differs by 9464.56417337399 kcal/mol...
   Component angle differs by 151857.48734241654 kcal/mol...
   Component nb differs by 6.9596808398918135 kcal/mol...
   Component torsion differs by 5643.468756419726 kcal/mol...
Molecule 3921 has energy difference of 155477.07527572557 kcal/mol; out of tolerance.
   Component bond differs by 9733.824785803119 kcal/mol...
   Component angle differs by 139049.3148964965 kcal/mol...
   Component nb differs by 17.35706747442333 kcal/mol...
   Component torsion differs by 6711.292660900367 kcal/mol...
Molecule 3923 has energy difference of 153244.15949849883 kcal/mol; out of tolerance.
   Component bond differs by 11446.637767426579 kcal/mol...
   Component angle differs by 136529.11138409117 kcal/mol...
   Component nb differs by 30.448176118795168 kcal/mol...
   Component torsion differs by 5298.858523099883 kcal/mol...
Molecule 3924 has energy difference of 119047.13399949377 kcal/mol; out of tolerance.
   Component bond differs by 7023.836508027722 kcal/mol...
   Component angle differs by 107572.90058154768 kcal/mol...
   Component nb differs by 11.659423597009342 kcal/mol...
   Component torsion differs by 4462.056333515386 kcal/mol...
Molecule 3925 has energy difference of 134607.63592579874 kcal/mol; out of tolerance.
   Component bond differs by 7204.385656307735 kcal/mol...
   Component angle differs by 125025.88088539014 kcal/mol...
   Component nb differs by 21.616207026564222 kcal/mol...
   Component torsion differs by 2398.9855911274476 kcal/mol...
Molecule 3927 has energy difference of 94256.17671427863 kcal/mol; out of tolerance.
   Component bond differs by 5759.203460425152 kcal/mol...
   Component angle differs by 83295.69223116782 kcal/mol...
   Component nb differs by 30.18935151554705 kcal/mol...
   Component torsion differs by 5231.470374201179 kcal/mol...
Molecule 3932 has energy difference of 122507.9842756846 kcal/mol; out of tolerance.
   Component bond differs by 7312.690712718415 kcal/mol...
   Component angle differs by 109726.81766746382 kcal/mol...
   Component nb differs by 12.250053980489952 kcal/mol...
   Component torsion differs by 5480.725949482861 kcal/mol...
Molecule 3936 has energy difference of 42188.436400027924 kcal/mol; out of tolerance.
   Component bond differs by 2606.4419965382313 kcal/mol...
   Component angle differs by 37979.69700241071 kcal/mol...
   Component torsion differs by 1601.7878077382913 kcal/mol...
Molecule 3938 has energy difference of 49108.54836150177 kcal/mol; out of tolerance.
   Component bond differs by 3433.8982249557475 kcal/mol...
   Component angle differs by 43077.71160537417 kcal/mol...
   Component torsion differs by 2595.950820987175 kcal/mol...
Molecule 3941 has energy difference of 108865.54533310603 kcal/mol; out of tolerance.
   Component bond differs by 7559.007847208923 kcal/mol...
   Component angle differs by 95003.73785110337 kcal/mol...
   Component nb differs by 4.501855428237997 kcal/mol...
   Component torsion differs by 6307.301490221965 kcal/mol...
Molecule 3942 has energy difference of 78824.8983310165 kcal/mol; out of tolerance.
   Component bond differs by 4215.068134523292 kcal/mol...
   Component angle differs by 74540.87912739326 kcal/mol...
   Component nb differs by 6.87293561921541 kcal/mol...
   Component torsion differs by 75.8240047191814 kcal/mol...
Molecule 3943 has energy difference of 134874.74823375014 kcal/mol; out of tolerance.
   Component bond differs by 6579.656420025743 kcal/mol...
   Component angle differs by 124715.74303614955 kcal/mol...
   Component nb differs by 11.36898030194618 kcal/mol...
   Component torsion differs by 3590.717757876817 kcal/mol...
Molecule 3944 has energy difference of 24998.667816532085 kcal/mol; out of tolerance.
   Component bond differs by 2241.4502512278436 kcal/mol...
   Component angle differs by 22080.478678287967 kcal/mol...
   Component torsion differs by 676.8224558704793 kcal/mol...
Molecule 3945 has energy difference of 93859.60165455929 kcal/mol; out of tolerance.
   Component bond differs by 5115.9025895287605 kcal/mol...
   Component angle differs by 85152.41474274165 kcal/mol...
   Component nb differs by 6.417457882359857 kcal/mol...
   Component torsion differs by 3597.701780171233 kcal/mol...
Molecule 3947 has energy difference of 139273.45744461255 kcal/mol; out of tolerance.
   Component bond differs by 8422.972909049438 kcal/mol...
   Component angle differs by 124957.6420669318 kcal/mol...
   Component nb differs by 18.577327951383314 kcal/mol...
   Component torsion differs by 5911.419796582652 kcal/mol...
Molecule 3949 has energy difference of 141781.82632801833 kcal/mol; out of tolerance.
   Component bond differs by 6267.2931591407805 kcal/mol...
   Component angle differs by 134094.6933443279 kcal/mol...
   Component nb differs by 12.804775238566764 kcal/mol...
   Component torsion differs by 1432.6445997882352 kcal/mol...
Molecule 3950 has energy difference of 75802.49417936006 kcal/mol; out of tolerance.
   Component bond differs by 4687.183966084388 kcal/mol...
   Component angle differs by 67359.40563277472 kcal/mol...
   Component nb differs by 5.578750225590816 kcal/mol...
   Component torsion differs by 3761.483330726523 kcal/mol...
Molecule 3951 has energy difference of 139186.52887023578 kcal/mol; out of tolerance.
   Component bond differs by 8328.270111867867 kcal/mol...
   Component angle differs by 128914.37844577989 kcal/mol...
   Component nb differs by 18.309172466978477 kcal/mol...
   Component torsion differs by 1962.189485055007 kcal/mol...
Molecule 3952 has energy difference of 48403.96753795229 kcal/mol; out of tolerance.
   Component bond differs by 4535.12565442988 kcal/mol...
   Component angle differs by 41641.779251233114 kcal/mol...
   Component torsion differs by 2228.3167148538837 kcal/mol...
Molecule 3953 has energy difference of 75743.03814406006 kcal/mol; out of tolerance.
   Component bond differs by 3799.461641292088 kcal/mol...
   Component angle differs by 69345.3663213543 kcal/mol...
   Component torsion differs by 2600.561592705867 kcal/mol...
Molecule 3954 has energy difference of 65790.59930449749 kcal/mol; out of tolerance.
   Component bond differs by 3861.666787050423 kcal/mol...
   Component angle differs by 60689.24518589165 kcal/mol...
   Component nb differs by 6.7513203128192645 kcal/mol...
   Component torsion differs by 1246.4386518682415 kcal/mol...
Molecule 3955 has energy difference of 146157.55205875047 kcal/mol; out of tolerance.
   Component bond differs by 9467.722321145942 kcal/mol...
   Component angle differs by 133942.0496575531 kcal/mol...
   Component nb differs by 65.87736927854515 kcal/mol...
   Component torsion differs by 2813.6574493299836 kcal/mol...
Molecule 3957 has energy difference of 92315.45798903685 kcal/mol; out of tolerance.
   Component bond differs by 6051.948802554831 kcal/mol...
   Component angle differs by 83038.61722805662 kcal/mol...
   Component nb differs by 8.667371576525499 kcal/mol...
   Component torsion differs by 3233.5593300019214 kcal/mol...
Molecule 3960 has energy difference of 111159.90883611556 kcal/mol; out of tolerance.
   Component bond differs by 6354.805464662167 kcal/mol...
   Component angle differs by 101314.44719786292 kcal/mol...
   Component torsion differs by 3493.3117701819597 kcal/mol...
Molecule 3963 has energy difference of 96132.32363535614 kcal/mol; out of tolerance.
   Component bond differs by 5855.775380795255 kcal/mol...
   Component angle differs by 86222.48512658704 kcal/mol...
   Component nb differs by 8.661065405427046 kcal/mol...
   Component torsion differs by 4062.7241933792516 kcal/mol...
Molecule 3965 has energy difference of 43145.137271602856 kcal/mol; out of tolerance.
   Component bond differs by 3399.9013900571845 kcal/mol...
   Component angle differs by 36558.427557844094 kcal/mol...
   Component torsion differs by 3187.9367013977185 kcal/mol...
Molecule 3966 has energy difference of 153256.7763030269 kcal/mol; out of tolerance.
   Component bond differs by 9199.43506661723 kcal/mol...
   Component angle differs by 141147.8146558964 kcal/mol...
   Component nb differs by 9.875938937487499 kcal/mol...
   Component torsion differs by 2919.402519450787 kcal/mol...
Molecule 3970 has energy difference of 115466.17063383173 kcal/mol; out of tolerance.
   Component bond differs by 6988.182471236295 kcal/mol...
   Component angle differs by 102868.2197410564 kcal/mol...
   Component nb differs by 11.901860031562363 kcal/mol...
   Component torsion differs by 5621.670281570606 kcal/mol...
Molecule 3971 has energy difference of 197883.79766569167 kcal/mol; out of tolerance.
   Component bond differs by 13321.836529180635 kcal/mol...
   Component angle differs by 181523.7210760948 kcal/mol...
   Component nb differs by 44.879883062508874 kcal/mol...
   Component torsion differs by 3083.1199434786804 kcal/mol...
Molecule 3973 has energy difference of 139165.2533764801 kcal/mol; out of tolerance.
   Component bond differs by 9104.455228743178 kcal/mol...
   Component angle differs by 128315.1468924149 kcal/mol...
   Component nb differs by 182.96290174057054 kcal/mol...
   Component torsion differs by 1928.614157062591 kcal/mol...
Molecule 3974 has energy difference of 61036.308940579394 kcal/mol; out of tolerance.
   Component bond differs by 3513.5007684116163 kcal/mol...
   Component angle differs by 55127.06403949757 kcal/mol...
   Component nb differs by 4.207306786043334 kcal/mol...
   Component torsion differs by 2399.951439456251 kcal/mol...
Molecule 3975 has energy difference of 73102.67598962526 kcal/mol; out of tolerance.
   Component bond differs by 4129.846029799048 kcal/mol...
   Component angle differs by 68487.59083435578 kcal/mol...
   Component nb differs by 13.64921523556924 kcal/mol...
   Component torsion differs by 498.8883407059931 kcal/mol...
Molecule 3976 has energy difference of 120025.2068692077 kcal/mol; out of tolerance.
   Component bond differs by 8423.631276552145 kcal/mol...
   Component angle differs by 109302.63795944421 kcal/mol...
   Component nb differs by 22.15300020830605 kcal/mol...
   Component torsion differs by 2321.0906334196466 kcal/mol...
Molecule 3978 has energy difference of 109617.67567939601 kcal/mol; out of tolerance.
   Component bond differs by 7753.928602915829 kcal/mol...
   Component angle differs by 96673.269176273 kcal/mol...
   Component torsion differs by 5189.974115627506 kcal/mol...
Molecule 3982 has energy difference of 142089.4925861148 kcal/mol; out of tolerance.
   Component bond differs by 7763.553373020644 kcal/mol...
   Component angle differs by 129526.39515893986 kcal/mol...
   Component nb differs by 24.75164579952419 kcal/mol...
   Component torsion differs by 4824.2956999538055 kcal/mol...
Molecule 3983 has energy difference of 58336.543581174126 kcal/mol; out of tolerance.
   Component bond differs by 4114.298915275094 kcal/mol...
   Component angle differs by 52189.63396844911 kcal/mol...
   Component torsion differs by 2033.9084975949977 kcal/mol...
Molecule 3984 has energy difference of 93790.37337492459 kcal/mol; out of tolerance.
   Component bond differs by 6313.176507342939 kcal/mol...
   Component angle differs by 84441.9469481112 kcal/mol...
   Component nb differs by 6.245099668660986 kcal/mol...
   Component torsion differs by 3041.495019139091 kcal/mol...
Molecule 3987 has energy difference of 77082.04897884587 kcal/mol; out of tolerance.
   Component bond differs by 4927.892301694172 kcal/mol...
   Component angle differs by 69326.22687519199 kcal/mol...
   Component nb differs by 6.465061506969881 kcal/mol...
   Component torsion differs by 2834.3948634666735 kcal/mol...
Molecule 3988 has energy difference of 166959.31408393258 kcal/mol; out of tolerance.
   Component bond differs by 8633.104988828898 kcal/mol...
   Component angle differs by 157441.3931131316 kcal/mol...
   Component nb differs by 33.33360069915701 kcal/mol...
   Component torsion differs by 918.149582671251 kcal/mol...
Molecule 3990 has energy difference of 55719.24311606542 kcal/mol; out of tolerance.
   Component bond differs by 3945.0158550243036 kcal/mol...
   Component angle differs by 50634.47984054631 kcal/mol...
   Component torsion differs by 1141.2239513428813 kcal/mol...
Molecule 3992 has energy difference of 122948.29821611893 kcal/mol; out of tolerance.
   Component bond differs by 7412.822488144796 kcal/mol...
   Component angle differs by 111346.86222078801 kcal/mol...
   Component nb differs by 30.653962914419306 kcal/mol...
   Component torsion differs by 4219.267470100548 kcal/mol...
Molecule 3994 has energy difference of 62673.67720279443 kcal/mol; out of tolerance.
   Component bond differs by 4016.4235134219216 kcal/mol...
   Component angle differs by 57766.037945433396 kcal/mol...
   Component nb differs by 5.288559377484115 kcal/mol...
   Component torsion differs by 896.5043033165899 kcal/mol...
Molecule 3995 has energy difference of 66451.72566241132 kcal/mol; out of tolerance.
   Component bond differs by 4233.324500609974 kcal/mol...
   Component angle differs by 58017.291427427124 kcal/mol...
   Component torsion differs by 4199.962453306512 kcal/mol...
Molecule 3996 has energy difference of 130392.48717983345 kcal/mol; out of tolerance.
   Component bond differs by 7921.003976216505 kcal/mol...
   Component angle differs by 115444.74829787611 kcal/mol...
   Component nb differs by 14.180575014418991 kcal/mol...
   Component torsion differs by 7040.91548075527 kcal/mol...
Molecule 3997 has energy difference of 78502.62674718512 kcal/mol; out of tolerance.
   Component bond differs by 4156.562712526066 kcal/mol...
   Component angle differs by 71142.97831008748 kcal/mol...
   Component nb differs by 18.62131545850359 kcal/mol...
   Component torsion differs by 3221.707040030077 kcal/mol...
Molecule 3998 has energy difference of 73157.62280618933 kcal/mol; out of tolerance.
   Component bond differs by 4974.7353288544155 kcal/mol...
   Component angle differs by 65956.60085852628 kcal/mol...
   Component nb differs by 6.595237738841735 kcal/mol...
   Component torsion differs by 2232.8818565475035 kcal/mol...
Molecule 4000 has energy difference of 53813.55475290319 kcal/mol; out of tolerance.
   Component bond differs by 3886.5815083028856 kcal/mol...
   Component angle differs by 45932.149954598004 kcal/mol...
   Component nb differs by 5.176131843879311 kcal/mol...
   Component torsion differs by 3999.999421846175 kcal/mol...
Molecule 4003 has energy difference of 81204.7913188734 kcal/mol; out of tolerance.
   Component bond differs by 5656.1047307258905 kcal/mol...
   Component angle differs by 74113.0804147893 kcal/mol...
   Component nb differs by 10.739297515682626 kcal/mol...
   Component torsion differs by 1446.3454708738943 kcal/mol...
Molecule 4004 has energy difference of 115313.92138792417 kcal/mol; out of tolerance.
   Component bond differs by 5844.779006281252 kcal/mol...
   Component angle differs by 105446.57105652563 kcal/mol...
   Component nb differs by 14.558002014823833 kcal/mol...
   Component torsion differs by 4037.1293271320988 kcal/mol...
Molecule 4005 has energy difference of 140843.4062715117 kcal/mol; out of tolerance.
   Component bond differs by 8768.797128386423 kcal/mol...
   Component angle differs by 129725.62738581939 kcal/mol...
   Component nb differs by 132.61534200606357 kcal/mol...
   Component torsion differs by 2481.5970993119413 kcal/mol...
Molecule 4006 has energy difference of 94021.57053798751 kcal/mol; out of tolerance.
   Component bond differs by 4766.56302934009 kcal/mol...
   Component angle differs by 85286.79919478705 kcal/mol...
   Component nb differs by 31.75677951485721 kcal/mol...
   Component torsion differs by 3999.965093375234 kcal/mol...
Molecule 4007 has energy difference of 124486.0545840197 kcal/mol; out of tolerance.
   Component bond differs by 6980.928796147109 kcal/mol...
   Component angle differs by 112541.48999603595 kcal/mol...
   Component nb differs by 21.911366122801297 kcal/mol...
   Component torsion differs by 4985.547157959452 kcal/mol...
Molecule 4008 has energy difference of 64135.67436455944 kcal/mol; out of tolerance.
   Component bond differs by 3661.202467795168 kcal/mol...
   Component angle differs by 59773.54921834849 kcal/mol...
   Component torsion differs by 704.4469215728158 kcal/mol...
Molecule 4009 has energy difference of 93701.9340603431 kcal/mol; out of tolerance.
   Component bond differs by 4942.8482694258755 kcal/mol...
   Component angle differs by 86421.53833058667 kcal/mol...
   Component nb differs by 5.889416809584066 kcal/mol...
   Component torsion differs by 2343.436877140131 kcal/mol...
Molecule 4010 has energy difference of 130321.42658275309 kcal/mol; out of tolerance.
   Component bond differs by 8698.746893617208 kcal/mol...
   Component angle differs by 117744.7422203602 kcal/mol...
   Component nb differs by 77.05039543033935 kcal/mol...
   Component torsion differs by 3954.987864206017 kcal/mol...
Molecule 4016 has energy difference of 143133.67934861744 kcal/mol; out of tolerance.
   Component bond differs by 7722.538134201692 kcal/mol...
   Component angle differs by 132934.2317637586 kcal/mol...
   Component nb differs by 18.882374823901724 kcal/mol...
   Component torsion differs by 2495.791825481074 kcal/mol...
Molecule 4017 has energy difference of 95888.17318629817 kcal/mol; out of tolerance.
   Component bond differs by 4886.053335885093 kcal/mol...
   Component angle differs by 90223.58305672293 kcal/mol...
   Component nb differs by 4.863602826334021 kcal/mol...
   Component torsion differs by 783.40039651648 kcal/mol...
Molecule 4021 has energy difference of 49916.15334422464 kcal/mol; out of tolerance.
   Component bond differs by 2990.3818074887245 kcal/mol...
   Component angle differs by 45329.06189352693 kcal/mol...
   Component torsion differs by 1599.9701710874542 kcal/mol...
Molecule 4024 has energy difference of 121736.20584442317 kcal/mol; out of tolerance.
   Component bond differs by 6682.157633897569 kcal/mol...
   Component angle differs by 110008.07788084184 kcal/mol...
   Component nb differs by 4.192312983484602 kcal/mol...
   Component torsion differs by 5050.16264266726 kcal/mol...
Molecule 4025 has energy difference of 104393.44816285824 kcal/mol; out of tolerance.
   Component bond differs by 7516.46970252673 kcal/mol...
   Component angle differs by 93851.55462601941 kcal/mol...
   Component nb differs by 11.602413923524635 kcal/mol...
   Component torsion differs by 3037.026248235632 kcal/mol...
Molecule 4030 has energy difference of 71228.17029206948 kcal/mol; out of tolerance.
   Component bond differs by 4701.018479290177 kcal/mol...
   Component angle differs by 65195.60235981944 kcal/mol...
   Component torsion differs by 1334.5514215995997 kcal/mol...
Molecule 4031 has energy difference of 87801.26816598214 kcal/mol; out of tolerance.
   Component bond differs by 5645.02599027578 kcal/mol...
   Component angle differs by 80394.604443266 kcal/mol...
   Component nb differs by 7.738483549230689 kcal/mol...
   Component torsion differs by 1769.3762159895834 kcal/mol...
Molecule 4032 has energy difference of 138539.4992047409 kcal/mol; out of tolerance.
   Component bond differs by 7730.397197707756 kcal/mol...
   Component angle differs by 127036.1364752419 kcal/mol...
   Component nb differs by 17.20390688220995 kcal/mol...
   Component torsion differs by 3790.1694386734903 kcal/mol...
Molecule 4034 has energy difference of 129418.64339108653 kcal/mol; out of tolerance.
   Component bond differs by 7013.832725847675 kcal/mol...
   Component angle differs by 119187.98533500991 kcal/mol...
   Component nb differs by 11.126149813256326 kcal/mol...
   Component torsion differs by 3227.951480042214 kcal/mol...
Molecule 4035 has energy difference of 97705.425016669 kcal/mol; out of tolerance.
   Component bond differs by 6769.372587572864 kcal/mol...
   Component angle differs by 85388.97307766342 kcal/mol...
   Component nb differs by 13.291600530118009 kcal/mol...
   Component torsion differs by 5560.370951962822 kcal/mol...
Molecule 4037 has energy difference of 126528.79732303495 kcal/mol; out of tolerance.
   Component bond differs by 7032.366760192281 kcal/mol...
   Component angle differs by 116254.73464673496 kcal/mol...
   Component nb differs by 12.655041841246181 kcal/mol...
   Component torsion differs by 3254.3509579489496 kcal/mol...
Molecule 4039 has energy difference of 117782.36540104025 kcal/mol; out of tolerance.
   Component bond differs by 9178.865564002594 kcal/mol...
   Component angle differs by 103743.93533177125 kcal/mol...
   Component nb differs by 35.20036773744731 kcal/mol...
   Component torsion differs by 4894.764873003864 kcal/mol...
Molecule 4041 has energy difference of 106286.02340747374 kcal/mol; out of tolerance.
   Component bond differs by 6993.058237743556 kcal/mol...
   Component angle differs by 93838.96062869758 kcal/mol...
   Component torsion differs by 5454.011291439824 kcal/mol...
Molecule 4045 has energy difference of 111349.42371129023 kcal/mol; out of tolerance.
   Component bond differs by 6699.974707390193 kcal/mol...
   Component angle differs by 100614.04603989351 kcal/mol...
   Component nb differs by 8.052704328498724 kcal/mol...
   Component torsion differs by 4043.4556683350243 kcal/mol...
Molecule 4047 has energy difference of 106533.55461286636 kcal/mol; out of tolerance.
   Component bond differs by 6447.319080002468 kcal/mol...
   Component angle differs by 93644.24394187858 kcal/mol...
   Component nb differs by 9.886351210102514 kcal/mol...
   Component torsion differs by 6451.877942195383 kcal/mol...
Molecule 4048 has energy difference of 164454.61306337433 kcal/mol; out of tolerance.
   Component bond differs by 12267.893243298613 kcal/mol...
   Component angle differs by 147173.410103361 kcal/mol...
   Component nb differs by 46.13993915982185 kcal/mol...
   Component torsion differs by 5059.449655874526 kcal/mol...
Molecule 4050 has energy difference of 122792.75559976415 kcal/mol; out of tolerance.
   Component bond differs by 7544.812261857652 kcal/mol...
   Component angle differs by 110290.17305871076 kcal/mol...
   Component torsion differs by 4961.041190634556 kcal/mol...
Molecule 4051 has energy difference of 92511.19502151114 kcal/mol; out of tolerance.
   Component bond differs by 5974.880889481776 kcal/mol...
   Component angle differs by 83328.42156516327 kcal/mol...
   Component nb differs by 13.800059144825285 kcal/mol...
   Component torsion differs by 3221.692626010927 kcal/mol...
Molecule 4052 has energy difference of 91747.17409789452 kcal/mol; out of tolerance.
   Component bond differs by 5899.231489156945 kcal/mol...
   Component angle differs by 83670.95082699842 kcal/mol...
   Component nb differs by 16.05506603569766 kcal/mol...
   Component torsion differs by 2193.046847774844 kcal/mol...
Molecule 4054 has energy difference of 138180.78311211834 kcal/mol; out of tolerance.
   Component bond differs by 7836.981973159561 kcal/mol...
   Component angle differs by 128002.70358982161 kcal/mol...
   Component nb differs by 9.555894371826213 kcal/mol...
   Component torsion differs by 2350.653443508999 kcal/mol...
Molecule 4061 has energy difference of 81651.16409378061 kcal/mol; out of tolerance.
   Component bond differs by 5078.455776422173 kcal/mol...
   Component angle differs by 71781.80470574199 kcal/mol...
   Component nb differs by 16.263804488810305 kcal/mol...
   Component torsion differs by 4807.167416105246 kcal/mol...
Molecule 4062 has energy difference of 157928.20704742696 kcal/mol; out of tolerance.
   Component bond differs by 10412.878795717708 kcal/mol...
   Component angle differs by 139593.92738284406 kcal/mol...
   Component nb differs by 35.49218277628448 kcal/mol...
   Component torsion differs by 7956.893051641485 kcal/mol...
Molecule 4065 has energy difference of 101202.72143735002 kcal/mol; out of tolerance.
   Component bond differs by 7036.190945754302 kcal/mol...
   Component angle differs by 89093.07053791569 kcal/mol...
   Component nb differs by 19.3427342189536 kcal/mol...
   Component torsion differs by 5092.802687898981 kcal/mol...
Molecule 4066 has energy difference of 169126.034004201 kcal/mol; out of tolerance.
   Component bond differs by 9563.462479215905 kcal/mol...
   Component angle differs by 153657.00555646312 kcal/mol...
   Component nb differs by 9.816376365958085 kcal/mol...
   Component torsion differs by 5915.382344887901 kcal/mol...
Molecule 4067 has energy difference of 89180.64209861646 kcal/mol; out of tolerance.
   Component bond differs by 6191.628067876879 kcal/mol...
   Component angle differs by 77987.86384342136 kcal/mol...
   Component nb differs by 8.05124416059352 kcal/mol...
   Component torsion differs by 5009.201431478787 kcal/mol...
Molecule 4068 has energy difference of 156713.32034619266 kcal/mol; out of tolerance.
   Component bond differs by 10044.43312358016 kcal/mol...
   Component angle differs by 141442.28074815057 kcal/mol...
   Component nb differs by 5.539205343922521 kcal/mol...
   Component torsion differs by 5232.14567980586 kcal/mol...
Molecule 4069 has energy difference of 113381.26160390576 kcal/mol; out of tolerance.
   Component bond differs by 6923.330002822356 kcal/mol...
   Component angle differs by 104833.49642413257 kcal/mol...
   Component nb differs by 31.51426759228609 kcal/mol...
   Component torsion differs by 1655.949444543119 kcal/mol...
Molecule 4070 has energy difference of 139095.4179056832 kcal/mol; out of tolerance.
   Component bond differs by 7719.409859526763 kcal/mol...
   Component angle differs by 128116.29794389544 kcal/mol...
   Component nb differs by 12.829351465475366 kcal/mol...
   Component torsion differs by 3272.539453726491 kcal/mol...
Molecule 4071 has energy difference of 169675.25750604566 kcal/mol; out of tolerance.
   Component bond differs by 7667.322187944141 kcal/mol...
   Component angle differs by 160369.5221518032 kcal/mol...
   Component nb differs by 25.614504208263277 kcal/mol...
   Component torsion differs by 1664.0276705065721 kcal/mol...
Molecule 4075 has energy difference of 97954.13645822553 kcal/mol; out of tolerance.
   Component bond differs by 6145.707414679758 kcal/mol...
   Component angle differs by 84609.57709591706 kcal/mol...
   Component nb differs by 10.84861817258073 kcal/mol...
   Component torsion differs by 7209.700565801284 kcal/mol...
Molecule 4076 has energy difference of 78978.78579682368 kcal/mol; out of tolerance.
   Component bond differs by 4596.870370446896 kcal/mol...
   Component angle differs by 72456.05600382891 kcal/mol...
   Component nb differs by 14.530692308268165 kcal/mol...
   Component torsion differs by 1940.3901148561267 kcal/mol...
Molecule 4078 has energy difference of 102910.06578120319 kcal/mol; out of tolerance.
   Component bond differs by 5106.674416608606 kcal/mol...
   Component angle differs by 96916.8772674615 kcal/mol...
   Component nb differs by 10.655731532526575 kcal/mol...
   Component torsion differs by 897.1698286656011 kcal/mol...
Molecule 4080 has energy difference of 110277.82278774996 kcal/mol; out of tolerance.
   Component bond differs by 7085.358551240403 kcal/mol...
   Component angle differs by 101454.88122323557 kcal/mol...
   Component nb differs by 24.46756662888321 kcal/mol...
   Component torsion differs by 1762.0505799028567 kcal/mol...
Molecule 4083 has energy difference of 128926.67671476082 kcal/mol; out of tolerance.
   Component bond differs by 7191.013284024332 kcal/mol...
   Component angle differs by 120113.64883670854 kcal/mol...
   Component nb differs by 11.943161450319842 kcal/mol...
   Component torsion differs by 1633.9577554782663 kcal/mol...
Molecule 4085 has energy difference of 168078.95550779023 kcal/mol; out of tolerance.
   Component bond differs by 10573.810087922022 kcal/mol...
   Component angle differs by 154411.22319688223 kcal/mol...
   Component nb differs by 63.65433455985735 kcal/mol...
   Component torsion differs by 3157.5765575458367 kcal/mol...
Molecule 4086 has energy difference of 119909.99438379181 kcal/mol; out of tolerance.
   Component bond differs by 6294.983326125761 kcal/mol...
   Component angle differs by 112209.77235111903 kcal/mol...
   Component nb differs by 24.745670069454675 kcal/mol...
   Component torsion differs by 1429.9843766164977 kcal/mol...
Molecule 4089 has energy difference of 81577.52614608355 kcal/mol; out of tolerance.
   Component bond differs by 5496.036212734437 kcal/mol...
   Component angle differs by 73342.40703565476 kcal/mol...
   Component torsion differs by 2741.751822410432 kcal/mol...
Molecule 4090 has energy difference of 144938.60882915297 kcal/mol; out of tolerance.
   Component bond differs by 8713.260353068807 kcal/mol...
   Component angle differs by 132891.24923969439 kcal/mol...
   Component nb differs by 228.91397115384478 kcal/mol...
   Component torsion differs by 3563.013207543595 kcal/mol...
Molecule 4091 has energy difference of 49312.85758341801 kcal/mol; out of tolerance.
   Component bond differs by 4057.041638671043 kcal/mol...
   Component angle differs by 43154.03649431683 kcal/mol...
   Component torsion differs by 2103.0917265883736 kcal/mol...
Molecule 4093 has energy difference of 78224.23351295729 kcal/mol; out of tolerance.
   Component bond differs by 4405.232588998287 kcal/mol...
   Component angle differs by 72340.79747915482 kcal/mol...
   Component nb differs by 6.558534335086827 kcal/mol...
   Component torsion differs by 1484.7619791392679 kcal/mol...
Molecule 4096 has energy difference of 61845.58836426126 kcal/mol; out of tolerance.
   Component bond differs by 3307.597064637549 kcal/mol...
   Component angle differs by 56138.14915840045 kcal/mol...
   Component torsion differs by 2399.9637791632495 kcal/mol...
Molecule 4100 has energy difference of 91426.70916080022 kcal/mol; out of tolerance.
   Component bond differs by 5513.037453806683 kcal/mol...
   Component angle differs by 82948.91935907707 kcal/mol...
   Component nb differs by 21.674932875072134 kcal/mol...
   Component torsion differs by 2986.427280791552 kcal/mol...
Molecule 4104 has energy difference of 115585.5603610078 kcal/mol; out of tolerance.
   Component bond differs by 6004.977774887689 kcal/mol...
   Component angle differs by 108049.55359565695 kcal/mol...
   Component nb differs by 11.258295506458593 kcal/mol...
   Component torsion differs by 1542.2872859696229 kcal/mol...
Molecule 4105 has energy difference of 75193.08902104355 kcal/mol; out of tolerance.
   Component bond differs by 4407.198511045192 kcal/mol...
   Component angle differs by 67563.66297983122 kcal/mol...
   Component torsion differs by 3221.702804107689 kcal/mol...
Molecule 4106 has energy difference of 97893.10240623182 kcal/mol; out of tolerance.
   Component bond differs by 5437.096625061973 kcal/mol...
   Component angle differs by 90441.09146897336 kcal/mol...
   Component nb differs by 20.058067245294676 kcal/mol...
   Component torsion differs by 2034.9723794417846 kcal/mol...
Molecule 4107 has energy difference of 92326.03216252073 kcal/mol; out of tolerance.
   Component bond differs by 5248.696350802333 kcal/mol...
   Component angle differs by 86195.74930004048 kcal/mol...
   Component nb differs by 10.952632898904705 kcal/mol...
   Component torsion differs by 892.5391445768363 kcal/mol...
Molecule 4108 has energy difference of 51293.78944190093 kcal/mol; out of tolerance.
   Component bond differs by 3076.142300923632 kcal/mol...
   Component angle differs by 45816.691689368185 kcal/mol...
   Component torsion differs by 2399.9813323071085 kcal/mol...
Molecule 4115 has energy difference of 78748.18634117248 kcal/mol; out of tolerance.
   Component bond differs by 5016.319323468564 kcal/mol...
   Component angle differs by 70246.68000577188 kcal/mol...
   Component nb differs by 8.4442484188884 kcal/mol...
   Component torsion differs by 3493.631260350919 kcal/mol...
Molecule 4118 has energy difference of 62437.30853646431 kcal/mol; out of tolerance.
   Component bond differs by 4792.8520319289455 kcal/mol...
   Component angle differs by 55695.40694199588 kcal/mol...
   Component torsion differs by 1952.3561609543492 kcal/mol...
Molecule 4119 has energy difference of 57345.06206954197 kcal/mol; out of tolerance.
   Component bond differs by 3371.2107957491457 kcal/mol...
   Component angle differs by 52374.290802195064 kcal/mol...
   Component torsion differs by 1599.973276627243 kcal/mol...
Molecule 4120 has energy difference of 85097.65458042664 kcal/mol; out of tolerance.
   Component bond differs by 6888.481129899458 kcal/mol...
   Component angle differs by 76020.13320582588 kcal/mol...
   Component nb differs by 6.86775704752061 kcal/mol...
   Component torsion differs by 2195.90800174881 kcal/mol...
Molecule 4124 has energy difference of 133317.3426815959 kcal/mol; out of tolerance.
   Component bond differs by 7646.673185393313 kcal/mol...
   Component angle differs by 122889.50731239772 kcal/mol...
   Component nb differs by 11.548134348512363 kcal/mol...
   Component torsion differs by 2792.710318153379 kcal/mol...
Molecule 4125 has energy difference of 92527.4225859782 kcal/mol; out of tolerance.
   Component bond differs by 5016.7850177112205 kcal/mol...
   Component angle differs by 84608.64057568063 kcal/mol...
   Component nb differs by 4.4602731113415786 kcal/mol...
   Component torsion differs by 2906.457265697691 kcal/mol...
Molecule 4126 has energy difference of 149665.23197019877 kcal/mol; out of tolerance.
   Component bond differs by 8622.336186205528 kcal/mol...
   Component angle differs by 136850.70317883458 kcal/mol...
   Component torsion differs by 4191.554835928133 kcal/mol...
Molecule 4128 has energy difference of 132276.70086866934 kcal/mol; out of tolerance.
   Component bond differs by 8034.861785887347 kcal/mol...
   Component angle differs by 118160.41851407585 kcal/mol...
   Component nb differs by 27.270987619710034 kcal/mol...
   Component torsion differs by 6108.6915563258335 kcal/mol...
Molecule 4130 has energy difference of 120771.61042276565 kcal/mol; out of tolerance.
   Component bond differs by 8597.11207336025 kcal/mol...
   Component angle differs by 109566.8700768331 kcal/mol...
   Component nb differs by 76.79870085851931 kcal/mol...
   Component torsion differs by 2684.4269734308186 kcal/mol...
Molecule 4132 has energy difference of 95512.01778954452 kcal/mol; out of tolerance.
   Component bond differs by 6143.4781059231345 kcal/mol...
   Component angle differs by 85299.9192720466 kcal/mol...
   Component nb differs by 7.45664065025964 kcal/mol...
   Component torsion differs by 4076.077052225039 kcal/mol...
Molecule 4134 has energy difference of 92234.66243654393 kcal/mol; out of tolerance.
   Component bond differs by 5133.038288074702 kcal/mol...
   Component angle differs by 82663.7158307231 kcal/mol...
   Component nb differs by 5.211660852231501 kcal/mol...
   Component torsion differs by 4443.119978598351 kcal/mol...
Molecule 4135 has energy difference of 142748.54516316764 kcal/mol; out of tolerance.
   Component bond differs by 9017.27300934806 kcal/mol...
   Component angle differs by 129902.51514351876 kcal/mol...
   Component nb differs by 16.769585623964687 kcal/mol...
   Component torsion differs by 3845.5265959247977 kcal/mol...
Molecule 4136 has energy difference of 61497.08249737996 kcal/mol; out of tolerance.
   Component bond differs by 4228.302076620907 kcal/mol...
   Component angle differs by 51668.445264359325 kcal/mol...
   Component torsion differs by 5599.965871793476 kcal/mol...
Molecule 4137 has energy difference of 64877.23804350332 kcal/mol; out of tolerance.
   Component bond differs by 4198.180865414521 kcal/mol...
   Component angle differs by 56896.20373516425 kcal/mol...
   Component nb differs by 5.141788019203416 kcal/mol...
   Component torsion differs by 3787.9952309437385 kcal/mol...
Molecule 4138 has energy difference of 121878.61946675522 kcal/mol; out of tolerance.
   Component bond differs by 6539.36890787049 kcal/mol...
   Component angle differs by 112611.10911809483 kcal/mol...
   Component nb differs by 199.76189544471788 kcal/mol...
   Component torsion differs by 2927.9033362346304 kcal/mol...
Molecule 4140 has energy difference of 92769.6184558621 kcal/mol; out of tolerance.
   Component bond differs by 5499.608787544473 kcal/mol...
   Component angle differs by 85615.0130138549 kcal/mol...
   Component nb differs by 16.26147354255782 kcal/mol...
   Component torsion differs by 1671.258128005283 kcal/mol...
Molecule 4141 has energy difference of 82363.04845205025 kcal/mol; out of tolerance.
   Component bond differs by 5482.72607766633 kcal/mol...
   Component angle differs by 72746.58190035903 kcal/mol...
   Component torsion differs by 4132.5331895920635 kcal/mol...
Molecule 4144 has energy difference of 96519.46753912584 kcal/mol; out of tolerance.
   Component bond differs by 5882.168073685618 kcal/mol...
   Component angle differs by 87389.56286871062 kcal/mol...
   Component torsion differs by 3246.4542241125314 kcal/mol...
Molecule 4147 has energy difference of 115762.07276454497 kcal/mol; out of tolerance.
   Component bond differs by 8543.906891806568 kcal/mol...
   Component angle differs by 102607.30705672795 kcal/mol...
   Component torsion differs by 4612.806574451187 kcal/mol...
Molecule 4150 has energy difference of 72248.02322724 kcal/mol; out of tolerance.
   Component bond differs by 4171.344018443112 kcal/mol...
   Component angle differs by 67886.43706054198 kcal/mol...
   Component torsion differs by 193.57100512309182 kcal/mol...
Molecule 4152 has energy difference of 99480.75315860445 kcal/mol; out of tolerance.
   Component bond differs by 5022.955813440433 kcal/mol...
   Component angle differs by 91261.51836328002 kcal/mol...
   Component torsion differs by 3199.946089006819 kcal/mol...
Molecule 4155 has energy difference of 57795.95646008202 kcal/mol; out of tolerance.
   Component bond differs by 4460.819905367321 kcal/mol...
   Component angle differs by 50139.14495988833 kcal/mol...
   Component nb differs by 23.04005882936741 kcal/mol...
   Component torsion differs by 3219.031653655743 kcal/mol...
Molecule 4156 has energy difference of 97041.21431954594 kcal/mol; out of tolerance.
   Component bond differs by 5037.28964277183 kcal/mol...
   Component angle differs by 91075.45261825636 kcal/mol...
   Component nb differs by 4.223054713016034 kcal/mol...
   Component torsion differs by 932.6951132307508 kcal/mol...
Molecule 4157 has energy difference of 124608.54650999933 kcal/mol; out of tolerance.
   Component bond differs by 6013.505070876443 kcal/mol...
   Component angle differs by 118521.31159974117 kcal/mol...
   Component nb differs by 8.281267139204083 kcal/mol...
   Component torsion differs by 82.01110652091465 kcal/mol...
Molecule 4159 has energy difference of 146838.21281829465 kcal/mol; out of tolerance.
   Component bond differs by 9134.80956481391 kcal/mol...
   Component angle differs by 133632.7393063646 kcal/mol...
   Component nb differs by 20.69041805350191 kcal/mol...
   Component torsion differs by 4091.354365169632 kcal/mol...
Molecule 4160 has energy difference of 119689.20711285966 kcal/mol; out of tolerance.
   Component bond differs by 6305.69794136004 kcal/mol...
   Component angle differs by 109419.0987475168 kcal/mol...
   Component nb differs by 42.99886581080642 kcal/mol...
   Component torsion differs by 4007.4092897936275 kcal/mol...
Molecule 4162 has energy difference of 115017.63422646992 kcal/mol; out of tolerance.
   Component bond differs by 7601.6797817397155 kcal/mol...
   Component angle differs by 100956.5320767529 kcal/mol...
   Component nb differs by 13.897870505672655 kcal/mol...
   Component torsion differs by 6473.320238482967 kcal/mol...
Molecule 4165 has energy difference of 117519.61694681318 kcal/mol; out of tolerance.
   Component bond differs by 7002.767461572479 kcal/mol...
   Component angle differs by 108312.84832858254 kcal/mol...
   Component nb differs by 10.128462521557093 kcal/mol...
   Component torsion differs by 2214.129619179725 kcal/mol...
Molecule 4169 has energy difference of 80889.10517448219 kcal/mol; out of tolerance.
   Component bond differs by 4192.729139813127 kcal/mol...
   Component angle differs by 76685.05728273274 kcal/mol...
   Component nb differs by 15.003957329684036 kcal/mol...
   Component torsion differs by 26.322709265997933 kcal/mol...
Molecule 4171 has energy difference of 179557.74623972608 kcal/mol; out of tolerance.
   Component bond differs by 11413.502159544565 kcal/mol...
   Component angle differs by 162649.837083868 kcal/mol...
   Component nb differs by 51.30400437870037 kcal/mol...
   Component torsion differs by 5545.711000692218 kcal/mol...
Molecule 4173 has energy difference of 120536.3848320032 kcal/mol; out of tolerance.
   Component bond differs by 7622.063010541548 kcal/mol...
   Component angle differs by 109090.78457171358 kcal/mol...
   Component nb differs by 19.767896736152778 kcal/mol...
   Component torsion differs by 3843.30514648421 kcal/mol...
Molecule 4174 has energy difference of 72758.86791451459 kcal/mol; out of tolerance.
   Component bond differs by 5252.499540527333 kcal/mol...
   Component angle differs by 64370.05222086081 kcal/mol...
   Component torsion differs by 3135.2191054369773 kcal/mol...
Molecule 4179 has energy difference of 131084.40979233064 kcal/mol; out of tolerance.
   Component bond differs by 6831.471246681763 kcal/mol...
   Component angle differs by 120072.55161696153 kcal/mol...
   Component nb differs by 49.20195605750182 kcal/mol...
   Component torsion differs by 4229.588884744829 kcal/mol...
Molecule 4180 has energy difference of 109905.24956162275 kcal/mol; out of tolerance.
   Component bond differs by 7366.747367196331 kcal/mol...
   Component angle differs by 100061.37936598236 kcal/mol...
   Component nb differs by 15.855713051036544 kcal/mol...
   Component torsion differs by 2492.978541495107 kcal/mol...
Molecule 4182 has energy difference of 51752.99288982639 kcal/mol; out of tolerance.
   Component bond differs by 4001.591413939703 kcal/mol...
   Component angle differs by 46459.258266909455 kcal/mol...
   Component nb differs by 4.869208316946403 kcal/mol...
   Component torsion differs by 1297.0124172941828 kcal/mol...
Molecule 4184 has energy difference of 80581.25562039735 kcal/mol; out of tolerance.
   Component bond differs by 4880.190653369755 kcal/mol...
   Component angle differs by 73371.23826827215 kcal/mol...
   Component nb differs by 7.037443780910775 kcal/mol...
   Component torsion differs by 2336.8641425363553 kcal/mol...
Molecule 4185 has energy difference of 77544.08205551028 kcal/mol; out of tolerance.
   Component bond differs by 4240.672384665548 kcal/mol...
   Component angle differs by 72305.80617302428 kcal/mol...
   Component torsion differs by 1001.2992219053933 kcal/mol...
Molecule 4187 has energy difference of 107854.32170062143 kcal/mol; out of tolerance.
   Component bond differs by 6173.41163887571 kcal/mol...
   Component angle differs by 96519.55382468447 kcal/mol...
   Component nb differs by 6.499863772764395 kcal/mol...
   Component torsion differs by 5167.856100834025 kcal/mol...
Molecule 4188 has energy difference of 49570.731556144296 kcal/mol; out of tolerance.
   Component bond differs by 2913.100864787702 kcal/mol...
   Component angle differs by 44056.78178152699 kcal/mol...
   Component torsion differs by 2599.9638912307173 kcal/mol...
Molecule 4189 has energy difference of 95975.72601258739 kcal/mol; out of tolerance.
   Component bond differs by 7561.689002824417 kcal/mol...
   Component angle differs by 86298.07513077244 kcal/mol...
   Component nb differs by 27.870280498050814 kcal/mol...
   Component torsion differs by 2143.832159488602 kcal/mol...
Molecule 4190 has energy difference of 158155.77309162245 kcal/mol; out of tolerance.
   Component bond differs by 9844.453870173276 kcal/mol...
   Component angle differs by 144623.64429310735 kcal/mol...
   Component nb differs by 38.20973205702892 kcal/mol...
   Component torsion differs by 3725.8846603988422 kcal/mol...
Molecule 4193 has energy difference of 118933.16679434918 kcal/mol; out of tolerance.
   Component bond differs by 7341.476771066598 kcal/mol...
   Component angle differs by 108340.85989144111 kcal/mol...
   Component nb differs by 6.106300588896785 kcal/mol...
   Component torsion differs by 3256.936432430378 kcal/mol...
Molecule 4194 has energy difference of 154251.61417867843 kcal/mol; out of tolerance.
   Component bond differs by 9484.020998002221 kcal/mol...
   Component angle differs by 139675.0687398321 kcal/mol...
   Component nb differs by 21.232905427645303 kcal/mol...
   Component torsion differs by 5113.757346271773 kcal/mol...
Molecule 4195 has energy difference of 121791.11886489435 kcal/mol; out of tolerance.
   Component bond differs by 8280.001340970604 kcal/mol...
   Component angle differs by 109116.80267986201 kcal/mol...
   Component nb differs by 14.303238982774705 kcal/mol...
   Component torsion differs by 4408.6180830445055 kcal/mol...
Molecule 4196 has energy difference of 109492.82572998376 kcal/mol; out of tolerance.
   Component bond differs by 6958.120195321942 kcal/mol...
   Component angle differs by 100281.21413534685 kcal/mol...
   Component nb differs by 8.181028816409574 kcal/mol...
   Component torsion differs by 2261.6724281313855 kcal/mol...
Molecule 4200 has energy difference of 130784.25047653694 kcal/mol; out of tolerance.
   Component bond differs by 8250.037155593209 kcal/mol...
   Component angle differs by 120575.68231209833 kcal/mol...
   Component nb differs by 9.720369427144044 kcal/mol...
   Component torsion differs by 1968.251378272526 kcal/mol...
Molecule 4207 has energy difference of 75850.01102520451 kcal/mol; out of tolerance.
   Component bond differs by 5938.253047672163 kcal/mol...
   Component angle differs by 66117.00280033406 kcal/mol...
   Component torsion differs by 3797.9929129644497 kcal/mol...
Molecule 4209 has energy difference of 87548.0405340081 kcal/mol; out of tolerance.
   Component bond differs by 5880.788584889622 kcal/mol...
   Component angle differs by 79254.6028104372 kcal/mol...
   Component torsion differs by 2416.060779523127 kcal/mol...
Molecule 4211 has energy difference of 81866.21953040689 kcal/mol; out of tolerance.
   Component bond differs by 5031.144552889366 kcal/mol...
   Component angle differs by 73828.61876367425 kcal/mol...
   Component torsion differs by 3009.73055402462 kcal/mol...
Molecule 4212 has energy difference of 128219.72986463943 kcal/mol; out of tolerance.
   Component bond differs by 6770.804703645753 kcal/mol...
   Component angle differs by 120643.27708274142 kcal/mol...
   Component nb differs by 96.57293677703674 kcal/mol...
   Component torsion differs by 902.2210150293029 kcal/mol...
Molecule 4213 has energy difference of 175357.85932965777 kcal/mol; out of tolerance.
   Component bond differs by 10209.5113418328 kcal/mol...
   Component angle differs by 159947.87488371326 kcal/mol...
   Component nb differs by 11.084713108530146 kcal/mol...
   Component torsion differs by 5211.557817220209 kcal/mol...
Molecule 4214 has energy difference of 152598.68525307244 kcal/mol; out of tolerance.
   Component bond differs by 10172.384991595793 kcal/mol...
   Component angle differs by 140464.49206079266 kcal/mol...
   Component nb differs by 75.79392264215046 kcal/mol...
   Component torsion differs by 2037.6021233261336 kcal/mol...
Molecule 4215 has energy difference of 161532.48800508605 kcal/mol; out of tolerance.
   Component bond differs by 8044.648026005618 kcal/mol...
   Component angle differs by 151699.66392673147 kcal/mol...
   Component nb differs by 35.85807044065844 kcal/mol...
   Component torsion differs by 1824.03412278964 kcal/mol...
Molecule 4216 has energy difference of 44240.09659859276 kcal/mol; out of tolerance.
   Component bond differs by 3148.657027315935 kcal/mol...
   Component angle differs by 39498.01700879795 kcal/mol...
   Component nb differs by 6.573933330881092 kcal/mol...
   Component torsion differs by 1599.9964958097592 kcal/mol...
Molecule 4217 has energy difference of 59387.198511371425 kcal/mol; out of tolerance.
   Component bond differs by 3882.7568387754627 kcal/mol...
   Component angle differs by 54216.376636161134 kcal/mol...
   Component torsion differs by 1287.7868767360876 kcal/mol...
Molecule 4221 has energy difference of 144185.89896978874 kcal/mol; out of tolerance.
   Component bond differs by 9946.060439707551 kcal/mol...
   Component angle differs by 125766.93687447223 kcal/mol...
   Component nb differs by 13.98502598300992 kcal/mol...
   Component torsion differs by 8486.88668159195 kcal/mol...
Molecule 4222 has energy difference of 111776.31582302233 kcal/mol; out of tolerance.
   Component bond differs by 8750.54643575671 kcal/mol...
   Component angle differs by 101322.47355747546 kcal/mol...
   Component nb differs by 26.965901003449478 kcal/mol...
   Component torsion differs by 1730.2617307936143 kcal/mol...
Molecule 4223 has energy difference of 188896.90640652593 kcal/mol; out of tolerance.
   Component bond differs by 10457.866583555182 kcal/mol...
   Component angle differs by 175475.99109007942 kcal/mol...
   Component nb differs by 62.866041403435155 kcal/mol...
   Component torsion differs by 3025.9147742948167 kcal/mol...
Molecule 4224 has energy difference of 44948.021034490994 kcal/mol; out of tolerance.
   Component bond differs by 2880.359844964352 kcal/mol...
   Component angle differs by 42072.31129212181 kcal/mol...
Molecule 4227 has energy difference of 130773.81979463578 kcal/mol; out of tolerance.
   Component bond differs by 6577.452902134363 kcal/mol...
   Component angle differs by 119476.22959491701 kcal/mol...
   Component nb differs by 8.731841373235579 kcal/mol...
   Component torsion differs by 4728.869138957635 kcal/mol...
Molecule 4228 has energy difference of 162461.11023194567 kcal/mol; out of tolerance.
   Component bond differs by 9011.572951196065 kcal/mol...
   Component angle differs by 150452.69336869725 kcal/mol...
   Component nb differs by 16.330410127460446 kcal/mol...
   Component torsion differs by 3013.174322179785 kcal/mol...
Molecule 4229 has energy difference of 83739.71950709862 kcal/mol; out of tolerance.
   Component bond differs by 5671.72571905714 kcal/mol...
   Component angle differs by 74178.3123921212 kcal/mol...
   Component nb differs by 12.65909219983155 kcal/mol...
   Component torsion differs by 3902.3404881201163 kcal/mol...
Molecule 4230 has energy difference of 100829.91587325314 kcal/mol; out of tolerance.
   Component bond differs by 4749.124561173291 kcal/mol...
   Component angle differs by 92886.478707076 kcal/mol...
   Component nb differs by 5.670924557174003 kcal/mol...
   Component torsion differs by 3199.983529561021 kcal/mol...
Molecule 4232 has energy difference of 110964.65974689617 kcal/mol; out of tolerance.
   Component bond differs by 6268.426959324312 kcal/mol...
   Component angle differs by 98492.1812551092 kcal/mol...
   Component nb differs by 7.007690339469217 kcal/mol...
   Component torsion differs by 6211.059222802114 kcal/mol...
Molecule 4234 has energy difference of 126760.73376207493 kcal/mol; out of tolerance.
   Component bond differs by 9024.838924253452 kcal/mol...
   Component angle differs by 114805.71430786872 kcal/mol...
   Component nb differs by 1343.477266478038 kcal/mol...
   Component torsion differs by 4273.657796430782 kcal/mol...
Molecule 4236 has energy difference of 78588.30961214942 kcal/mol; out of tolerance.
   Component bond differs by 4860.885525074534 kcal/mol...
   Component angle differs by 73012.74629373243 kcal/mol...
   Component nb differs by 4.60722113825876 kcal/mol...
   Component torsion differs by 719.2850144807098 kcal/mol...
Molecule 4237 has energy difference of 106448.21001617234 kcal/mol; out of tolerance.
   Component bond differs by 7165.773648177241 kcal/mol...
   Component angle differs by 93824.95434432547 kcal/mol...
   Component torsion differs by 5458.767497094773 kcal/mol...
Molecule 4238 has energy difference of 121507.37055403765 kcal/mol; out of tolerance.
   Component bond differs by 7460.193800282125 kcal/mol...
   Component angle differs by 109542.90960306089 kcal/mol...
   Component nb differs by 18.877512370555934 kcal/mol...
   Component torsion differs by 4523.144663065192 kcal/mol...
Molecule 4239 has energy difference of 106488.47677209985 kcal/mol; out of tolerance.
   Component bond differs by 6356.503581908607 kcal/mol...
   Component angle differs by 96531.92051162173 kcal/mol...
   Component nb differs by 5.976104701200568 kcal/mol...
   Component torsion differs by 3606.028783270699 kcal/mol...
Molecule 4240 has energy difference of 68259.64304384906 kcal/mol; out of tolerance.
   Component bond differs by 4286.33694566719 kcal/mol...
   Component angle differs by 60840.421906475625 kcal/mol...
   Component nb differs by 5.230251865615685 kcal/mol...
   Component torsion differs by 3138.114443571868 kcal/mol...
Molecule 4242 has energy difference of 70338.71738871372 kcal/mol; out of tolerance.
   Component bond differs by 5330.154136521726 kcal/mol...
   Component angle differs by 64197.0061259266 kcal/mol...
   Component nb differs by 8.615820900429249 kcal/mol...
   Component torsion differs by 820.1729471658151 kcal/mol...
Molecule 4243 has energy difference of 98224.67055238914 kcal/mol; out of tolerance.
   Component bond differs by 5945.4285106320785 kcal/mol...
   Component angle differs by 89879.44354234367 kcal/mol...
   Component torsion differs by 2401.1738643322656 kcal/mol...
Molecule 4245 has energy difference of 175103.71544745067 kcal/mol; out of tolerance.
   Component bond differs by 8464.942732308618 kcal/mol...
   Component angle differs by 164537.97386346597 kcal/mol...
   Component nb differs by 46.74113100039041 kcal/mol...
   Component torsion differs by 2147.5399826764465 kcal/mol...
Molecule 4246 has energy difference of 72062.18283473478 kcal/mol; out of tolerance.
   Component bond differs by 4206.637494936552 kcal/mol...
   Component angle differs by 63854.88212332996 kcal/mol...
   Component torsion differs by 3999.972017877032 kcal/mol...
Molecule 4248 has energy difference of 98102.39809943651 kcal/mol; out of tolerance.
   Component bond differs by 5199.551722256241 kcal/mol...
   Component angle differs by 89870.49547157837 kcal/mol...
   Component torsion differs by 3034.554273405408 kcal/mol...
Molecule 4249 has energy difference of 206807.61967284358 kcal/mol; out of tolerance.
   Component bond differs by 12899.127539939762 kcal/mol...
   Component angle differs by 188746.87906462164 kcal/mol...
   Component nb differs by 5.854122198481471 kcal/mol...
   Component torsion differs by 5167.46719048066 kcal/mol...
Molecule 4250 has energy difference of 98747.09782272515 kcal/mol; out of tolerance.
   Component bond differs by 5544.114183358572 kcal/mol...
   Component angle differs by 89311.59785615816 kcal/mol...
   Component nb differs by 16.58227761586745 kcal/mol...
   Component torsion differs by 3907.968060824286 kcal/mol...
Molecule 4254 has energy difference of 88450.15139221972 kcal/mol; out of tolerance.
   Component bond differs by 3853.548852798198 kcal/mol...
   Component angle differs by 83085.34185237908 kcal/mol...
   Component nb differs by 6.598357695158713 kcal/mol...
   Component torsion differs by 1517.85904473761 kcal/mol...
Molecule 4255 has energy difference of 96384.58499777911 kcal/mol; out of tolerance.
   Component bond differs by 4266.750394525255 kcal/mol...
   Component angle differs by 91517.92377932357 kcal/mol...
   Component nb differs by 13.299036647432352 kcal/mol...
   Component torsion differs by 613.2098605777234 kcal/mol...
Molecule 4257 has energy difference of 185536.33311182287 kcal/mol; out of tolerance.
   Component bond differs by 10759.822945790014 kcal/mol...
   Component angle differs by 169664.96364608526 kcal/mol...
   Component nb differs by 18.292733943789088 kcal/mol...
   Component torsion differs by 5129.839253891375 kcal/mol...
Molecule 4258 has energy difference of 97192.24093428206 kcal/mol; out of tolerance.
   Component bond differs by 5502.780733101557 kcal/mol...
   Component angle differs by 85495.24494737913 kcal/mol...
   Component torsion differs by 6195.820960933502 kcal/mol...
Molecule 4261 has energy difference of 84358.18362797161 kcal/mol; out of tolerance.
   Component bond differs by 5715.367502708036 kcal/mol...
   Component angle differs by 73663.46270122725 kcal/mol...
   Component nb differs by 4.148306603238231 kcal/mol...
   Component torsion differs by 4983.5017306395475 kcal/mol...
Molecule 4262 has energy difference of 104788.52349726274 kcal/mol; out of tolerance.
   Component bond differs by 7006.19407352297 kcal/mol...
   Component angle differs by 94062.81556111034 kcal/mol...
   Component nb differs by 79.3634524200729 kcal/mol...
   Component torsion differs by 3798.877315049502 kcal/mol...
Molecule 4263 has energy difference of 96966.63964304759 kcal/mol; out of tolerance.
   Component bond differs by 4752.378786722704 kcal/mol...
   Component angle differs by 89534.44832379495 kcal/mol...
   Component nb differs by 4.545330847454052 kcal/mol...
   Component torsion differs by 2684.3578633773927 kcal/mol...
Molecule 4266 has energy difference of 124920.6714095087 kcal/mol; out of tolerance.
   Component bond differs by 6290.329826883737 kcal/mol...
   Component angle differs by 116141.1616882296 kcal/mol...
   Component nb differs by 13.833919901970596 kcal/mol...
   Component torsion differs by 2503.0138142973296 kcal/mol...
Molecule 4270 has energy difference of 89726.431250684 kcal/mol; out of tolerance.
   Component bond differs by 5433.653150907992 kcal/mol...
   Component angle differs by 81949.11961356808 kcal/mol...
   Component nb differs by 13.800739898027055 kcal/mol...
   Component torsion differs by 2357.4592261059815 kcal/mol...
Molecule 4274 has energy difference of 97463.91247933399 kcal/mol; out of tolerance.
   Component bond differs by 6413.9717321265125 kcal/mol...
   Component angle differs by 88169.38879944713 kcal/mol...
   Component nb differs by 6.750131161383854 kcal/mol...
   Component torsion differs by 2887.3020789217344 kcal/mol...
Molecule 4275 has energy difference of 131623.37643731872 kcal/mol; out of tolerance.
   Component bond differs by 6098.35974871452 kcal/mol...
   Component angle differs by 123090.6817906388 kcal/mol...
   Component nb differs by 9.87687363304375 kcal/mol...
   Component torsion differs by 2444.211771598415 kcal/mol...
Molecule 4276 has energy difference of 142431.81144377321 kcal/mol; out of tolerance.
   Component bond differs by 7940.639878736801 kcal/mol...
   Component angle differs by 129654.13211724014 kcal/mol...
   Component nb differs by 19.851029528984785 kcal/mol...
   Component torsion differs by 4856.89047732527 kcal/mol...
Molecule 4277 has energy difference of 124944.65695188793 kcal/mol; out of tolerance.
   Component bond differs by 7796.035667754461 kcal/mol...
   Component angle differs by 114074.32737985472 kcal/mol...
   Component nb differs by 17.4148187460118 kcal/mol...
   Component torsion differs by 3091.708723024782 kcal/mol...
Molecule 4280 has energy difference of 75157.70313226088 kcal/mol; out of tolerance.
   Component bond differs by 4173.751144656365 kcal/mol...
   Component angle differs by 70236.37442898718 kcal/mol...
   Component nb differs by 7.114179552812645 kcal/mol...
   Component torsion differs by 754.6917381701365 kcal/mol...
Molecule 4281 has energy difference of 80512.25965125568 kcal/mol; out of tolerance.
   Component bond differs by 6765.313522686775 kcal/mol...
   Component angle differs by 71704.78007204743 kcal/mol...
   Component nb differs by 33.95658704485941 kcal/mol...
   Component torsion differs by 2076.1226435663216 kcal/mol...
Molecule 4282 has energy difference of 137603.07990533178 kcal/mol; out of tolerance.
   Component bond differs by 7310.686715955237 kcal/mol...
   Component angle differs by 127088.6549935934 kcal/mol...
   Component nb differs by 10.873751343411579 kcal/mol...
   Component torsion differs by 3214.611947126545 kcal/mol...
Molecule 4283 has energy difference of 102749.56118795549 kcal/mol; out of tolerance.
   Component bond differs by 5075.488182961519 kcal/mol...
   Component angle differs by 96489.02982212257 kcal/mol...
   Component nb differs by 12.321910582658404 kcal/mol...
   Component torsion differs by 1197.3650934540744 kcal/mol...
Molecule 4287 has energy difference of 82780.79950256798 kcal/mol; out of tolerance.
   Component bond differs by 4016.4374133396072 kcal/mol...
   Component angle differs by 76969.38906662946 kcal/mol...
   Component nb differs by 5.026666776033639 kcal/mol...
   Component torsion differs by 1799.9996893749483 kcal/mol...
Molecule 4291 has energy difference of 116687.38740027393 kcal/mol; out of tolerance.
   Component bond differs by 6793.95129315106 kcal/mol...
   Component angle differs by 105103.09966759181 kcal/mol...
   Component nb differs by 16.33155387329502 kcal/mol...
   Component torsion differs by 4806.6679934043605 kcal/mol...
Molecule 4293 has energy difference of 40601.68767165205 kcal/mol; out of tolerance.
   Component bond differs by 3214.356572444005 kcal/mol...
   Component angle differs by 35300.15444461477 kcal/mol...
   Component torsion differs by 2086.8851177045835 kcal/mol...
Molecule 4294 has energy difference of 99196.91064259147 kcal/mol; out of tolerance.
   Component bond differs by 6939.1077870735235 kcal/mol...
   Component angle differs by 88171.13634802391 kcal/mol...
   Component torsion differs by 4085.856842841791 kcal/mol...
Molecule 4296 has energy difference of 108882.2972881324 kcal/mol; out of tolerance.
   Component bond differs by 6278.300964917388 kcal/mol...
   Component angle differs by 97984.50569817208 kcal/mol...
   Component torsion differs by 4621.982871465139 kcal/mol...
Molecule 4298 has energy difference of 76974.62998138665 kcal/mol; out of tolerance.
   Component bond differs by 5333.620443158817 kcal/mol...
   Component angle differs by 66760.09217433883 kcal/mol...
   Component nb differs by 19.075834640891962 kcal/mol...
   Component torsion differs by 4899.993198529899 kcal/mol...
Molecule 4300 has energy difference of 163551.63162727503 kcal/mol; out of tolerance.
   Component bond differs by 8770.859437056844 kcal/mol...
   Component angle differs by 153248.03482786496 kcal/mol...
   Component nb differs by 39.68370337285583 kcal/mol...
   Component torsion differs by 1572.4210657260555 kcal/mol...
Molecule 4301 has energy difference of 158383.85253668626 kcal/mol; out of tolerance.
   Component bond differs by 10002.49267511373 kcal/mol...
   Component angle differs by 142200.01426282298 kcal/mol...
   Component nb differs by 14.228260341453458 kcal/mol...
   Component torsion differs by 6195.5738590909905 kcal/mol...
Molecule 4302 has energy difference of 84348.64932669183 kcal/mol; out of tolerance.
   Component bond differs by 5101.653759230776 kcal/mol...
   Component angle differs by 75629.40384721247 kcal/mol...
   Component nb differs by 4.1095018728007275 kcal/mol...
   Component torsion differs by 3621.701222121412 kcal/mol...
Molecule 4305 has energy difference of 130103.80842387969 kcal/mol; out of tolerance.
   Component bond differs by 7378.345095400208 kcal/mol...
   Component angle differs by 117898.25874178392 kcal/mol...
   Component nb differs by 16.401913717171734 kcal/mol...
   Component torsion differs by 4843.606500412731 kcal/mol...
Molecule 4307 has energy difference of 123568.86389189042 kcal/mol; out of tolerance.
   Component bond differs by 7181.832389122924 kcal/mol...
   Component angle differs by 113955.38318633552 kcal/mol...
   Component nb differs by 16.966772270229217 kcal/mol...
   Component torsion differs by 2448.615088702212 kcal/mol...
Molecule 4310 has energy difference of 139368.0876910578 kcal/mol; out of tolerance.
   Component bond differs by 8587.01575184643 kcal/mol...
   Component angle differs by 125090.0110135784 kcal/mol...
   Component nb differs by 18.708487896901755 kcal/mol...
   Component torsion differs by 5709.769413529867 kcal/mol...
Molecule 4311 has energy difference of 107648.06397538322 kcal/mol; out of tolerance.
   Component bond differs by 8106.832079376691 kcal/mol...
   Component angle differs by 93183.05664243485 kcal/mol...
   Component nb differs by 6.984326468189242 kcal/mol...
   Component torsion differs by 6365.159580039876 kcal/mol...
Molecule 4312 has energy difference of 76338.5637083337 kcal/mol; out of tolerance.
   Component bond differs by 5232.102249115846 kcal/mol...
   Component angle differs by 69498.5902099398 kcal/mol...
   Component torsion differs by 1606.8639699383823 kcal/mol...
Molecule 4313 has energy difference of 88177.96920543369 kcal/mol; out of tolerance.
   Component bond differs by 5816.602902427136 kcal/mol...
   Component angle differs by 79354.28096508779 kcal/mol...
   Component nb differs by 4.211029123487 kcal/mol...
   Component torsion differs by 3011.2963670422578 kcal/mol...
Molecule 4314 has energy difference of 91592.70840331829 kcal/mol; out of tolerance.
   Component bond differs by 5404.97541415898 kcal/mol...
   Component angle differs by 83821.85856457432 kcal/mol...
   Component nb differs by 7.419935802341229 kcal/mol...
   Component torsion differs by 2373.2943603873464 kcal/mol...
Molecule 4315 has energy difference of 77155.7549808466 kcal/mol; out of tolerance.
   Component bond differs by 4640.0254699876605 kcal/mol...
   Component angle differs by 68776.69820614217 kcal/mol...
   Component torsion differs by 3736.3061626906915 kcal/mol...
Molecule 4317 has energy difference of 40320.518512604955 kcal/mol; out of tolerance.
   Component bond differs by 4075.334449995516 kcal/mol...
   Component angle differs by 34845.73197308144 kcal/mol...
   Component torsion differs by 1400.00732350992 kcal/mol...
Molecule 4318 has energy difference of 121659.0822183274 kcal/mol; out of tolerance.
   Component bond differs by 8432.349778366139 kcal/mol...
   Component angle differs by 109443.37657526691 kcal/mol...
   Component nb differs by 50.56654206266293 kcal/mol...
   Component torsion differs by 3833.9224067570244 kcal/mol...
Molecule 4319 has energy difference of 115116.3041302363 kcal/mol; out of tolerance.
   Component bond differs by 6995.11124402309 kcal/mol...
   Component angle differs by 103848.27128144704 kcal/mol...
   Component torsion differs by 4276.574768531834 kcal/mol...
Molecule 4321 has energy difference of 91173.78439409481 kcal/mol; out of tolerance.
   Component bond differs by 5764.454797566437 kcal/mol...
   Component angle differs by 84127.46611340372 kcal/mol...
   Component nb differs by 7.627430900895376 kcal/mol...
   Component torsion differs by 1289.49091402557 kcal/mol...
Molecule 4322 has energy difference of 63467.97673939215 kcal/mol; out of tolerance.
   Component bond differs by 4197.542717797509 kcal/mol...
   Component angle differs by 59179.79856336585 kcal/mol...
   Component torsion differs by 94.51959599128428 kcal/mol...
Molecule 4324 has energy difference of 119836.2086359082 kcal/mol; out of tolerance.
   Component bond differs by 8489.419883536082 kcal/mol...
   Component angle differs by 107937.63358250563 kcal/mol...
   Component nb differs by 16.029608046807958 kcal/mol...
   Component torsion differs by 3425.18477791329 kcal/mol...
Molecule 4326 has energy difference of 74146.61503158805 kcal/mol; out of tolerance.
   Component bond differs by 5706.466193841648 kcal/mol...
   Component angle differs by 65808.51514532532 kcal/mol...
   Component nb differs by 13.226662958071804 kcal/mol...
   Component torsion differs by 2644.860355379159 kcal/mol...
Molecule 4327 has energy difference of 62147.190681932065 kcal/mol; out of tolerance.
   Component bond differs by 4176.946127752193 kcal/mol...
   Component angle differs by 57066.81763058255 kcal/mol...
   Component torsion differs by 905.4991747136613 kcal/mol...
Molecule 4331 has energy difference of 146171.32656031413 kcal/mol; out of tolerance.
   Component bond differs by 9488.19357422725 kcal/mol...
   Component angle differs by 133385.01704584304 kcal/mol...
   Component nb differs by 10.361298252348863 kcal/mol...
   Component torsion differs by 3308.477238496185 kcal/mol...
Molecule 4332 has energy difference of 111069.06455752093 kcal/mol; out of tolerance.
   Component bond differs by 9193.555016951785 kcal/mol...
   Component angle differs by 98795.05166368144 kcal/mol...
   Component nb differs by 17.229751164620815 kcal/mol...
   Component torsion differs by 3097.687628052321 kcal/mol...
Molecule 4333 has energy difference of 123913.03926351073 kcal/mol; out of tolerance.
   Component bond differs by 5128.352536679263 kcal/mol...
   Component angle differs by 118579.81099586446 kcal/mol...
   Component nb differs by 4.9243002988368625 kcal/mol...
   Component torsion differs by 209.800031265842 kcal/mol...
Molecule 4334 has energy difference of 164328.70672789362 kcal/mol; out of tolerance.
   Component bond differs by 9287.677042456133 kcal/mol...
   Component angle differs by 150139.3088899284 kcal/mol...
   Component nb differs by 5.287507995764791 kcal/mol...
   Component torsion differs by 4907.008303504877 kcal/mol...
Molecule 4336 has energy difference of 81064.88375154961 kcal/mol; out of tolerance.
   Component bond differs by 5206.062796788469 kcal/mol...
   Component angle differs by 74706.82507890237 kcal/mol...
   Component nb differs by 5.907044853962896 kcal/mol...
   Component torsion differs by 1157.9029207127385 kcal/mol...
Molecule 4337 has energy difference of 86011.97271015501 kcal/mol; out of tolerance.
   Component bond differs by 5943.583383115871 kcal/mol...
   Component angle differs by 74649.94753158498 kcal/mol...
   Component torsion differs by 5419.675462721801 kcal/mol...
Molecule 4338 has energy difference of 129497.33156808808 kcal/mol; out of tolerance.
   Component bond differs by 7059.042952057756 kcal/mol...
   Component angle differs by 117882.73345051201 kcal/mol...
   Component nb differs by 16.47420169908897 kcal/mol...
   Component torsion differs by 4572.029367217409 kcal/mol...
Molecule 4342 has energy difference of 60189.16297820983 kcal/mol; out of tolerance.
   Component bond differs by 4848.101215462233 kcal/mol...
   Component angle differs by 53207.00933656217 kcal/mol...
   Component nb differs by 4.84949709189002 kcal/mol...
   Component torsion differs by 2138.901923277326 kcal/mol...
Molecule 4344 has energy difference of 155934.4744995161 kcal/mol; out of tolerance.
   Component bond differs by 8413.76854613838 kcal/mol...
   Component angle differs by 140626.23384642677 kcal/mol...
   Component torsion differs by 6897.295585494222 kcal/mol...
Molecule 4346 has energy difference of 56741.68844023383 kcal/mol; out of tolerance.
   Component bond differs by 4320.499382619433 kcal/mol...
   Component angle differs by 49466.78329096632 kcal/mol...
   Component torsion differs by 2953.2147781475505 kcal/mol...
Molecule 4347 has energy difference of 91640.10418004105 kcal/mol; out of tolerance.
   Component bond differs by 5783.794975431062 kcal/mol...
   Component angle differs by 83487.58491276857 kcal/mol...
   Component nb differs by 18.995931217966866 kcal/mol...
   Component torsion differs by 2387.720223059373 kcal/mol...
Molecule 4348 has energy difference of 81109.2950179869 kcal/mol; out of tolerance.
   Component bond differs by 6155.995861190584 kcal/mol...
   Component angle differs by 70654.69938545233 kcal/mol...
   Component nb differs by 11.482053361514376 kcal/mol...
   Component torsion differs by 4310.081824705479 kcal/mol...
Molecule 4350 has energy difference of 145363.85214092405 kcal/mol; out of tolerance.
   Component bond differs by 8041.986956077623 kcal/mol...
   Component angle differs by 132964.4876839092 kcal/mol...
   Component nb differs by 13.209601410234386 kcal/mol...
   Component torsion differs by 4370.5871023474665 kcal/mol...
Molecule 4356 has energy difference of 57666.5102441298 kcal/mol; out of tolerance.
   Component bond differs by 3724.0329675452836 kcal/mol...
   Component angle differs by 50746.80188392667 kcal/mol...
   Component nb differs by 4.323518919123047 kcal/mol...
   Component torsion differs by 3199.998911576976 kcal/mol...
Molecule 4358 has energy difference of 109369.09428948633 kcal/mol; out of tolerance.
   Component bond differs by 7692.299045586575 kcal/mol...
   Component angle differs by 98418.34513356768 kcal/mol...
   Component nb differs by 14.228010797150837 kcal/mol...
   Component torsion differs by 3272.6781211292355 kcal/mol...
Molecule 4363 has energy difference of 47641.743399758736 kcal/mol; out of tolerance.
   Component bond differs by 3739.3680678301876 kcal/mol...
   Component angle differs by 43806.232071049715 kcal/mol...
   Component torsion differs by 97.87499994428394 kcal/mol...
Molecule 4364 has energy difference of 125756.49350051004 kcal/mol; out of tolerance.
   Component bond differs by 7522.962401206456 kcal/mol...
   Component angle differs by 113966.70922961386 kcal/mol...
   Component nb differs by 21.819604537206388 kcal/mol...
   Component torsion differs by 4288.64147422691 kcal/mol...
Molecule 4365 has energy difference of 125359.77558801712 kcal/mol; out of tolerance.
   Component bond differs by 7228.418120846496 kcal/mol...
   Component angle differs by 113501.05376422635 kcal/mol...
   Component nb differs by 10.884406042171209 kcal/mol...
   Component torsion differs by 4641.188108986449 kcal/mol...
Molecule 4367 has energy difference of 89183.0841609926 kcal/mol; out of tolerance.
   Component bond differs by 5231.619139268352 kcal/mol...
   Component angle differs by 78154.22171122677 kcal/mol...
   Component torsion differs by 5799.940377222017 kcal/mol...
Molecule 4368 has energy difference of 58631.83258845487 kcal/mol; out of tolerance.
   Component bond differs by 3148.9271118867578 kcal/mol...
   Component angle differs by 51750.9759384897 kcal/mol...
   Component torsion differs by 3730.860637962029 kcal/mol...
Molecule 4370 has energy difference of 171563.2449827964 kcal/mol; out of tolerance.
   Component bond differs by 10978.684615737717 kcal/mol...
   Component angle differs by 155482.8569670087 kcal/mol...
   Component nb differs by 52.60080949170405 kcal/mol...
   Component torsion differs by 5154.304209541681 kcal/mol...
Molecule 4373 has energy difference of 108549.28979208998 kcal/mol; out of tolerance.
   Component bond differs by 6936.313903710625 kcal/mol...
   Component angle differs by 100096.01266046168 kcal/mol...
   Component nb differs by 5.431673120035719 kcal/mol...
   Component torsion differs by 1522.3949010377285 kcal/mol...
Molecule 4374 has energy difference of 88066.34331555794 kcal/mol; out of tolerance.
   Component bond differs by 6544.8673426188625 kcal/mol...
   Component angle differs by 78754.578222687 kcal/mol...
   Component nb differs by 23.88936869425427 kcal/mol...
   Component torsion differs by 2790.787118946324 kcal/mol...
Molecule 4376 has energy difference of 127218.31382303855 kcal/mol; out of tolerance.
   Component bond differs by 9030.160576701574 kcal/mol...
   Component angle differs by 112131.36768841758 kcal/mol...
   Component nb differs by 34.04354524682457 kcal/mol...
   Component torsion differs by 6090.829103166202 kcal/mol...
Molecule 4379 has energy difference of 72636.9958915261 kcal/mol; out of tolerance.
   Component bond differs by 4555.851475839898 kcal/mol...
   Component angle differs by 66290.85198034348 kcal/mol...
   Component nb differs by 7.698514082948687 kcal/mol...
   Component torsion differs by 1797.9909494256585 kcal/mol...
Molecule 4380 has energy difference of 101898.59710343563 kcal/mol; out of tolerance.
   Component bond differs by 7603.12167221936 kcal/mol...
   Component angle differs by 89399.33413040022 kcal/mol...
   Component nb differs by 17.808148861072805 kcal/mol...
   Component torsion differs by 4913.9494496771185 kcal/mol...
Molecule 4382 has energy difference of 184235.61095608838 kcal/mol; out of tolerance.
   Component bond differs by 10531.05393018216 kcal/mol...
   Component angle differs by 171870.89596585286 kcal/mol...
   Component nb differs by 17.348454428246722 kcal/mol...
   Component torsion differs by 1851.0095144816155 kcal/mol...
Molecule 4384 has energy difference of 136264.10578077735 kcal/mol; out of tolerance.
   Component bond differs by 8664.336266524842 kcal/mol...
   Component angle differs by 122101.50535812878 kcal/mol...
   Component nb differs by 24.608590424923513 kcal/mol...
   Component torsion differs by 5522.872746548675 kcal/mol...
Molecule 4385 has energy difference of 103289.18917845165 kcal/mol; out of tolerance.
   Component bond differs by 6325.382606674462 kcal/mol...
   Component angle differs by 92700.5481865774 kcal/mol...
   Component torsion differs by 4265.214782664546 kcal/mol...
Molecule 4386 has energy difference of 146637.59404663806 kcal/mol; out of tolerance.
   Component bond differs by 8108.437812950866 kcal/mol...
   Component angle differs by 136402.88525277018 kcal/mol...
   Component nb differs by 27.875697385004806 kcal/mol...
   Component torsion differs by 2154.146678301973 kcal/mol...
Molecule 4388 has energy difference of 115186.42059006335 kcal/mol; out of tolerance.
   Component bond differs by 6329.787596574578 kcal/mol...
   Component angle differs by 107121.97010807818 kcal/mol...
   Component nb differs by 48.038470243162465 kcal/mol...
   Component torsion differs by 1782.7013556537634 kcal/mol...
Molecule 4389 has energy difference of 131726.9462915433 kcal/mol; out of tolerance.
   Component bond differs by 9598.50279310768 kcal/mol...
   Component angle differs by 114366.93843569739 kcal/mol...
   Component nb differs by 12.668612513329817 kcal/mol...
   Component torsion differs by 7774.173675251587 kcal/mol...
Molecule 4390 has energy difference of 103971.59597636218 kcal/mol; out of tolerance.
   Component bond differs by 6888.787105172086 kcal/mol...
   Component angle differs by 91587.11846179579 kcal/mol...
   Component nb differs by 11.499195653003605 kcal/mol...
   Component torsion differs by 5507.189605047307 kcal/mol...
Molecule 4392 has energy difference of 146845.23001435047 kcal/mol; out of tolerance.
   Component bond differs by 8704.13026096578 kcal/mol...
   Component angle differs by 133935.6629449047 kcal/mol...
   Component nb differs by 9.171046455539589 kcal/mol...
   Component torsion differs by 4214.607854935511 kcal/mol...
Molecule 4396 has energy difference of 104151.24488166801 kcal/mol; out of tolerance.
   Component bond differs by 6235.071150403532 kcal/mol...
   Component angle differs by 96448.66230651966 kcal/mol...
   Component nb differs by 18.814496697146225 kcal/mol...
   Component torsion differs by 1486.325921441945 kcal/mol...
Molecule 4397 has energy difference of 80528.56128888657 kcal/mol; out of tolerance.
   Component bond differs by 5436.288641121746 kcal/mol...
   Component angle differs by 74711.73422062091 kcal/mol...
   Component nb differs by 50.63698126384644 kcal/mol...
   Component torsion differs by 431.1754084077552 kcal/mol...
Molecule 4398 has energy difference of 58306.247206232874 kcal/mol; out of tolerance.
   Component bond differs by 3883.8544894331167 kcal/mol...
   Component angle differs by 51884.046780188895 kcal/mol...
   Component nb differs by 6.792477789385599 kcal/mol...
   Component torsion differs by 2545.1384144002477 kcal/mol...
Molecule 4399 has energy difference of 47494.525261443945 kcal/mol; out of tolerance.
   Component bond differs by 3530.910697186864 kcal/mol...
   Component angle differs by 40863.19559202266 kcal/mol...
   Component torsion differs by 3099.9493748298164 kcal/mol...
Molecule 4401 has energy difference of 145587.8094356447 kcal/mol; out of tolerance.
   Component bond differs by 8448.817943463144 kcal/mol...
   Component angle differs by 133416.86887438915 kcal/mol...
   Component nb differs by 25.783158403952662 kcal/mol...
   Component torsion differs by 3747.90577619635 kcal/mol...
Molecule 4403 has energy difference of 172323.4285618275 kcal/mol; out of tolerance.
   Component bond differs by 10528.121045694443 kcal/mol...
   Component angle differs by 157809.98392279964 kcal/mol...
   Component nb differs by 242.6142141311115 kcal/mol...
   Component torsion differs by 4227.937807464484 kcal/mol...
Molecule 4404 has energy difference of 61926.89674556935 kcal/mol; out of tolerance.
   Component bond differs by 4373.687386302132 kcal/mol...
   Component angle differs by 54885.54645571304 kcal/mol...
   Component nb differs by 8.006947449651577 kcal/mol...
   Component torsion differs by 2675.669851003842 kcal/mol...
Molecule 4405 has energy difference of 198564.95331944994 kcal/mol; out of tolerance.
   Component bond differs by 12286.601880771617 kcal/mol...
   Component angle differs by 181379.38163736582 kcal/mol...
   Component nb differs by 19.145196702100453 kcal/mol...
   Component torsion differs by 4918.114998014585 kcal/mol...
Molecule 4406 has energy difference of 118946.62468462047 kcal/mol; out of tolerance.
   Component bond differs by 6867.77870034316 kcal/mol...
   Component angle differs by 107802.08485772721 kcal/mol...
   Component nb differs by 17.030989011528714 kcal/mol...
   Component torsion differs by 4293.7921155616295 kcal/mol...
Molecule 4407 has energy difference of 119302.42385836126 kcal/mol; out of tolerance.
   Component bond differs by 6778.914413644695 kcal/mol...
   Component angle differs by 107686.11317991198 kcal/mol...
   Component nb differs by 6.062399364545843 kcal/mol...
   Component torsion differs by 4843.458664169123 kcal/mol...
Molecule 4411 has energy difference of 76891.51544788685 kcal/mol; out of tolerance.
   Component bond differs by 4725.69876793126 kcal/mol...
   Component angle differs by 70574.72747718976 kcal/mol...
   Component nb differs by 6.902251243193506 kcal/mol...
   Component torsion differs by 1597.991454009021 kcal/mol...
Molecule 4413 has energy difference of 117940.71979050306 kcal/mol; out of tolerance.
   Component bond differs by 8080.178684697518 kcal/mol...
   Component angle differs by 102112.50865373679 kcal/mol...
   Component nb differs by 6.2544942804156465 kcal/mol...
   Component torsion differs by 7754.286946349178 kcal/mol...
Molecule 4419 has energy difference of 163714.6554663346 kcal/mol; out of tolerance.
   Component bond differs by 9861.354331283374 kcal/mol...
   Component angle differs by 149130.10774934586 kcal/mol...
   Component nb differs by 68.1416985713774 kcal/mol...
   Component torsion differs by 4791.335084276773 kcal/mol...
Molecule 4420 has energy difference of 117916.795160545 kcal/mol; out of tolerance.
   Component bond differs by 8190.615578135065 kcal/mol...
   Component angle differs by 106454.29527307418 kcal/mol...
   Component torsion differs by 3273.9186030912742 kcal/mol...
Molecule 4423 has energy difference of 111481.10015983983 kcal/mol; out of tolerance.
   Component bond differs by 6899.0510356195855 kcal/mol...
   Component angle differs by 98714.73491323988 kcal/mol...
   Component nb differs by 137.58522536299995 kcal/mol...
   Component torsion differs by 6004.899436343349 kcal/mol...
Molecule 4424 has energy difference of 137507.6940696722 kcal/mol; out of tolerance.
   Component bond differs by 8953.115887130052 kcal/mol...
   Component angle differs by 123653.02294058164 kcal/mol...
   Component nb differs by 53.31186238333234 kcal/mol...
   Component torsion differs by 4954.867104343845 kcal/mol...
Molecule 4427 has energy difference of 83568.08775953484 kcal/mol; out of tolerance.
   Component bond differs by 5364.09006135653 kcal/mol...
   Component angle differs by 76740.11617424883 kcal/mol...
   Component nb differs by 4.240493148378092 kcal/mol...
   Component torsion differs by 1468.1220170778502 kcal/mol...
Molecule 4432 has energy difference of 53008.41492492648 kcal/mol; out of tolerance.
   Component bond differs by 3038.362626829312 kcal/mol...
   Component angle differs by 47653.97964428387 kcal/mol...
   Component torsion differs by 2315.087246155711 kcal/mol...
Molecule 4434 has energy difference of 115638.94480728504 kcal/mol; out of tolerance.
   Component bond differs by 6558.639258324313 kcal/mol...
   Component angle differs by 104518.81562667534 kcal/mol...
   Component nb differs by 7.664843154645584 kcal/mol...
   Component torsion differs by 4569.154765440037 kcal/mol...
Molecule 4435 has energy difference of 98997.1780061533 kcal/mol; out of tolerance.
   Component bond differs by 5813.0372403099855 kcal/mol...
   Component angle differs by 89489.49168628817 kcal/mol...
   Component nb differs by 7.759503005626351 kcal/mol...
   Component torsion differs by 3702.4085825607804 kcal/mol...
Molecule 4436 has energy difference of 100285.54857279887 kcal/mol; out of tolerance.
   Component bond differs by 6343.457534783356 kcal/mol...
   Component angle differs by 88321.34792814583 kcal/mol...
   Component torsion differs by 5621.702511640136 kcal/mol...
Molecule 4437 has energy difference of 63543.6707913035 kcal/mol; out of tolerance.
   Component bond differs by 4204.843077513859 kcal/mol...
   Component angle differs by 59239.45823217748 kcal/mol...
   Component torsion differs by 102.29256327647047 kcal/mol...
Molecule 4438 has energy difference of 81436.7150805819 kcal/mol; out of tolerance.
   Component bond differs by 5085.998967208458 kcal/mol...
   Component angle differs by 74629.21289454088 kcal/mol...
   Component nb differs by 6.429729159473204 kcal/mol...
   Component torsion differs by 1727.9329479920266 kcal/mol...
Molecule 4439 has energy difference of 116112.79398294161 kcal/mol; out of tolerance.
   Component bond differs by 7357.85721807187 kcal/mol...
   Component angle differs by 104879.28703472718 kcal/mol...
   Component nb differs by 41.25350724493576 kcal/mol...
   Component torsion differs by 3916.9032373874825 kcal/mol...
Molecule 4441 has energy difference of 148936.9049161209 kcal/mol; out of tolerance.
   Component bond differs by 8224.48249958994 kcal/mol...
   Component angle differs by 135108.71492247723 kcal/mol...
   Component nb differs by 5.962834643937149 kcal/mol...
   Component torsion differs by 5609.670328697674 kcal/mol...
Molecule 4446 has energy difference of 123086.25109876088 kcal/mol; out of tolerance.
   Component bond differs by 8424.146739140477 kcal/mol...
   Component angle differs by 112417.8907838202 kcal/mol...
   Component nb differs by 10.32412263465617 kcal/mol...
   Component torsion differs by 2254.5376984348504 kcal/mol...
Molecule 4447 has energy difference of 85196.7222582241 kcal/mol; out of tolerance.
   Component bond differs by 4465.954137365294 kcal/mol...
   Component angle differs by 75949.35757162128 kcal/mol...
   Component torsion differs by 4783.982662364695 kcal/mol...
Molecule 4451 has energy difference of 98303.33283494072 kcal/mol; out of tolerance.
   Component bond differs by 6983.629586282703 kcal/mol...
   Component angle differs by 85188.15700123213 kcal/mol...
   Component nb differs by 8.628993429654885 kcal/mol...
   Component torsion differs by 6140.175240855559 kcal/mol...
Molecule 4452 has energy difference of 146420.0860076888 kcal/mol; out of tolerance.
   Component bond differs by 9686.777155144087 kcal/mol...
   Component angle differs by 134533.7450992834 kcal/mol...
   Component nb differs by 26.46562795883112 kcal/mol...
   Component torsion differs by 2226.029381220147 kcal/mol...
Molecule 4454 has energy difference of 71966.07762166731 kcal/mol; out of tolerance.
   Component bond differs by 5357.271891701755 kcal/mol...
   Component angle differs by 64101.33906176116 kcal/mol...
   Component nb differs by 15.115013875495384 kcal/mol...
   Component torsion differs by 2522.581682079888 kcal/mol...
Molecule 4458 has energy difference of 125426.65280860789 kcal/mol; out of tolerance.
   Component bond differs by 6297.640676261916 kcal/mol...
   Component angle differs by 116884.04107022157 kcal/mol...
   Component nb differs by 8.197482911137513 kcal/mol...
   Component torsion differs by 2253.1685450355358 kcal/mol...
Molecule 4459 has energy difference of 64361.59804331384 kcal/mol; out of tolerance.
   Component bond differs by 4464.794932728139 kcal/mol...
   Component angle differs by 56069.16840124005 kcal/mol...
   Component torsion differs by 3828.6172909662164 kcal/mol...
Molecule 4460 has energy difference of 90021.11006252983 kcal/mol; out of tolerance.
   Component bond differs by 4863.536286712513 kcal/mol...
   Component angle differs by 80373.8442472906 kcal/mol...
   Component nb differs by 16.220399500584886 kcal/mol...
   Component torsion differs by 4799.949928027285 kcal/mol...
Molecule 4461 has energy difference of 108276.83323753627 kcal/mol; out of tolerance.
   Component bond differs by 5697.06998449928 kcal/mol...
   Component angle differs by 98794.27402966174 kcal/mol...
   Component nb differs by 11.274830986277275 kcal/mol...
   Component torsion differs by 3796.764054361521 kcal/mol...
Molecule 4463 has energy difference of 108434.35939997944 kcal/mol; out of tolerance.
   Component bond differs by 7389.811548046549 kcal/mol...
   Component angle differs by 92990.93077563542 kcal/mol...
   Component nb differs by 5.465749947554554 kcal/mol...
   Component torsion differs by 8059.08282624501 kcal/mol...
Molecule 4466 has energy difference of 126574.52594477731 kcal/mol; out of tolerance.
   Component bond differs by 7473.667417251489 kcal/mol...
   Component angle differs by 116362.80435964014 kcal/mol...
   Component nb differs by 8.898966728675441 kcal/mol...
   Component torsion differs by 2746.9531346143594 kcal/mol...
Molecule 4468 has energy difference of 118453.10655186587 kcal/mol; out of tolerance.
   Component bond differs by 6654.25447278903 kcal/mol...
   Component angle differs by 106302.42225044162 kcal/mol...
   Component nb differs by 10.235333263441754 kcal/mol...
   Component torsion differs by 5506.665161898658 kcal/mol...
Molecule 4472 has energy difference of 101835.14884914084 kcal/mol; out of tolerance.
   Component bond differs by 4814.218747261186 kcal/mol...
   Component angle differs by 93860.09923307436 kcal/mol...
   Component nb differs by 59.65254660659268 kcal/mol...
   Component torsion differs by 3220.4834154118826 kcal/mol...
Molecule 4474 has energy difference of 88783.74514224306 kcal/mol; out of tolerance.
   Component bond differs by 5801.6713304577925 kcal/mol...
   Component angle differs by 80564.08978223233 kcal/mol...
   Component nb differs by 4.792062504037114 kcal/mol...
   Component torsion differs by 2422.7760920569744 kcal/mol...
Molecule 4475 has energy difference of 79600.11790580972 kcal/mol; out of tolerance.
   Component bond differs by 3937.9402063132034 kcal/mol...
   Component angle differs by 72466.30862279964 kcal/mol...
   Component nb differs by 4.855313200757805 kcal/mol...
   Component torsion differs by 3200.724389897626 kcal/mol...
Molecule 4476 has energy difference of 72376.89710094458 kcal/mol; out of tolerance.
   Component bond differs by 4286.38899011206 kcal/mol...
   Component angle differs by 65276.475022081424 kcal/mol...
   Component nb differs by 5.870808558781273 kcal/mol...
   Component torsion differs by 2819.903897309894 kcal/mol...
Molecule 4479 has energy difference of 102809.34625402864 kcal/mol; out of tolerance.
   Component bond differs by 6812.989426447195 kcal/mol...
   Component angle differs by 89841.66612184033 kcal/mol...
   Component nb differs by 7.040158164098255 kcal/mol...
   Component torsion differs by 6161.7308639052235 kcal/mol...
Molecule 4481 has energy difference of 157073.7476656297 kcal/mol; out of tolerance.
   Component bond differs by 10747.468570340163 kcal/mol...
   Component angle differs by 139875.6946549478 kcal/mol...
   Component nb differs by 4.537332696575986 kcal/mol...
   Component torsion differs by 6455.12177303833 kcal/mol...
Molecule 4483 has energy difference of 106478.76697968354 kcal/mol; out of tolerance.
   Component bond differs by 5746.894974824013 kcal/mol...
   Component angle differs by 94937.74400628271 kcal/mol...
   Component nb differs by 5.8055758110314315 kcal/mol...
   Component torsion differs by 5799.9335743878655 kcal/mol...
Molecule 4484 has energy difference of 73055.81678214148 kcal/mol; out of tolerance.
   Component bond differs by 5209.14539766612 kcal/mol...
   Component angle differs by 66355.89147485209 kcal/mol...
   Component nb differs by 8.000009520659184 kcal/mol...
   Component torsion differs by 1498.7799191439406 kcal/mol...
Molecule 4487 has energy difference of 118538.02475086153 kcal/mol; out of tolerance.
   Component bond differs by 8883.9131463088 kcal/mol...
   Component angle differs by 105199.93929596503 kcal/mol...
   Component nb differs by 33.850973917997806 kcal/mol...
   Component torsion differs by 4488.023282505721 kcal/mol...
Molecule 4488 has energy difference of 115150.19984807176 kcal/mol; out of tolerance.
   Component bond differs by 6072.956036829135 kcal/mol...
   Component angle differs by 102674.17883152852 kcal/mol...
   Component nb differs by 6.630717788905394 kcal/mol...
   Component torsion differs by 6409.695697503011 kcal/mol...
Molecule 4489 has energy difference of 72207.2195604181 kcal/mol; out of tolerance.
   Component bond differs by 3513.29044258279 kcal/mol...
   Component angle differs by 65579.75576134065 kcal/mol...
   Component torsion differs by 3117.832843750023 kcal/mol...
Molecule 4490 has energy difference of 110599.40538017242 kcal/mol; out of tolerance.
   Component bond differs by 6243.875507508252 kcal/mol...
   Component angle differs by 101798.68221188482 kcal/mol...
   Component nb differs by 11.916963726142924 kcal/mol...
   Component torsion differs by 2568.7646245055053 kcal/mol...
Molecule 4493 has energy difference of 150647.2844067713 kcal/mol; out of tolerance.
   Component bond differs by 6555.931997294968 kcal/mol...
   Component angle differs by 140262.49027004247 kcal/mol...
   Component nb differs by 20.981693105981105 kcal/mol...
   Component torsion differs by 3849.843832539879 kcal/mol...
Molecule 4494 has energy difference of 98880.77030475861 kcal/mol; out of tolerance.
   Component bond differs by 7100.738441395367 kcal/mol...
   Component angle differs by 90036.81298422077 kcal/mol...
   Component nb differs by 16.973620403170294 kcal/mol...
   Component torsion differs by 1760.192499545651 kcal/mol...
Molecule 4495 has energy difference of 78708.16688303981 kcal/mol; out of tolerance.
   Component bond differs by 4162.921474397381 kcal/mol...
   Component angle differs by 69759.7691547276 kcal/mol...
   Component torsion differs by 4787.982001698148 kcal/mol...
Molecule 4497 has energy difference of 77932.40716998816 kcal/mol; out of tolerance.
   Component bond differs by 5312.289369218381 kcal/mol...
   Component angle differs by 67930.78921979797 kcal/mol...
   Component torsion differs by 4687.927661080531 kcal/mol...
Molecule 4499 has energy difference of 114324.43910826938 kcal/mol; out of tolerance.
   Component bond differs by 7139.572666898595 kcal/mol...
   Component angle differs by 103697.20672163082 kcal/mol...
   Component nb differs by 9.56437172639105 kcal/mol...
   Component torsion differs by 3497.2240914663594 kcal/mol...
Molecule 4500 has energy difference of 101452.79361424684 kcal/mol; out of tolerance.
   Component bond differs by 5526.58410318851 kcal/mol...
   Component angle differs by 90929.82154847009 kcal/mol...
   Component nb differs by 13.361515981440887 kcal/mol...
   Component torsion differs by 5009.749478569671 kcal/mol...
Molecule 4502 has energy difference of 118024.34667506284 kcal/mol; out of tolerance.
   Component bond differs by 7019.194125366705 kcal/mol...
   Component angle differs by 105419.30168253844 kcal/mol...
   Component nb differs by 14.046184653979573 kcal/mol...
   Component torsion differs by 5599.897051811674 kcal/mol...
Molecule 4503 has energy difference of 114066.897536989 kcal/mol; out of tolerance.
   Component bond differs by 6483.581433991298 kcal/mol...
   Component angle differs by 106652.25030937846 kcal/mol...
   Component nb differs by 192.88954403270708 kcal/mol...
   Component torsion differs by 1123.9553376519546 kcal/mol...
Molecule 4507 has energy difference of 107736.87193436484 kcal/mol; out of tolerance.
   Component bond differs by 6133.632703574027 kcal/mol...
   Component angle differs by 98597.47188456764 kcal/mol...
   Component nb differs by 11.738814716726692 kcal/mol...
   Component torsion differs by 3017.5061609398795 kcal/mol...
Molecule 4510 has energy difference of 109639.6845667924 kcal/mol; out of tolerance.
   Component bond differs by 7006.354218642997 kcal/mol...
   Component angle differs by 98922.7388958974 kcal/mol...
   Component torsion differs by 3714.267717076919 kcal/mol...
Molecule 4511 has energy difference of 135259.11611455178 kcal/mol; out of tolerance.
   Component bond differs by 8708.203369488403 kcal/mol...
   Component angle differs by 119736.35686569594 kcal/mol...
   Component nb differs by 5.598214834338936 kcal/mol...
   Component torsion differs by 6820.154094201774 kcal/mol...
Molecule 4514 has energy difference of 69011.1825424572 kcal/mol; out of tolerance.
   Component bond differs by 4216.730121687458 kcal/mol...
   Component angle differs by 64625.90186586409 kcal/mol...
   Component torsion differs by 169.6284440424183 kcal/mol...
Molecule 4515 has energy difference of 151034.93501150803 kcal/mol; out of tolerance.
   Component bond differs by 7451.520219864431 kcal/mol...
   Component angle differs by 142837.81665197588 kcal/mol...
   Component nb differs by 27.63757945519419 kcal/mol...
   Component torsion differs by 773.2357191228787 kcal/mol...
Molecule 4516 has energy difference of 157064.18432177822 kcal/mol; out of tolerance.
   Component bond differs by 10106.263449925413 kcal/mol...
   Component angle differs by 140321.93225366785 kcal/mol...
   Component nb differs by 22.605914273714788 kcal/mol...
   Component torsion differs by 6658.594532458668 kcal/mol...
Molecule 4524 has energy difference of 65197.4843486873 kcal/mol; out of tolerance.
   Component bond differs by 3359.7563272201814 kcal/mol...
   Component angle differs by 61763.99093129573 kcal/mol...
   Component torsion differs by 77.56027984986345 kcal/mol...
Molecule 4527 has energy difference of 146144.3763166817 kcal/mol; out of tolerance.
   Component bond differs by 9235.719456712832 kcal/mol...
   Component angle differs by 131326.41037488254 kcal/mol...
   Component nb differs by 28.37955183298347 kcal/mol...
   Component torsion differs by 5610.626036919306 kcal/mol...
Molecule 4528 has energy difference of 100207.26027513828 kcal/mol; out of tolerance.
   Component bond differs by 4947.334647225223 kcal/mol...
   Component angle differs by 92031.23858479076 kcal/mol...
   Component nb differs by 7.256121941539533 kcal/mol...
   Component torsion differs by 3235.943165063838 kcal/mol...
Molecule 4530 has energy difference of 108267.63920659239 kcal/mol; out of tolerance.
   Component bond differs by 6900.866578607847 kcal/mol...
   Component angle differs by 96591.60246645419 kcal/mol...
   Component torsion differs by 4778.530088512922 kcal/mol...
Molecule 4531 has energy difference of 101986.86189823596 kcal/mol; out of tolerance.
   Component bond differs by 5632.68569007849 kcal/mol...
   Component angle differs by 90254.49276581622 kcal/mol...
   Component torsion differs by 6101.099708733984 kcal/mol...
Molecule 4532 has energy difference of 103687.22012351258 kcal/mol; out of tolerance.
   Component bond differs by 5045.413097478182 kcal/mol...
   Component angle differs by 96313.28204139059 kcal/mol...
   Component torsion differs by 2331.4992469115714 kcal/mol...
Molecule 4533 has energy difference of 99134.75255321868 kcal/mol; out of tolerance.
   Component bond differs by 6650.82100527341 kcal/mol...
   Component angle differs by 89427.03713087468 kcal/mol...
   Component nb differs by 17.183925589178674 kcal/mol...
   Component torsion differs by 3074.0783426597654 kcal/mol...
Molecule 4534 has energy difference of 85421.98907023578 kcal/mol; out of tolerance.
   Component bond differs by 4217.373894140618 kcal/mol...
   Component angle differs by 78963.5213696721 kcal/mol...
   Component torsion differs by 2243.4734147332933 kcal/mol...
Molecule 4536 has energy difference of 97710.5747033172 kcal/mol; out of tolerance.
   Component bond differs by 5232.2816208975455 kcal/mol...
   Component angle differs by 87685.08326734898 kcal/mol...
   Component nb differs by 6.764695614835411 kcal/mol...
   Component torsion differs by 4799.974510685501 kcal/mol...
Molecule 4537 has energy difference of 31798.90223159644 kcal/mol; out of tolerance.
   Component bond differs by 2735.2837476421096 kcal/mol...
   Component angle differs by 27867.803171336935 kcal/mol...
   Component torsion differs by 1196.1011558119767 kcal/mol...
Molecule 4538 has energy difference of 110386.40924481899 kcal/mol; out of tolerance.
   Component bond differs by 5846.384523044213 kcal/mol...
   Component angle differs by 103183.39391289413 kcal/mol...
   Component nb differs by 13.106374453034965 kcal/mol...
   Component torsion differs by 1369.7371833337065 kcal/mol...
Molecule 4539 has energy difference of 146084.22899227496 kcal/mol; out of tolerance.
   Component bond differs by 8249.520889145251 kcal/mol...
   Component angle differs by 136342.7462513196 kcal/mol...
   Component nb differs by 26.957073174585872 kcal/mol...
   Component torsion differs by 1518.9189249846595 kcal/mol...
Molecule 4541 has energy difference of 111252.22439211926 kcal/mol; out of tolerance.
   Component bond differs by 6481.435686934393 kcal/mol...
   Component angle differs by 102068.8451833793 kcal/mol...
   Component nb differs by 73.82485894028935 kcal/mol...
   Component torsion differs by 2775.7683807458643 kcal/mol...
Molecule 4542 has energy difference of 116622.47701725863 kcal/mol; out of tolerance.
   Component bond differs by 7497.909286066803 kcal/mol...
   Component angle differs by 106139.32479117268 kcal/mol...
   Component nb differs by 19.850559723219313 kcal/mol...
   Component torsion differs by 3005.093499742372 kcal/mol...
Molecule 4544 has energy difference of 90939.43755882452 kcal/mol; out of tolerance.
   Component bond differs by 7737.207715719077 kcal/mol...
   Component angle differs by 81097.40857951106 kcal/mol...
   Component nb differs by 7.542541824937369 kcal/mol...
   Component torsion differs by 2112.363805419307 kcal/mol...
Molecule 4545 has energy difference of 70010.99720944707 kcal/mol; out of tolerance.
   Component bond differs by 4925.208491936714 kcal/mol...
   Component angle differs by 61262.33266801627 kcal/mol...
   Component torsion differs by 3821.6991413225624 kcal/mol...
Molecule 4547 has energy difference of 79509.15495067342 kcal/mol; out of tolerance.
   Component bond differs by 3745.972242371711 kcal/mol...
   Component angle differs by 74121.2218099047 kcal/mol...
   Component torsion differs by 1644.1341130570156 kcal/mol...
Molecule 4548 has energy difference of 109405.30426185988 kcal/mol; out of tolerance.
   Component bond differs by 4660.922551691538 kcal/mol...
   Component angle differs by 102335.56104791483 kcal/mol...
   Component nb differs by 4.8885355318587935 kcal/mol...
   Component torsion differs by 2413.7091977853675 kcal/mol...
Molecule 4551 has energy difference of 163057.42355225817 kcal/mol; out of tolerance.
   Component bond differs by 9195.244905962196 kcal/mol...
   Component angle differs by 149592.49248214188 kcal/mol...
   Component nb differs by 38.65204171820435 kcal/mol...
   Component torsion differs by 4308.338205872323 kcal/mol...
Molecule 4552 has energy difference of 172968.0453747345 kcal/mol; out of tolerance.
   Component bond differs by 10512.525075808737 kcal/mol...
   Component angle differs by 155589.2437619941 kcal/mol...
   Component nb differs by 14.229175931361254 kcal/mol...
   Component torsion differs by 6880.505712863029 kcal/mol...
Molecule 4555 has energy difference of 109733.29077711109 kcal/mol; out of tolerance.
   Component bond differs by 4225.916396605625 kcal/mol...
   Component angle differs by 105515.8053066303 kcal/mol...
   Component nb differs by 8.43053239014662 kcal/mol...
Molecule 4558 has energy difference of 133762.56865159477 kcal/mol; out of tolerance.
   Component bond differs by 6943.407542499246 kcal/mol...
   Component angle differs by 123007.4298054701 kcal/mol...
   Component nb differs by 5.907190668736278 kcal/mol...
   Component torsion differs by 3817.638494294155 kcal/mol...
Molecule 4560 has energy difference of 87381.42553224899 kcal/mol; out of tolerance.
   Component bond differs by 4675.3875648120775 kcal/mol...
   Component angle differs by 81173.14040136292 kcal/mol...
   Component nb differs by 11.146395933476159 kcal/mol...
   Component torsion differs by 1544.0439620074792 kcal/mol...
Molecule 4561 has energy difference of 81703.11201784259 kcal/mol; out of tolerance.
   Component bond differs by 6154.485924677285 kcal/mol...
   Component angle differs by 71802.62798202442 kcal/mol...
   Component torsion differs by 3747.9570340229875 kcal/mol...
Molecule 4563 has energy difference of 145418.42437816443 kcal/mol; out of tolerance.
   Component bond differs by 8842.101217187012 kcal/mol...
   Component angle differs by 132148.406010996 kcal/mol...
   Component nb differs by 100.26376616598229 kcal/mol...
   Component torsion differs by 4528.180916147389 kcal/mol...
Molecule 4564 has energy difference of 87139.61902348715 kcal/mol; out of tolerance.
   Component bond differs by 5403.838640998014 kcal/mol...
   Component angle differs by 81261.9044764955 kcal/mol...
   Component nb differs by 5.6673269205187164 kcal/mol...
   Component torsion differs by 479.5432329141449 kcal/mol...
Molecule 4565 has energy difference of 168216.63147579384 kcal/mol; out of tolerance.
   Component bond differs by 11286.53924339575 kcal/mol...
   Component angle differs by 150522.67724127078 kcal/mol...
   Component nb differs by 19.306353279659294 kcal/mol...
   Component torsion differs by 6426.721344406984 kcal/mol...
Molecule 4568 has energy difference of 149053.58267527062 kcal/mol; out of tolerance.
   Component bond differs by 8935.245904477055 kcal/mol...
   Component angle differs by 133567.13102776816 kcal/mol...
   Component nb differs by 49.59804623376026 kcal/mol...
   Component torsion differs by 6600.803789259155 kcal/mol...
Molecule 4570 has energy difference of 98321.83525296199 kcal/mol; out of tolerance.
   Component bond differs by 6075.2600923515565 kcal/mol...
   Component angle differs by 88119.72109126636 kcal/mol...
   Component nb differs by 11.087083143300767 kcal/mol...
   Component torsion differs by 4137.941152487378 kcal/mol...
Molecule 4572 has energy difference of 84235.70999863277 kcal/mol; out of tolerance.
   Component bond differs by 5781.814033586473 kcal/mol...
   Component angle differs by 74539.792774747 kcal/mol...
   Component nb differs by 43.644591881277435 kcal/mol...
   Component torsion differs by 3957.747782180587 kcal/mol...
Molecule 4574 has energy difference of 129830.65964808073 kcal/mol; out of tolerance.
   Component bond differs by 7959.134893680677 kcal/mol...
   Component angle differs by 118664.85931833458 kcal/mol...
   Component nb differs by 34.40149016747491 kcal/mol...
   Component torsion differs by 3241.066926232949 kcal/mol...
Molecule 4575 has energy difference of 59459.81039385078 kcal/mol; out of tolerance.
   Component bond differs by 4432.8544733241915 kcal/mol...
   Component angle differs by 52873.05999520727 kcal/mol...
   Component torsion differs by 2153.2386362287075 kcal/mol...
Molecule 4576 has energy difference of 126605.83587895124 kcal/mol; out of tolerance.
   Component bond differs by 7513.897455836658 kcal/mol...
   Component angle differs by 118148.17250094112 kcal/mol...
   Component nb differs by 18.023983002957877 kcal/mol...
   Component torsion differs by 961.7899051764452 kcal/mol...
Molecule 4578 has energy difference of 89595.27991710794 kcal/mol; out of tolerance.
   Component bond differs by 5715.35460980787 kcal/mol...
   Component angle differs by 81538.18709141978 kcal/mol...
   Component nb differs by 10.7027763880049 kcal/mol...
   Component torsion differs by 2352.440992268289 kcal/mol...
Molecule 4579 has energy difference of 89416.76953004357 kcal/mol; out of tolerance.
   Component bond differs by 6710.338334979629 kcal/mol...
   Component angle differs by 80846.28549047926 kcal/mol...
   Component nb differs by 20.503352791876885 kcal/mol...
   Component torsion differs by 1880.6490573765586 kcal/mol...
Molecule 4584 has energy difference of 140092.76346470398 kcal/mol; out of tolerance.
   Component bond differs by 6851.543170846501 kcal/mol...
   Component angle differs by 128375.66888537983 kcal/mol...
   Component torsion differs by 4865.10782538337 kcal/mol...
Molecule 4585 has energy difference of 89732.11613328439 kcal/mol; out of tolerance.
   Component bond differs by 6903.282661017777 kcal/mol...
   Component angle differs by 79684.83753332071 kcal/mol...
   Component nb differs by 8.706271672683863 kcal/mol...
   Component torsion differs by 3152.702210618603 kcal/mol...
Molecule 4586 has energy difference of 101753.42750133148 kcal/mol; out of tolerance.
   Component bond differs by 5092.745926742927 kcal/mol...
   Component angle differs by 93220.31249054936 kcal/mol...
   Component torsion differs by 3443.416467624372 kcal/mol...
Molecule 4587 has energy difference of 175715.67729365718 kcal/mol; out of tolerance.
   Component bond differs by 10071.490160494115 kcal/mol...
   Component angle differs by 161499.15687543098 kcal/mol...
   Component nb differs by 172.6065067648947 kcal/mol...
   Component torsion differs by 4317.63676449693 kcal/mol...
Molecule 4591 has energy difference of 109964.64426514677 kcal/mol; out of tolerance.
   Component bond differs by 6213.306566299861 kcal/mol...
   Component angle differs by 98966.34538612835 kcal/mol...
   Component nb differs by 14.973208464876086 kcal/mol...
   Component torsion differs by 4799.965521183439 kcal/mol...
Molecule 4593 has energy difference of 120779.59772412895 kcal/mol; out of tolerance.
   Component bond differs by 8175.791173975673 kcal/mol...
   Component angle differs by 106979.22087723654 kcal/mol...
   Component nb differs by 20.7369592848702 kcal/mol...
   Component torsion differs by 5645.322632201605 kcal/mol...
Molecule 4595 has energy difference of 61507.22825209469 kcal/mol; out of tolerance.
   Component bond differs by 4333.119891310785 kcal/mol...
   Component angle differs by 54941.22989477861 kcal/mol...
   Component torsion differs by 2232.5942082048455 kcal/mol...
Molecule 4596 has energy difference of 123454.9784817949 kcal/mol; out of tolerance.
   Component bond differs by 8549.825565326884 kcal/mol...
   Component angle differs by 110492.32041541926 kcal/mol...
   Component nb differs by 10.5318337062311 kcal/mol...
   Component torsion differs by 4423.364334754971 kcal/mol...
Molecule 4597 has energy difference of 88566.19598991844 kcal/mol; out of tolerance.
   Component bond differs by 5275.513955874373 kcal/mol...
   Component angle differs by 82487.12090541369 kcal/mol...
   Component nb differs by 4.362654701302799 kcal/mol...
   Component torsion differs by 807.9237833316965 kcal/mol...
Molecule 4599 has energy difference of 139438.35828868623 kcal/mol; out of tolerance.
   Component bond differs by 8201.288414888488 kcal/mol...
   Component angle differs by 124444.75593251613 kcal/mol...
   Component nb differs by 7.6466486516878245 kcal/mol...
   Component torsion differs by 6799.960589933299 kcal/mol...
Molecule 4600 has energy difference of 86446.41415237811 kcal/mol; out of tolerance.
   Component bond differs by 4731.0460408574645 kcal/mol...
   Component angle differs by 78446.35748206521 kcal/mol...
   Component torsion differs by 3271.6642769119667 kcal/mol...
Molecule 4601 has energy difference of 86412.72742697324 kcal/mol; out of tolerance.
   Component bond differs by 5017.460377917662 kcal/mol...
   Component angle differs by 78157.79231697689 kcal/mol...
   Component torsion differs by 3240.852461076529 kcal/mol...
Molecule 4602 has energy difference of 123294.07374284472 kcal/mol; out of tolerance.
   Component bond differs by 7466.668807773403 kcal/mol...
   Component angle differs by 109771.99836528748 kcal/mol...
   Component nb differs by 8.488648578015304 kcal/mol...
   Component torsion differs by 6063.895218361851 kcal/mol...
Molecule 4605 has energy difference of 100589.73220983107 kcal/mol; out of tolerance.
   Component bond differs by 5298.7413213538875 kcal/mol...
   Component angle differs by 91330.46947292416 kcal/mol...
   Component nb differs by 36.651108049876804 kcal/mol...
   Component torsion differs by 3997.172523602894 kcal/mol...
Molecule 4606 has energy difference of 102569.8017569206 kcal/mol; out of tolerance.
   Component bond differs by 5616.962050378516 kcal/mol...
   Component angle differs by 93973.72918367272 kcal/mol...
   Component nb differs by 6.949789047436036 kcal/mol...
   Component torsion differs by 2986.060311916786 kcal/mol...
Molecule 4609 has energy difference of 134340.57348288962 kcal/mol; out of tolerance.
   Component bond differs by 7181.251891785682 kcal/mol...
   Component angle differs by 123425.67793194823 kcal/mol...
   Component nb differs by 4.926990798031454 kcal/mol...
   Component torsion differs by 3738.5706499537323 kcal/mol...
Molecule 4610 has energy difference of 141221.40294176477 kcal/mol; out of tolerance.
   Component bond differs by 9121.8409760303 kcal/mol...
   Component angle differs by 129128.18607618831 kcal/mol...
   Component nb differs by 54.9145320918596 kcal/mol...
   Component torsion differs by 3026.290421638014 kcal/mol...
Molecule 4612 has energy difference of 109546.868247785 kcal/mol; out of tolerance.
   Component bond differs by 6932.157271940046 kcal/mol...
   Component angle differs by 97328.26840810277 kcal/mol...
   Component torsion differs by 5285.800056724492 kcal/mol...
Molecule 4613 has energy difference of 143515.1801116668 kcal/mol; out of tolerance.
   Component bond differs by 6943.32326309205 kcal/mol...
   Component angle differs by 132663.85433078464 kcal/mol...
   Component nb differs by 13.703070504655187 kcal/mol...
   Component torsion differs by 3921.7055882947425 kcal/mol...
Molecule 4614 has energy difference of 84951.1738669482 kcal/mol; out of tolerance.
   Component bond differs by 6160.889578515828 kcal/mol...
   Component angle differs by 76411.31225201805 kcal/mol...
   Component nb differs by 169.70364571968486 kcal/mol...
   Component torsion differs by 2548.6756821340277 kcal/mol...
Molecule 4615 has energy difference of 67701.08309006889 kcal/mol; out of tolerance.
   Component bond differs by 4656.444717325982 kcal/mol...
   Component angle differs by 58405.5952158794 kcal/mol...
   Component nb differs by 4.535458673285347 kcal/mol...
   Component torsion differs by 4643.578615536788 kcal/mol...
Molecule 4619 has energy difference of 133886.2323679726 kcal/mol; out of tolerance.
   Component bond differs by 7223.957835158435 kcal/mol...
   Component angle differs by 122130.76612148536 kcal/mol...
   Component nb differs by 28.642028015827798 kcal/mol...
   Component torsion differs by 4560.150439344666 kcal/mol...
Molecule 4620 has energy difference of 77557.42958073308 kcal/mol; out of tolerance.
   Component bond differs by 4533.695427153448 kcal/mol...
   Component angle differs by 70656.05080138432 kcal/mol...
   Component torsion differs by 2369.7072058377303 kcal/mol...
Molecule 4621 has energy difference of 83183.70540188582 kcal/mol; out of tolerance.
   Component bond differs by 3471.952732487952 kcal/mol...
   Component angle differs by 77832.41794044423 kcal/mol...
   Component nb differs by 35.95547320863252 kcal/mol...
   Component torsion differs by 1915.2902021622806 kcal/mol...
Molecule 4624 has energy difference of 86901.36294737822 kcal/mol; out of tolerance.
   Component bond differs by 5428.011089395428 kcal/mol...
   Component angle differs by 78098.69419184256 kcal/mol...
   Component torsion differs by 3377.0098278916107 kcal/mol...
Molecule 4625 has energy difference of 150075.56014446536 kcal/mol; out of tolerance.
   Component bond differs by 6999.134003859558 kcal/mol...
   Component angle differs by 139283.36218862902 kcal/mol...
   Component nb differs by 13.903242281268273 kcal/mol...
   Component torsion differs by 3806.967194258063 kcal/mol...
Molecule 4626 has energy difference of 77296.36588918175 kcal/mol; out of tolerance.
   Component bond differs by 5100.425737078045 kcal/mol...
   Component angle differs by 70562.84503038098 kcal/mol...
   Component nb differs by 9.532720097501686 kcal/mol...
   Component torsion differs by 1642.6278418202298 kcal/mol...
Molecule 4629 has energy difference of 118498.36914998147 kcal/mol; out of tolerance.
   Component bond differs by 8144.154630472821 kcal/mol...
   Component angle differs by 108822.07523444854 kcal/mol...
   Component nb differs by 6.87829759945053 kcal/mol...
   Component torsion differs by 1539.017582659572 kcal/mol...
Molecule 4631 has energy difference of 65296.09946979496 kcal/mol; out of tolerance.
   Component bond differs by 4592.337476573224 kcal/mol...
   Component angle differs by 57286.874957853775 kcal/mol...
   Component nb differs by 4.857764122183309 kcal/mol...
   Component torsion differs by 3421.7447994901377 kcal/mol...
Molecule 4635 has energy difference of 73783.83984929552 kcal/mol; out of tolerance.
   Component bond differs by 4863.346580629506 kcal/mol...
   Component angle differs by 68057.52999256154 kcal/mol...
   Component nb differs by 4.717079903430609 kcal/mol...
   Component torsion differs by 867.6803560079027 kcal/mol...
Molecule 4637 has energy difference of 100770.00968593002 kcal/mol; out of tolerance.
   Component bond differs by 6671.880582982245 kcal/mol...
   Component angle differs by 92502.63933532235 kcal/mol...
   Component torsion differs by 1599.2638925084486 kcal/mol...
Molecule 4638 has energy difference of 67449.71527487814 kcal/mol; out of tolerance.
   Component bond differs by 4256.599551614307 kcal/mol...
   Component angle differs by 59160.64932124851 kcal/mol...
   Component nb differs by 5.1219408500684365 kcal/mol...
   Component torsion differs by 4037.588342865393 kcal/mol...
Molecule 4639 has energy difference of 115051.99840758627 kcal/mol; out of tolerance.
   Component bond differs by 8710.136574376793 kcal/mol...
   Component angle differs by 101790.82074646669 kcal/mol...
   Component torsion differs by 4550.808148252932 kcal/mol...
Molecule 4640 has energy difference of 87239.39658222187 kcal/mol; out of tolerance.
   Component bond differs by 5392.492634648608 kcal/mol...
   Component angle differs by 78937.19497492832 kcal/mol...
   Component torsion differs by 2911.5410004819364 kcal/mol...
Molecule 4642 has energy difference of 62902.38099693564 kcal/mol; out of tolerance.
   Component bond differs by 4352.322315810765 kcal/mol...
   Component angle differs by 54033.164843472776 kcal/mol...
   Component torsion differs by 4517.6605392059255 kcal/mol...
Molecule 4648 has energy difference of 156650.15307629958 kcal/mol; out of tolerance.
   Component bond differs by 8114.0345750207825 kcal/mol...
   Component angle differs by 144915.91902965834 kcal/mol...
   Component nb differs by 16.13463418781244 kcal/mol...
   Component torsion differs by 3636.3341058082647 kcal/mol...
Molecule 4649 has energy difference of 145270.77527396462 kcal/mol; out of tolerance.
   Component bond differs by 8823.627081733794 kcal/mol...
   Component angle differs by 134450.99747030286 kcal/mol...
   Component nb differs by 46.760188011634575 kcal/mol...
   Component torsion differs by 2042.9109099396005 kcal/mol...
Molecule 4650 has energy difference of 109388.15407883949 kcal/mol; out of tolerance.
   Component bond differs by 4982.166802180504 kcal/mol...
   Component angle differs by 102825.89529414383 kcal/mol...
   Component nb differs by 9.609462714022396 kcal/mol...
   Component torsion differs by 1589.7014452291903 kcal/mol...
Molecule 4651 has energy difference of 66209.61909333362 kcal/mol; out of tolerance.
   Component bond differs by 4401.617981758281 kcal/mol...
   Component angle differs by 59471.53158851339 kcal/mol...
   Component torsion differs by 2338.6811429026557 kcal/mol...
Molecule 4652 has energy difference of 43893.132568846326 kcal/mol; out of tolerance.
   Component bond differs by 3614.826346756421 kcal/mol...
   Component angle differs by 38481.2860621286 kcal/mol...
   Component torsion differs by 1799.9210389313296 kcal/mol...
Molecule 4654 has energy difference of 112148.4672724092 kcal/mol; out of tolerance.
   Component bond differs by 5979.391242485969 kcal/mol...
   Component angle differs by 102993.11341196946 kcal/mol...
   Component nb differs by 24.01916295978369 kcal/mol...
   Component torsion differs by 3199.98178091353 kcal/mol...
Molecule 4656 has energy difference of 127338.73480862354 kcal/mol; out of tolerance.
   Component bond differs by 7451.889294988685 kcal/mol...
   Component angle differs by 116557.17200222542 kcal/mol...
   Component nb differs by 19.306721157972316 kcal/mol...
   Component torsion differs by 3348.98023256743 kcal/mol...
Molecule 4657 has energy difference of 35809.03079734448 kcal/mol; out of tolerance.
   Component bond differs by 3244.8123866605315 kcal/mol...
   Component angle differs by 31141.39826826432 kcal/mol...
   Component nb differs by 4.303281207246169 kcal/mol...
   Component torsion differs by 1427.1234236268651 kcal/mol...
Molecule 4658 has energy difference of 78730.65307373939 kcal/mol; out of tolerance.
   Component bond differs by 5575.71981461031 kcal/mol...
   Component angle differs by 69855.15453020186 kcal/mol...
   Component torsion differs by 3303.5100896632152 kcal/mol...
Molecule 4659 has energy difference of 96031.63198012554 kcal/mol; out of tolerance.
   Component bond differs by 4483.015852228561 kcal/mol...
   Component angle differs by 88760.28242369386 kcal/mol...
   Component nb differs by 11.662342233231096 kcal/mol...
   Component torsion differs by 2799.996046436372 kcal/mol...
Molecule 4660 has energy difference of 97732.06625543028 kcal/mol; out of tolerance.
   Component bond differs by 5062.473894818228 kcal/mol...
   Component angle differs by 89472.6562560481 kcal/mol...
   Component nb differs by 8.288904504881211 kcal/mol...
   Component torsion differs by 3205.225009068831 kcal/mol...
Molecule 4664 has energy difference of 181213.3188761495 kcal/mol; out of tolerance.
   Component bond differs by 10584.85579145718 kcal/mol...
   Component angle differs by 168382.28393962278 kcal/mol...
   Component nb differs by 44.8150884303595 kcal/mol...
   Component torsion differs by 2290.994233499897 kcal/mol...
Molecule 4665 has energy difference of 189494.95112761765 kcal/mol; out of tolerance.
   Component bond differs by 12371.634858078192 kcal/mol...
   Component angle differs by 170164.28161700082 kcal/mol...
   Component nb differs by 29.74136087158844 kcal/mol...
   Component torsion differs by 6988.77601341027 kcal/mol...
Molecule 4667 has energy difference of 158072.82817299836 kcal/mol; out of tolerance.
   Component bond differs by 9824.416010776873 kcal/mol...
   Component angle differs by 142436.81704036446 kcal/mol...
   Component nb differs by 41.5598600327316 kcal/mol...
   Component torsion differs by 5853.15498188976 kcal/mol...
Molecule 4668 has energy difference of 93036.9395282509 kcal/mol; out of tolerance.
   Component bond differs by 5275.649875870606 kcal/mol...
   Component angle differs by 85427.15907228817 kcal/mol...
   Component nb differs by 4.034281907783375 kcal/mol...
   Component torsion differs by 2338.1648619999078 kcal/mol...
Molecule 4675 has energy difference of 74783.32171774472 kcal/mol; out of tolerance.
   Component bond differs by 4673.6181765196325 kcal/mol...
   Component angle differs by 67714.58284269704 kcal/mol...
   Component nb differs by 4.8578470434965935 kcal/mol...
   Component torsion differs by 2399.9785455715482 kcal/mol...
Molecule 4677 has energy difference of 110820.46029145393 kcal/mol; out of tolerance.
   Component bond differs by 6364.884675446238 kcal/mol...
   Component angle differs by 101259.01487913594 kcal/mol...
   Component nb differs by 4.061425784223677 kcal/mol...
   Component torsion differs by 3200.622162655981 kcal/mol...
Molecule 4679 has energy difference of 73509.06588391186 kcal/mol; out of tolerance.
   Component bond differs by 4549.295777786162 kcal/mol...
   Component angle differs by 67221.93974525252 kcal/mol...
   Component torsion differs by 1740.2375655158517 kcal/mol...
Molecule 4681 has energy difference of 89220.66982326329 kcal/mol; out of tolerance.
   Component bond differs by 5763.927801088847 kcal/mol...
   Component angle differs by 81831.35706446604 kcal/mol...
   Component nb differs by 4.965153633345457 kcal/mol...
   Component torsion differs by 1630.3501113417606 kcal/mol...
Molecule 4686 has energy difference of 73749.00117441376 kcal/mol; out of tolerance.
   Component bond differs by 4577.27403095794 kcal/mol...
   Component angle differs by 67653.87626752205 kcal/mol...
   Component nb differs by 7.482031574021598 kcal/mol...
   Component torsion differs by 1525.3329075077872 kcal/mol...
Molecule 4687 has energy difference of 88282.20343209845 kcal/mol; out of tolerance.
   Component bond differs by 4537.056390550832 kcal/mol...
   Component angle differs by 80592.50482823222 kcal/mol...
   Component nb differs by 14.993814292605595 kcal/mol...
   Component torsion differs by 3167.6360276080104 kcal/mol...
Molecule 4688 has energy difference of 105474.65492511565 kcal/mol; out of tolerance.
   Component bond differs by 5406.762029812143 kcal/mol...
   Component angle differs by 99189.5324417982 kcal/mol...
   Component nb differs by 8.579979935697818 kcal/mol...
   Component torsion differs by 886.9404334410224 kcal/mol...
Molecule 4690 has energy difference of 89288.9693798312 kcal/mol; out of tolerance.
   Component bond differs by 4621.0618082568335 kcal/mol...
   Component angle differs by 80225.39655638239 kcal/mol...
   Component nb differs by 8.457234124461097 kcal/mol...
   Component torsion differs by 4450.968249316426 kcal/mol...
Molecule 4691 has energy difference of 101219.76343718202 kcal/mol; out of tolerance.
   Component bond differs by 5810.940867023799 kcal/mol...
   Component angle differs by 91541.88852140108 kcal/mol...
   Component nb differs by 4.547397705171199 kcal/mol...
   Component torsion differs by 3871.481446462317 kcal/mol...
Molecule 4693 has energy difference of 150797.85680526996 kcal/mol; out of tolerance.
   Component bond differs by 6762.462421483392 kcal/mol...
   Component angle differs by 143190.38334622106 kcal/mol...
   Component nb differs by 24.819356059533156 kcal/mol...
   Component torsion differs by 869.8303936250571 kcal/mol...
Molecule 4694 has energy difference of 65488.03384262953 kcal/mol; out of tolerance.
   Component bond differs by 4239.242728533718 kcal/mol...
   Component angle differs by 57253.40045815017 kcal/mol...
   Component nb differs by 4.541936135584578 kcal/mol...
   Component torsion differs by 3999.9325920812207 kcal/mol...
Molecule 4696 has energy difference of 77257.71701048515 kcal/mol; out of tolerance.
   Component bond differs by 5420.649609254644 kcal/mol...
   Component angle differs by 68025.60684452024 kcal/mol...
   Component torsion differs by 3809.741734467661 kcal/mol...
Molecule 4698 has energy difference of 120990.73898860079 kcal/mol; out of tolerance.
   Component bond differs by 7310.022038761279 kcal/mol...
   Component angle differs by 106692.15924699615 kcal/mol...
   Component nb differs by 9.376063707767763 kcal/mol...
   Component torsion differs by 6997.93376655113 kcal/mol...
Molecule 4699 has energy difference of 162937.8434551763 kcal/mol; out of tolerance.
   Component bond differs by 10587.436156658207 kcal/mol...
   Component angle differs by 144995.6629052711 kcal/mol...
   Component nb differs by 20.654540732982873 kcal/mol...
   Component torsion differs by 7375.39893397996 kcal/mol...
Molecule 4700 has energy difference of 97946.49671823124 kcal/mol; out of tolerance.
   Component bond differs by 6468.57484196627 kcal/mol...
   Component angle differs by 87600.46205945741 kcal/mol...
   Component nb differs by 15.072756467924627 kcal/mol...
   Component torsion differs by 3892.532573275483 kcal/mol...
Molecule 4702 has energy difference of 178361.88560058415 kcal/mol; out of tolerance.
   Component bond differs by 10847.450567276685 kcal/mol...
   Component angle differs by 163311.44246952652 kcal/mol...
   Component nb differs by 33.55544267120573 kcal/mol...
   Component torsion differs by 4236.548006452114 kcal/mol...
Molecule 4703 has energy difference of 118111.32784108575 kcal/mol; out of tolerance.
   Component bond differs by 7434.532988585333 kcal/mol...
   Component angle differs by 105808.64647912058 kcal/mol...
   Component nb differs by 7.929125404539488 kcal/mol...
   Component torsion differs by 4876.077498784379 kcal/mol...
Molecule 4704 has energy difference of 112707.73134678307 kcal/mol; out of tolerance.
   Component bond differs by 7023.6859932528405 kcal/mol...
   Component angle differs by 102716.20390687593 kcal/mol...
   Component nb differs by 13.154225633438283 kcal/mol...
   Component torsion differs by 2980.9956722877378 kcal/mol...
Molecule 4706 has energy difference of 169333.2509997653 kcal/mol; out of tolerance.
   Component bond differs by 9413.739396437672 kcal/mol...
   Component angle differs by 153358.32043053082 kcal/mol...
   Component nb differs by 220.45208947784923 kcal/mol...
   Component torsion differs by 6781.643262274708 kcal/mol...
Molecule 4708 has energy difference of 123908.76271832366 kcal/mol; out of tolerance.
   Component bond differs by 6766.39940313884 kcal/mol...
   Component angle differs by 114021.46854048406 kcal/mol...
   Component nb differs by 68.5385803062902 kcal/mol...
   Component torsion differs by 3189.4333550070487 kcal/mol...
Molecule 4709 has energy difference of 154386.97095952203 kcal/mol; out of tolerance.
   Component bond differs by 10463.863065995656 kcal/mol...
   Component angle differs by 136755.19569116298 kcal/mol...
   Component nb differs by 26.981016338465388 kcal/mol...
   Component torsion differs by 7194.893218701898 kcal/mol...
Molecule 4710 has energy difference of 132145.38037199943 kcal/mol; out of tolerance.
   Component bond differs by 8621.450421853624 kcal/mol...
   Component angle differs by 120767.04607166443 kcal/mol...
   Component nb differs by 29.267413588186624 kcal/mol...
   Component torsion differs by 2786.1512920695614 kcal/mol...
Molecule 4711 has energy difference of 113740.16047405293 kcal/mol; out of tolerance.
   Component bond differs by 5939.792313642389 kcal/mol...
   Component angle differs by 107458.23316570741 kcal/mol...
   Component nb differs by 14.360190012856293 kcal/mol...
   Component torsion differs by 356.4951847159904 kcal/mol...
Molecule 4715 has energy difference of 80799.10649399617 kcal/mol; out of tolerance.
   Component bond differs by 5578.773799718127 kcal/mol...
   Component angle differs by 71981.0942434293 kcal/mol...
   Component nb differs by 4.218501079176621 kcal/mol...
   Component torsion differs by 3243.456951927912 kcal/mol...
Molecule 4717 has energy difference of 104607.39136730859 kcal/mol; out of tolerance.
   Component bond differs by 5979.605425542832 kcal/mol...
   Component angle differs by 93797.38931517713 kcal/mol...
   Component torsion differs by 4833.652791523341 kcal/mol...
Molecule 4718 has energy difference of 191537.97539163352 kcal/mol; out of tolerance.
   Component bond differs by 11357.406098093152 kcal/mol...
   Component angle differs by 175597.29703756003 kcal/mol...
   Component nb differs by 33.91572398109252 kcal/mol...
   Component torsion differs by 4617.187979961443 kcal/mol...
Molecule 4719 has energy difference of 155972.61198399667 kcal/mol; out of tolerance.
   Component bond differs by 9577.358307943152 kcal/mol...
   Component angle differs by 142002.47474684106 kcal/mol...
   Component nb differs by 13.746359357429368 kcal/mol...
   Component torsion differs by 4406.525288569872 kcal/mol...
Molecule 4722 has energy difference of 120346.17671823825 kcal/mol; out of tolerance.
   Component bond differs by 7542.902908943654 kcal/mol...
   Component angle differs by 105036.9645558815 kcal/mol...
   Component nb differs by 19.152975209339758 kcal/mol...
   Component torsion differs by 7785.462228622433 kcal/mol...
Molecule 4723 has energy difference of 131836.40104870507 kcal/mol; out of tolerance.
   Component bond differs by 8201.842791234303 kcal/mol...
   Component angle differs by 122065.52265884395 kcal/mol...
   Component nb differs by 17.593049232279707 kcal/mol...
   Component torsion differs by 1586.6286478591041 kcal/mol...
Molecule 4725 has energy difference of 124543.65940065919 kcal/mol; out of tolerance.
   Component bond differs by 6963.7990494728965 kcal/mol...
   Component angle differs by 113687.15481816341 kcal/mol...
   Component nb differs by 8.682947481173711 kcal/mol...
   Component torsion differs by 3901.3884805040448 kcal/mol...
Molecule 4730 has energy difference of 121522.69288152026 kcal/mol; out of tolerance.
   Component bond differs by 8145.288882566344 kcal/mol...
   Component angle differs by 109360.3142591338 kcal/mol...
   Component nb differs by 6.558680496968034 kcal/mol...
   Component torsion differs by 4023.648420317099 kcal/mol...
Molecule 4731 has energy difference of 88583.99452779631 kcal/mol; out of tolerance.
   Component bond differs by 5943.821346207925 kcal/mol...
   Component angle differs by 77095.23440779299 kcal/mol...
   Component torsion differs by 5543.4500830590205 kcal/mol...
Molecule 4735 has energy difference of 122868.2650788179 kcal/mol; out of tolerance.
   Component bond differs by 7669.781979144528 kcal/mol...
   Component angle differs by 108986.88389436973 kcal/mol...
   Component nb differs by 10.022671085185326 kcal/mol...
   Component torsion differs by 6221.6218763888355 kcal/mol...
Molecule 4736 has energy difference of 105276.13905188633 kcal/mol; out of tolerance.
   Component bond differs by 6875.891802338638 kcal/mol...
   Component angle differs by 93766.00733721923 kcal/mol...
   Component nb differs by 9.222769653106479 kcal/mol...
   Component torsion differs by 4643.462681981584 kcal/mol...
Molecule 4737 has energy difference of 86344.77908109034 kcal/mol; out of tolerance.
   Component bond differs by 4384.0216527727525 kcal/mol...
   Component angle differs by 79541.41099514422 kcal/mol...
   Component torsion differs by 2423.1668827196213 kcal/mol...
Molecule 4739 has energy difference of 126616.47603140779 kcal/mol; out of tolerance.
   Component bond differs by 7062.3840300245965 kcal/mol...
   Component angle differs by 115432.32103705134 kcal/mol...
   Component nb differs by 11.441551040029447 kcal/mol...
   Component torsion differs by 4133.212515371876 kcal/mol...
Molecule 4740 has energy difference of 151531.35455775567 kcal/mol; out of tolerance.
   Component bond differs by 9354.028793840182 kcal/mol...
   Component angle differs by 136884.8637520283 kcal/mol...
   Component nb differs by 233.28720203518375 kcal/mol...
   Component torsion differs by 5525.74921392239 kcal/mol...
Molecule 4743 has energy difference of 92437.70858885332 kcal/mol; out of tolerance.
   Component bond differs by 6218.330051917466 kcal/mol...
   Component angle differs by 83224.08684208595 kcal/mol...
   Component nb differs by 8.658743496417186 kcal/mol...
   Component torsion differs by 3003.950438346321 kcal/mol...
Molecule 4744 has energy difference of 85718.89924310226 kcal/mol; out of tolerance.
   Component bond differs by 3923.0561944668093 kcal/mol...
   Component angle differs by 77600.0280606946 kcal/mol...
   Component nb differs by 4.133106630190817 kcal/mol...
   Component torsion differs by 4199.948094571054 kcal/mol...
Molecule 4748 has energy difference of 131598.69607250983 kcal/mol; out of tolerance.
   Component bond differs by 7663.993933720297 kcal/mol...
   Component angle differs by 119115.61278270102 kcal/mol...
   Component nb differs by 27.238290178501 kcal/mol...
   Component torsion differs by 4846.3276462670465 kcal/mol...
Molecule 4749 has energy difference of 121820.6519605774 kcal/mol; out of tolerance.
   Component bond differs by 6214.734641113665 kcal/mol...
   Component angle differs by 114497.84644329829 kcal/mol...
   Component nb differs by 12.804184698826747 kcal/mol...
   Component torsion differs by 1120.8750608642615 kcal/mol...
Molecule 4750 has energy difference of 74464.05503184133 kcal/mol; out of tolerance.
   Component bond differs by 5652.829255883188 kcal/mol...
   Component angle differs by 65030.558853203336 kcal/mol...
   Component nb differs by 8.11592037332337 kcal/mol...
   Component torsion differs by 3788.7828431281237 kcal/mol...
Molecule 4751 has energy difference of 147256.13085270883 kcal/mol; out of tolerance.
   Component bond differs by 10527.94512703239 kcal/mol...
   Component angle differs by 133909.91732231993 kcal/mol...
   Component nb differs by 73.42583459416299 kcal/mol...
   Component torsion differs by 2891.6942379506645 kcal/mol...
Molecule 4757 has energy difference of 101221.15394455372 kcal/mol; out of tolerance.
   Component bond differs by 5491.5473532823435 kcal/mol...
   Component angle differs by 92135.34638126107 kcal/mol...
   Component nb differs by 6.834888394528373 kcal/mol...
   Component torsion differs by 3601.0950984048313 kcal/mol...
Molecule 4758 has energy difference of 108058.96956691328 kcal/mol; out of tolerance.
   Component bond differs by 5744.544904224236 kcal/mol...
   Component angle differs by 100612.53628487892 kcal/mol...
   Component nb differs by 4.279235064127734 kcal/mol...
   Component torsion differs by 1706.1676128742433 kcal/mol...
Molecule 4760 has energy difference of 121510.37023657821 kcal/mol; out of tolerance.
   Component bond differs by 7766.189040057076 kcal/mol...
   Component angle differs by 108802.96870569226 kcal/mol...
   Component nb differs by 8.296837200019546 kcal/mol...
   Component torsion differs by 4949.509328028906 kcal/mol...
Molecule 4761 has energy difference of 40905.790843495444 kcal/mol; out of tolerance.
   Component bond differs by 4025.8409261386046 kcal/mol...
   Component angle differs by 35324.49363293084 kcal/mol...
   Component torsion differs by 1557.7571823484825 kcal/mol...
Molecule 4767 has energy difference of 110459.04364959749 kcal/mol; out of tolerance.
   Component bond differs by 6468.455749712154 kcal/mol...
   Component angle differs by 100282.87340289181 kcal/mol...
   Component nb differs by 20.739082532104835 kcal/mol...
   Component torsion differs by 3728.453579525629 kcal/mol...
Molecule 4771 has energy difference of 62615.05462587377 kcal/mol; out of tolerance.
   Component bond differs by 4212.360029255822 kcal/mol...
   Component angle differs by 57009.47481957347 kcal/mol...
   Component nb differs by 6.801850865202104 kcal/mol...
   Component torsion differs by 1400.021627909677 kcal/mol...
Molecule 4772 has energy difference of 116262.99445566112 kcal/mol; out of tolerance.
   Component bond differs by 9257.659150599959 kcal/mol...
   Component angle differs by 103088.26387586811 kcal/mol...
   Component nb differs by 4.753489953376768 kcal/mol...
   Component torsion differs by 3921.824919146419 kcal/mol...
Molecule 4775 has energy difference of 119552.6423964589 kcal/mol; out of tolerance.
   Component bond differs by 7656.652542159324 kcal/mol...
   Component angle differs by 109546.50170047612 kcal/mol...
   Component nb differs by 9.20389235151552 kcal/mol...
   Component torsion differs by 2358.6920461749737 kcal/mol...
Molecule 4780 has energy difference of 138839.18216822384 kcal/mol; out of tolerance.
   Component bond differs by 7140.538381683218 kcal/mol...
   Component angle differs by 128333.66286908563 kcal/mol...
   Component nb differs by 7.751648573035148 kcal/mol...
   Component torsion differs by 3372.7325660280344 kcal/mol...
Molecule 4782 has energy difference of 163473.73187729353 kcal/mol; out of tolerance.
   Component bond differs by 9841.324406388327 kcal/mol...
   Component angle differs by 146235.31281784855 kcal/mol...
   Component nb differs by 18.45467394349555 kcal/mol...
   Component torsion differs by 7415.549327000143 kcal/mol...
Molecule 4784 has energy difference of 71194.99771678486 kcal/mol; out of tolerance.
   Component bond differs by 3892.7046515539346 kcal/mol...
   Component angle differs by 63910.17958323515 kcal/mol...
   Component nb differs by 7.816248597816821 kcal/mol...
   Component torsion differs by 3399.929730593589 kcal/mol...
Molecule 4787 has energy difference of 121277.27733254277 kcal/mol; out of tolerance.
   Component bond differs by 6816.787851731826 kcal/mol...
   Component angle differs by 108601.50939081315 kcal/mol...
   Component nb differs by 6.185065116476985 kcal/mol...
   Component torsion differs by 5865.165155114277 kcal/mol...
Molecule 4790 has energy difference of 99983.36734737741 kcal/mol; out of tolerance.
   Component bond differs by 6189.870144863672 kcal/mol...
   Component angle differs by 92192.75141929887 kcal/mol...
   Component nb differs by 35.925030889268726 kcal/mol...
   Component torsion differs by 1636.6708141041138 kcal/mol...
Molecule 4792 has energy difference of 106669.52221103766 kcal/mol; out of tolerance.
   Component bond differs by 7346.932929219572 kcal/mol...
   Component angle differs by 98463.42250813455 kcal/mol...
   Component nb differs by 13.178951409289567 kcal/mol...
   Component torsion differs by 872.3457250928315 kcal/mol...
Molecule 4793 has energy difference of 141708.53176225725 kcal/mol; out of tolerance.
   Component bond differs by 7779.769493309408 kcal/mol...
   Component angle differs by 128404.40947083083 kcal/mol...
   Component nb differs by 5.037214667984087 kcal/mol...
   Component torsion differs by 5529.390012784998 kcal/mol...
Molecule 4794 has energy difference of 177927.9611514995 kcal/mol; out of tolerance.
   Component bond differs by 11382.992835224592 kcal/mol...
   Component angle differs by 162346.13133906075 kcal/mol...
   Component nb differs by 45.353516046257845 kcal/mol...
   Component torsion differs by 4244.190493260368 kcal/mol...
Molecule 4796 has energy difference of 58619.09282228546 kcal/mol; out of tolerance.
   Component bond differs by 3949.9897142313052 kcal/mol...
   Component angle differs by 50743.76969369235 kcal/mol...
   Component torsion differs by 3928.2640197260203 kcal/mol...
Molecule 4798 has energy difference of 126020.52835212002 kcal/mol; out of tolerance.
   Component bond differs by 6305.841260001996 kcal/mol...
   Component angle differs by 114394.59513848639 kcal/mol...
   Component nb differs by 8.15131013763458 kcal/mol...
   Component torsion differs by 5328.243263769273 kcal/mol...
Molecule 4799 has energy difference of 155534.49787895655 kcal/mol; out of tolerance.
   Component bond differs by 10491.029689377941 kcal/mol...
   Component angle differs by 138327.5599913457 kcal/mol...
   Component nb differs by 16.140632719869366 kcal/mol...
   Component torsion differs by 6732.048830952773 kcal/mol...
Molecule 4802 has energy difference of 110224.14987993312 kcal/mol; out of tolerance.
   Component bond differs by 6446.22789370495 kcal/mol...
   Component angle differs by 99753.64501886537 kcal/mol...
   Component nb differs by 19.144377835940357 kcal/mol...
   Component torsion differs by 4043.4213451987425 kcal/mol...
Molecule 4803 has energy difference of 30734.560228636787 kcal/mol; out of tolerance.
   Component bond differs by 2431.5141243830953 kcal/mol...
   Component angle differs by 26317.116410072595 kcal/mol...
   Component nb differs by 10.01940897709778 kcal/mol...
   Component torsion differs by 1995.9491031581954 kcal/mol...
Molecule 4808 has energy difference of 88643.59764712573 kcal/mol; out of tolerance.
   Component bond differs by 6207.148122379229 kcal/mol...
   Component angle differs by 81135.00063841436 kcal/mol...
   Component nb differs by 6.3584170862452805 kcal/mol...
   Component torsion differs by 1307.8073034183842 kcal/mol...
Molecule 4809 has energy difference of 134296.07505835666 kcal/mol; out of tolerance.
   Component bond differs by 6891.944986280594 kcal/mol...
   Component angle differs by 123445.01636652321 kcal/mol...
   Component nb differs by 40.838781994291544 kcal/mol...
   Component torsion differs by 3999.952487547148 kcal/mol...
Molecule 4810 has energy difference of 123338.55914511721 kcal/mol; out of tolerance.
   Component bond differs by 7300.3708795765 kcal/mol...
   Component angle differs by 109760.58666031316 kcal/mol...
   Component nb differs by 41.88180740415162 kcal/mol...
   Component torsion differs by 6319.483412631699 kcal/mol...
Molecule 4811 has energy difference of 39986.37517973683 kcal/mol; out of tolerance.
   Component bond differs by 3909.0659319578863 kcal/mol...
   Component angle differs by 35375.3156444372 kcal/mol...
   Component torsion differs by 702.6877793664302 kcal/mol...
Molecule 4813 has energy difference of 99442.30184425086 kcal/mol; out of tolerance.
   Component bond differs by 8156.723631590313 kcal/mol...
   Component angle differs by 87189.15530475114 kcal/mol...
   Component torsion differs by 4098.816340440308 kcal/mol...
Molecule 4814 has energy difference of 83054.8437593462 kcal/mol; out of tolerance.
   Component bond differs by 4617.156064979966 kcal/mol...
   Component angle differs by 73654.42170014033 kcal/mol...
   Component torsion differs by 4785.45273500108 kcal/mol...
Molecule 4820 has energy difference of 143640.02663352885 kcal/mol; out of tolerance.
   Component bond differs by 9887.331469849703 kcal/mol...
   Component angle differs by 130148.04803407974 kcal/mol...
   Component nb differs by 6.274320574534957 kcal/mol...
   Component torsion differs by 3610.921450173929 kcal/mol...
Molecule 4823 has energy difference of 103786.9316625511 kcal/mol; out of tolerance.
   Component bond differs by 7049.67393438636 kcal/mol...
   Component angle differs by 90621.57384497033 kcal/mol...
   Component nb differs by 27.977330047126294 kcal/mol...
   Component torsion differs by 6143.661213241533 kcal/mol...
Molecule 4824 has energy difference of 105442.84685738488 kcal/mol; out of tolerance.
   Component bond differs by 5998.197562822553 kcal/mol...
   Component angle differs by 97169.30880236806 kcal/mol...
   Component nb differs by 9.850600815273037 kcal/mol...
   Component torsion differs by 2285.191093009547 kcal/mol...
Molecule 4825 has energy difference of 122336.63322546336 kcal/mol; out of tolerance.
   Component bond differs by 5933.627782243255 kcal/mol...
   Component angle differs by 116326.5679152919 kcal/mol...
   Component nb differs by 5.94859358884585 kcal/mol...
   Component torsion differs by 82.3861215170458 kcal/mol...
Molecule 4826 has energy difference of 147221.9686932324 kcal/mol; out of tolerance.
   Component bond differs by 8368.081817654624 kcal/mol...
   Component angle differs by 134683.4129033219 kcal/mol...
   Component nb differs by 6.342943105133562 kcal/mol...
   Component torsion differs by 4176.816915361027 kcal/mol...
Molecule 4828 has energy difference of 113639.03404551832 kcal/mol; out of tolerance.
   Component bond differs by 9580.446626286148 kcal/mol...
   Component angle differs by 99394.77935643394 kcal/mol...
   Component nb differs by 14.889064039410565 kcal/mol...
   Component torsion differs by 4678.697126837635 kcal/mol...
Molecule 4829 has energy difference of 125469.53819203145 kcal/mol; out of tolerance.
   Component bond differs by 9564.348694577138 kcal/mol...
   Component angle differs by 110471.5525609502 kcal/mol...
   Component nb differs by 27.171359665216055 kcal/mol...
   Component torsion differs by 5460.8082961693335 kcal/mol...
Molecule 4836 has energy difference of 104745.95587831162 kcal/mol; out of tolerance.
   Component bond differs by 7948.548060860326 kcal/mol...
   Component angle differs by 96383.5829476219 kcal/mol...
   Component nb differs by 225.42090324735332 kcal/mol...
   Component torsion differs by 639.2457730767494 kcal/mol...
Molecule 4841 has energy difference of 138658.39847993973 kcal/mol; out of tolerance.
   Component bond differs by 7403.117502473482 kcal/mol...
   Component angle differs by 128683.7268638831 kcal/mol...
   Component nb differs by 9.318191122301299 kcal/mol...
   Component torsion differs by 2580.8723047054323 kcal/mol...
Molecule 4846 has energy difference of 133548.51775088315 kcal/mol; out of tolerance.
   Component bond differs by 9528.607703580263 kcal/mol...
   Component angle differs by 118883.38935294437 kcal/mol...
   Component nb differs by 48.02078972366455 kcal/mol...
   Component torsion differs by 5184.541484082178 kcal/mol...
Molecule 4849 has energy difference of 101529.34621416515 kcal/mol; out of tolerance.
   Component bond differs by 6397.603231166 kcal/mol...
   Component angle differs by 93085.40246191605 kcal/mol...
   Component nb differs by 15.303235287074212 kcal/mol...
   Component torsion differs by 2061.643756370165 kcal/mol...
Molecule 4850 has energy difference of 42834.093159287055 kcal/mol; out of tolerance.
   Component bond differs by 3562.713453872636 kcal/mol...
   Component angle differs by 36832.82932438214 kcal/mol...
   Component torsion differs by 2438.076238735983 kcal/mol...
Molecule 4856 has energy difference of 165928.47885752615 kcal/mol; out of tolerance.
   Component bond differs by 11936.920230368261 kcal/mol...
   Component angle differs by 145321.5626235051 kcal/mol...
   Component nb differs by 22.10595104440777 kcal/mol...
   Component torsion differs by 8692.101954697213 kcal/mol...
Molecule 4858 has energy difference of 69536.08278634268 kcal/mol; out of tolerance.
   Component bond differs by 4800.217725743191 kcal/mol...
   Component angle differs by 59953.27372735167 kcal/mol...
   Component torsion differs by 4782.752369994886 kcal/mol...
Molecule 4859 has energy difference of 117718.52585525495 kcal/mol; out of tolerance.
   Component bond differs by 6924.00462981983 kcal/mol...
   Component angle differs by 107992.52131868002 kcal/mol...
   Component nb differs by 26.210311284546094 kcal/mol...
   Component torsion differs by 2828.210218039629 kcal/mol...
Molecule 4861 has energy difference of 151126.68278043007 kcal/mol; out of tolerance.
   Component bond differs by 10530.036273229898 kcal/mol...
   Component angle differs by 136583.04022695083 kcal/mol...
   Component nb differs by 97.18424951596512 kcal/mol...
   Component torsion differs by 4110.790529765298 kcal/mol...
Molecule 4863 has energy difference of 95805.22174747281 kcal/mol; out of tolerance.
   Component bond differs by 4777.547743075135 kcal/mol...
   Component angle differs by 85445.787810276 kcal/mol...
   Component torsion differs by 5583.607133975602 kcal/mol...
Molecule 4864 has energy difference of 92024.74192318674 kcal/mol; out of tolerance.
   Component bond differs by 7110.860645666407 kcal/mol...
   Component angle differs by 80368.19475156296 kcal/mol...
   Component nb differs by 14.465031792569475 kcal/mol...
   Component torsion differs by 4560.151557749962 kcal/mol...
Molecule 4865 has energy difference of 153169.49861230567 kcal/mol; out of tolerance.
   Component bond differs by 7799.657488049096 kcal/mol...
   Component angle differs by 143342.15572748333 kcal/mol...
   Component nb differs by 12.174931991974946 kcal/mol...
   Component torsion differs by 2039.8603287651847 kcal/mol...
Molecule 4866 has energy difference of 151104.2514498932 kcal/mol; out of tolerance.
   Component bond differs by 10568.876541151352 kcal/mol...
   Component angle differs by 134939.70176067713 kcal/mol...
   Component nb differs by 21.881666924947247 kcal/mol...
   Component torsion differs by 5617.554814989661 kcal/mol...
Molecule 4867 has energy difference of 120535.065859231 kcal/mol; out of tolerance.
   Component bond differs by 8039.751514472731 kcal/mol...
   Component angle differs by 107580.8791793688 kcal/mol...
   Component nb differs by 29.19068272950255 kcal/mol...
   Component torsion differs by 4943.625848118975 kcal/mol...
Molecule 4868 has energy difference of 156592.75182492254 kcal/mol; out of tolerance.
   Component bond differs by 9196.853698415762 kcal/mol...
   Component angle differs by 144493.91889445134 kcal/mol...
   Component nb differs by 17.24190608877996 kcal/mol...
   Component torsion differs by 2919.2211381441884 kcal/mol...
Molecule 4870 has energy difference of 81930.05237829965 kcal/mol; out of tolerance.
   Component bond differs by 3983.2931519752683 kcal/mol...
   Component angle differs by 76526.009056146 kcal/mol...
   Component nb differs by 5.078547605861077 kcal/mol...
   Component torsion differs by 1425.8287177842308 kcal/mol...
Molecule 4871 has energy difference of 76513.47557002284 kcal/mol; out of tolerance.
   Component bond differs by 4164.419951482681 kcal/mol...
   Component angle differs by 70017.84643898085 kcal/mol...
   Component nb differs by 5.653815964739712 kcal/mol...
   Component torsion differs by 2336.862995524057 kcal/mol...
Molecule 4872 has energy difference of 121294.59813374087 kcal/mol; out of tolerance.
   Component bond differs by 8940.219151797433 kcal/mol...
   Component angle differs by 107497.73372924414 kcal/mol...
   Component nb differs by 16.53148009163237 kcal/mol...
   Component torsion differs by 4873.176732790938 kcal/mol...
Molecule 4873 has energy difference of 136908.62700565974 kcal/mol; out of tolerance.
   Component bond differs by 10856.848653572531 kcal/mol...
   Component angle differs by 121897.4960270604 kcal/mol...
   Component nb differs by 163.0260995975282 kcal/mol...
   Component torsion differs by 4317.3084246243025 kcal/mol...
Molecule 4874 has energy difference of 180326.2280381227 kcal/mol; out of tolerance.
   Component bond differs by 8598.97991543493 kcal/mol...
   Component angle differs by 168941.23719463043 kcal/mol...
   Component nb differs by 31.29658979200608 kcal/mol...
   Component torsion differs by 2817.307517849376 kcal/mol...
Molecule 4878 has energy difference of 74809.40451396018 kcal/mol; out of tolerance.
   Component bond differs by 4911.058295090553 kcal/mol...
   Component angle differs by 68123.29860874123 kcal/mol...
   Component nb differs by 8.326960087717197 kcal/mol...
   Component torsion differs by 1783.37457021612 kcal/mol...
Molecule 4879 has energy difference of 136313.77768622074 kcal/mol; out of tolerance.
   Component bond differs by 7199.031115661716 kcal/mol...
   Component angle differs by 125737.02870247119 kcal/mol...
   Component nb differs by 17.835034084548333 kcal/mol...
   Component torsion differs by 3395.5529021724005 kcal/mol...
Molecule 4884 has energy difference of 58874.681664698874 kcal/mol; out of tolerance.
   Component bond differs by 4688.015710385685 kcal/mol...
   Component angle differs by 50176.4941847979 kcal/mol...
   Component nb differs by 8.699396594222089 kcal/mol...
   Component torsion differs by 4018.871166109509 kcal/mol...
Molecule 4886 has energy difference of 90190.17604582857 kcal/mol; out of tolerance.
   Component bond differs by 5186.070437648175 kcal/mol...
   Component angle differs by 81188.79605262354 kcal/mol...
   Component nb differs by 6.630645084504186 kcal/mol...
   Component torsion differs by 3821.940200641349 kcal/mol...
Molecule 4888 has energy difference of 104565.44497236884 kcal/mol; out of tolerance.
   Component bond differs by 6991.736602033012 kcal/mol...
   Component angle differs by 93873.45418972432 kcal/mol...
   Component nb differs by 9.474748240366829 kcal/mol...
   Component torsion differs by 3709.7289288518873 kcal/mol...
Molecule 4891 has energy difference of 142349.68813441086 kcal/mol; out of tolerance.
   Component bond differs by 9378.644918452721 kcal/mol...
   Component angle differs by 128116.5362176699 kcal/mol...
   Component nb differs by 21.444656928679514 kcal/mol...
   Component torsion differs by 4875.951655216899 kcal/mol...
Molecule 4892 has energy difference of 119500.13217612411 kcal/mol; out of tolerance.
   Component bond differs by 7108.577161753135 kcal/mol...
   Component angle differs by 109221.98753584926 kcal/mol...
   Component nb differs by 6.339079700450027 kcal/mol...
   Component torsion differs by 3175.9065582221756 kcal/mol...
Molecule 4893 has energy difference of 127887.96343896417 kcal/mol; out of tolerance.
   Component bond differs by 7756.894231219663 kcal/mol...
   Component angle differs by 116548.55048412054 kcal/mol...
   Component nb differs by 40.05254196261364 kcal/mol...
   Component torsion differs by 3622.571265586615 kcal/mol...
Molecule 4894 has energy difference of 87578.4403164796 kcal/mol; out of tolerance.
   Component bond differs by 5525.880192524347 kcal/mol...
   Component angle differs by 78344.48056627504 kcal/mol...
   Component nb differs by 10.620968101125124 kcal/mol...
   Component torsion differs by 3718.70052578134 kcal/mol...
Molecule 4895 has energy difference of 115816.27931008776 kcal/mol; out of tolerance.
   Component bond differs by 6464.608296251832 kcal/mol...
   Component angle differs by 106062.13262853351 kcal/mol...
   Component nb differs by 8.236139227275574 kcal/mol...
   Component torsion differs by 3297.7745245297065 kcal/mol...
Molecule 4898 has energy difference of 124278.0265872731 kcal/mol; out of tolerance.
   Component bond differs by 6249.668100794675 kcal/mol...
   Component angle differs by 111394.33057335268 kcal/mol...
   Component nb differs by 16.846311634051006 kcal/mol...
   Component torsion differs by 6650.8742247597875 kcal/mol...
Molecule 4899 has energy difference of 41112.72266424451 kcal/mol; out of tolerance.
   Component bond differs by 2858.371501755757 kcal/mol...
   Component angle differs by 36053.578679032085 kcal/mol...
   Component torsion differs by 2199.9961405926297 kcal/mol...
Molecule 4900 has energy difference of 122440.21326257836 kcal/mol; out of tolerance.
   Component bond differs by 8704.557052477601 kcal/mol...
   Component angle differs by 107715.88385248678 kcal/mol...
   Component nb differs by 13.753502991415392 kcal/mol...
   Component torsion differs by 6033.525860605408 kcal/mol...
Molecule 4901 has energy difference of 153593.85578258458 kcal/mol; out of tolerance.
   Component bond differs by 8891.567348591725 kcal/mol...
   Component angle differs by 139174.4908474209 kcal/mol...
   Component nb differs by 26.232062290328038 kcal/mol...
   Component torsion differs by 5554.029648862251 kcal/mol...
Molecule 4903 has energy difference of 103149.12964497114 kcal/mol; out of tolerance.
   Component bond differs by 7252.510391823482 kcal/mol...
   Component angle differs by 91046.99828063497 kcal/mol...
   Component nb differs by 15.530778232479632 kcal/mol...
   Component torsion differs by 4865.151750745161 kcal/mol...
Molecule 4904 has energy difference of 54195.48982225363 kcal/mol; out of tolerance.
   Component bond differs by 2645.2151745181877 kcal/mol...
   Component angle differs by 49953.569807406886 kcal/mol...
   Component torsion differs by 1599.99980821657 kcal/mol...
Molecule 4905 has energy difference of 158639.08198613778 kcal/mol; out of tolerance.
   Component bond differs by 10333.185778955114 kcal/mol...
   Component angle differs by 144058.21162293587 kcal/mol...
   Component nb differs by 72.14963895184084 kcal/mol...
   Component torsion differs by 4319.83422319866 kcal/mol...
Molecule 4908 has energy difference of 139266.07823684218 kcal/mol; out of tolerance.
   Component bond differs by 8182.601845567829 kcal/mol...
   Component angle differs by 126738.39412143489 kcal/mol...
   Component torsion differs by 4342.7256061329845 kcal/mol...
Molecule 4912 has energy difference of 188991.34912583613 kcal/mol; out of tolerance.
   Component bond differs by 11533.169401389705 kcal/mol...
   Component angle differs by 175078.97788502532 kcal/mol...
   Component nb differs by 75.41475425726651 kcal/mol...
   Component torsion differs by 2454.6165936784046 kcal/mol...
Molecule 4913 has energy difference of 149091.75152871775 kcal/mol; out of tolerance.
   Component bond differs by 8934.222531693968 kcal/mol...
   Component angle differs by 135950.6397506942 kcal/mol...
   Component nb differs by 35.22631380875192 kcal/mol...
   Component torsion differs by 4242.1155601383725 kcal/mol...
Molecule 4915 has energy difference of 94745.96288695415 kcal/mol; out of tolerance.
   Component bond differs by 5807.181062166071 kcal/mol...
   Component angle differs by 85866.43119435642 kcal/mol...
   Component nb differs by 7.7349822514512745 kcal/mol...
   Component torsion differs by 3080.085612683121 kcal/mol...
Molecule 4919 has energy difference of 79554.75228109366 kcal/mol; out of tolerance.
   Component bond differs by 4857.619938071642 kcal/mol...
   Component angle differs by 73306.44379753273 kcal/mol...
   Component nb differs by 24.166162659075077 kcal/mol...
   Component torsion differs by 1414.8547081483457 kcal/mol...
Molecule 4920 has energy difference of 79323.98660171941 kcal/mol; out of tolerance.
   Component bond differs by 4410.657118200508 kcal/mol...
   Component angle differs by 72520.96503856138 kcal/mol...
   Component nb differs by 7.601769408558734 kcal/mol...
   Component torsion differs by 2399.9662143660876 kcal/mol...
Molecule 4923 has energy difference of 132345.97861596977 kcal/mol; out of tolerance.
   Component bond differs by 9246.334276242367 kcal/mol...
   Component angle differs by 119229.11164824979 kcal/mol...
   Component nb differs by 35.9925047047931 kcal/mol...
   Component torsion differs by 3906.525196182401 kcal/mol...
Molecule 4927 has energy difference of 141745.00614542773 kcal/mol; out of tolerance.
   Component bond differs by 8794.885491327866 kcal/mol...
   Component angle differs by 127757.97565205657 kcal/mol...
   Component nb differs by 20.951995352129774 kcal/mol...
   Component torsion differs by 5213.096997395442 kcal/mol...
Molecule 4933 has energy difference of 145566.9623912744 kcal/mol; out of tolerance.
   Component bond differs by 10174.911473956452 kcal/mol...
   Component angle differs by 129331.613213781 kcal/mol...
   Component nb differs by 24.608821796773928 kcal/mol...
   Component torsion differs by 6085.046525333735 kcal/mol...
Molecule 4934 has energy difference of 125952.634722377 kcal/mol; out of tolerance.
   Component bond differs by 8552.461040613725 kcal/mol...
   Component angle differs by 112359.85619658821 kcal/mol...
   Component nb differs by 18.920698754077378 kcal/mol...
   Component torsion differs by 5059.238183929143 kcal/mol...
Molecule 4935 has energy difference of 97641.4053403993 kcal/mol; out of tolerance.
   Component bond differs by 4594.767292969503 kcal/mol...
   Component angle differs by 93044.61591496233 kcal/mol...
   Component nb differs by 16.04711868753295 kcal/mol...
   Component torsion differs by 18.069251154992855 kcal/mol...
Molecule 4936 has energy difference of 62803.18878477981 kcal/mol; out of tolerance.
   Component bond differs by 4585.0958534023675 kcal/mol...
   Component angle differs by 57522.518337293805 kcal/mol...
   Component nb differs by 74.13263427971462 kcal/mol...
   Component torsion differs by 769.7072283633545 kcal/mol...
Molecule 4937 has energy difference of 93301.48698610683 kcal/mol; out of tolerance.
   Component bond differs by 4837.719027142132 kcal/mol...
   Component angle differs by 84041.89875488883 kcal/mol...
   Component torsion differs by 4425.133907277911 kcal/mol...
Molecule 4940 has energy difference of 99783.31566496377 kcal/mol; out of tolerance.
   Component bond differs by 5901.390725407632 kcal/mol...
   Component angle differs by 89538.23113905171 kcal/mol...
   Component nb differs by 9.52220778194296 kcal/mol...
   Component torsion differs by 4353.216008286375 kcal/mol...
Molecule 4943 has energy difference of 60333.73736305237 kcal/mol; out of tolerance.
   Component bond differs by 2686.9000824458185 kcal/mol...
   Component angle differs by 55345.86869770014 kcal/mol...
   Component torsion differs by 2299.9898368276686 kcal/mol...
Molecule 4944 has energy difference of 114160.75609854588 kcal/mol; out of tolerance.
   Component bond differs by 7246.554535525439 kcal/mol...
   Component angle differs by 104113.30257919773 kcal/mol...
   Component torsion differs by 2801.4112931994587 kcal/mol...
Molecule 4945 has energy difference of 80358.0743780921 kcal/mol; out of tolerance.
   Component bond differs by 5972.7390880006305 kcal/mol...
   Component angle differs by 71987.87888159051 kcal/mol...
   Component torsion differs by 2396.700423426482 kcal/mol...
Molecule 4947 has energy difference of 153990.28387387333 kcal/mol; out of tolerance.
   Component bond differs by 9208.790272458147 kcal/mol...
   Component angle differs by 140975.56823322282 kcal/mol...
   Component nb differs by 15.472210656415958 kcal/mol...
   Component torsion differs by 3821.3975788487915 kcal/mol...
Molecule 4949 has energy difference of 148288.8536253292 kcal/mol; out of tolerance.
   Component bond differs by 9275.490036708845 kcal/mol...
   Component angle differs by 131615.632348338 kcal/mol...
   Component nb differs by 21.975656789200347 kcal/mol...
   Component torsion differs by 7419.706897071576 kcal/mol...
Molecule 4951 has energy difference of 77657.99538147911 kcal/mol; out of tolerance.
   Component bond differs by 3994.0157181103405 kcal/mol...
   Component angle differs by 69735.98470872072 kcal/mol...
   Component nb differs by 7.107627488801254 kcal/mol...
   Component torsion differs by 3935.102582136844 kcal/mol...
Molecule 4952 has energy difference of 105261.9464829006 kcal/mol; out of tolerance.
   Component bond differs by 5999.9601047426495 kcal/mol...
   Component angle differs by 93877.92826530903 kcal/mol...
   Component torsion differs by 5387.998834439405 kcal/mol...
Molecule 4953 has energy difference of 149133.14365088323 kcal/mol; out of tolerance.
   Component bond differs by 8030.319060147356 kcal/mol...
   Component angle differs by 137059.778658249 kcal/mol...
   Component nb differs by 12.072249117667036 kcal/mol...
   Component torsion differs by 4055.118181604514 kcal/mol...
Molecule 4954 has energy difference of 105083.75793746329 kcal/mol; out of tolerance.
   Component bond differs by 6091.038397809883 kcal/mol...
   Component angle differs by 93579.36325446212 kcal/mol...
   Component nb differs by 8.333249488812006 kcal/mol...
   Component torsion differs by 5421.689534680091 kcal/mol...
Molecule 4956 has energy difference of 86067.59104200079 kcal/mol; out of tolerance.
   Component bond differs by 6725.657314317466 kcal/mol...
   Component angle differs by 75392.94789146673 kcal/mol...
   Component nb differs by 40.41123140131998 kcal/mol...
   Component torsion differs by 3989.3970676179206 kcal/mol...
Molecule 4957 has energy difference of 150186.03584366388 kcal/mol; out of tolerance.
   Component bond differs by 7997.039518862014 kcal/mol...
   Component angle differs by 137204.4441658991 kcal/mol...
   Component nb differs by 25.201653302947566 kcal/mol...
   Component torsion differs by 5009.7538122057385 kcal/mol...
Molecule 4959 has energy difference of 89611.34394365997 kcal/mol; out of tolerance.
   Component bond differs by 5741.533909516432 kcal/mol...
   Component angle differs by 81261.53574627303 kcal/mol...
   Component nb differs by 13.495850472466602 kcal/mol...
   Component torsion differs by 2621.7701383429844 kcal/mol...
Molecule 4960 has energy difference of 160674.78697103538 kcal/mol; out of tolerance.
   Component bond differs by 10513.619876621085 kcal/mol...
   Component angle differs by 145307.11597514577 kcal/mol...
   Component nb differs by 21.886300251547777 kcal/mol...
   Component torsion differs by 4875.937419520052 kcal/mol...
Molecule 4961 has energy difference of 98795.86943330611 kcal/mol; out of tolerance.
   Component bond differs by 6896.611865151382 kcal/mol...
   Component angle differs by 88045.64597571785 kcal/mol...
   Component nb differs by 11.587657980644234 kcal/mol...
   Component torsion differs by 3865.199250417517 kcal/mol...
Molecule 4962 has energy difference of 94268.15109609268 kcal/mol; out of tolerance.
   Component bond differs by 6083.480696353762 kcal/mol...
   Component angle differs by 85514.59478699687 kcal/mol...
   Component nb differs by 14.720772937993683 kcal/mol...
   Component torsion differs by 2684.7963856800498 kcal/mol...
Molecule 4963 has energy difference of 136050.26296646337 kcal/mol; out of tolerance.
   Component bond differs by 10402.877719926475 kcal/mol...
   Component angle differs by 122531.2102961316 kcal/mol...
   Component nb differs by 6.71197485240103 kcal/mol...
   Component torsion differs by 3122.886925257674 kcal/mol...
Molecule 4964 has energy difference of 79186.23039005735 kcal/mol; out of tolerance.
   Component bond differs by 4766.091228553488 kcal/mol...
   Component angle differs by 71181.35588252381 kcal/mol...
   Component torsion differs by 3239.047186281876 kcal/mol...
Molecule 4966 has energy difference of 108472.3847470378 kcal/mol; out of tolerance.
   Component bond differs by 7566.284395336109 kcal/mol...
   Component angle differs by 95243.98043244923 kcal/mol...
   Component nb differs by 13.91926213137663 kcal/mol...
   Component torsion differs by 5676.039181383842 kcal/mol...
Molecule 4967 has energy difference of 105654.02498014041 kcal/mol; out of tolerance.
   Component bond differs by 6328.966635385174 kcal/mol...
   Component angle differs by 96030.76584778242 kcal/mol...
   Component torsion differs by 3294.7670420586196 kcal/mol...
Molecule 4968 has energy difference of 92343.74779561804 kcal/mol; out of tolerance.
   Component bond differs by 6421.132031952448 kcal/mol...
   Component angle differs by 80411.41748470241 kcal/mol...
   Component nb differs by 10.488243266955616 kcal/mol...
   Component torsion differs by 5521.68652223011 kcal/mol...
Molecule 4970 has energy difference of 80974.20143305227 kcal/mol; out of tolerance.
   Component bond differs by 6107.977204690214 kcal/mol...
   Component angle differs by 72350.97949172971 kcal/mol...
   Component torsion differs by 2517.366555883032 kcal/mol...
Molecule 4971 has energy difference of 132943.2046341315 kcal/mol; out of tolerance.
   Component bond differs by 6509.825432919823 kcal/mol...
   Component angle differs by 124787.43069043843 kcal/mol...
   Component nb differs by 8.88565034510157 kcal/mol...
   Component torsion differs by 1654.8341611183553 kcal/mol...
Molecule 4975 has energy difference of 120292.6720170625 kcal/mol; out of tolerance.
   Component bond differs by 8046.614031542339 kcal/mol...
   Component angle differs by 108601.06596584368 kcal/mol...
   Component nb differs by 126.98929777608343 kcal/mol...
   Component torsion differs by 3771.9813174525857 kcal/mol...
Molecule 4976 has energy difference of 41794.100677383954 kcal/mol; out of tolerance.
   Component bond differs by 2757.146184568247 kcal/mol...
   Component angle differs by 38925.67117751427 kcal/mol...
   Component torsion differs by 112.43389704738934 kcal/mol...
Molecule 4977 has energy difference of 126207.60087727367 kcal/mol; out of tolerance.
   Component bond differs by 6763.946040133512 kcal/mol...
   Component angle differs by 118493.4641115201 kcal/mol...
   Component nb differs by 9.518232929561021 kcal/mol...
   Component torsion differs by 959.7089585496138 kcal/mol...
Molecule 4978 has energy difference of 83245.18118004197 kcal/mol; out of tolerance.
   Component bond differs by 4789.599015167076 kcal/mol...
   Component angle differs by 74666.9784536894 kcal/mol...
   Component nb differs by 6.060573451308053 kcal/mol...
   Component torsion differs by 3794.6642846368036 kcal/mol...
Molecule 4981 has energy difference of 99097.92778773315 kcal/mol; out of tolerance.
   Component bond differs by 7616.171426250392 kcal/mol...
   Component angle differs by 87966.13668713352 kcal/mol...
   Component nb differs by 19.87517456061762 kcal/mol...
   Component torsion differs by 3535.4948489098356 kcal/mol...
Molecule 4982 has energy difference of 97852.6516884974 kcal/mol; out of tolerance.
   Component bond differs by 4707.359252767793 kcal/mol...
   Component angle differs by 91756.58442703942 kcal/mol...
   Component nb differs by 8.5084484507244 kcal/mol...
   Component torsion differs by 1397.2164571409153 kcal/mol...
Molecule 4984 has energy difference of 65478.76152836329 kcal/mol; out of tolerance.
   Component bond differs by 2849.212307354692 kcal/mol...
   Component angle differs by 60864.81561418283 kcal/mol...
   Component nb differs by 30.205492254077935 kcal/mol...
   Component torsion differs by 1794.9390990798468 kcal/mol...
Molecule 4985 has energy difference of 150081.56865509934 kcal/mol; out of tolerance.
   Component bond differs by 9640.691846666085 kcal/mol...
   Component angle differs by 136589.71978917162 kcal/mol...
   Component nb differs by 6.436648636172471 kcal/mol...
   Component torsion differs by 3857.5936678978373 kcal/mol...
Molecule 4988 has energy difference of 152390.68923920553 kcal/mol; out of tolerance.
   Component bond differs by 8795.726266090554 kcal/mol...
   Component angle differs by 140813.36295935808 kcal/mol...
   Component nb differs by 16.32879685418411 kcal/mol...
   Component torsion differs by 2797.928810611109 kcal/mol...
Molecule 4990 has energy difference of 30339.462082882343 kcal/mol; out of tolerance.
   Component bond differs by 2576.9146638569605 kcal/mol...
   Component angle differs by 25162.371432287717 kcal/mol...
   Component torsion differs by 2599.9536650725668 kcal/mol...
Molecule 4991 has energy difference of 134466.4863485413 kcal/mol; out of tolerance.
   Component bond differs by 6935.463353667443 kcal/mol...
   Component angle differs by 122433.02830109892 kcal/mol...
   Component nb differs by 7.113904506269136 kcal/mol...
   Component torsion differs by 5105.1085982811965 kcal/mol...
Molecule 4993 has energy difference of 77840.70686500747 kcal/mol; out of tolerance.
   Component bond differs by 5446.409356907394 kcal/mol...
   Component angle differs by 70183.67104621335 kcal/mol...
   Component nb differs by 7.5990995715091065 kcal/mol...
   Component torsion differs by 2218.225561458215 kcal/mol...
Molecule 4996 has energy difference of 64748.100220945926 kcal/mol; out of tolerance.
   Component bond differs by 4386.6172102953 kcal/mol...
   Component angle differs by 59605.17128489737 kcal/mol...
   Component nb differs by 4.995377153041496 kcal/mol...
   Component torsion differs by 761.3071029063035 kcal/mol...
Molecule 4997 has energy difference of 197090.9006860552 kcal/mol; out of tolerance.
   Component bond differs by 11175.454320674418 kcal/mol...
   Component angle differs by 178680.34415926627 kcal/mol...
   Component nb differs by 19.535375826176683 kcal/mol...
   Component torsion differs by 7254.637581940681 kcal/mol...
Molecule 4999 has energy difference of 159378.64092256606 kcal/mol; out of tolerance.
   Component bond differs by 8489.249846921652 kcal/mol...
   Component angle differs by 146270.41241652696 kcal/mol...
   Component nb differs by 35.13553063898191 kcal/mol...
   Component torsion differs by 4654.11418975644 kcal/mol...
Molecule 5003 has energy difference of 80040.28216550882 kcal/mol; out of tolerance.
   Component bond differs by 5739.082742609176 kcal/mol...
   Component angle differs by 72459.81790844869 kcal/mol...
   Component torsion differs by 1843.5022164922857 kcal/mol...
Molecule 5004 has energy difference of 134708.57424193175 kcal/mol; out of tolerance.
   Component bond differs by 8024.845199097562 kcal/mol...
   Component angle differs by 120489.84725336534 kcal/mol...
   Component nb differs by 14.29876808929111 kcal/mol...
   Component torsion differs by 6208.18055755811 kcal/mol...
Molecule 5005 has energy difference of 65861.2606779022 kcal/mol; out of tolerance.
   Component bond differs by 4486.758557135599 kcal/mol...
   Component angle differs by 61304.95440187281 kcal/mol...
   Component torsion differs by 72.93765418010497 kcal/mol...
Molecule 5007 has energy difference of 127792.07198371709 kcal/mol; out of tolerance.
   Component bond differs by 7229.913751598882 kcal/mol...
   Component angle differs by 118182.53233213036 kcal/mol...
   Component nb differs by 21.50952164230471 kcal/mol...
   Component torsion differs by 2401.1354216301565 kcal/mol...
Molecule 5009 has energy difference of 176297.8500718757 kcal/mol; out of tolerance.
   Component bond differs by 10925.114138480752 kcal/mol...
   Component angle differs by 158916.50619204695 kcal/mol...
   Component nb differs by 12.508847926165682 kcal/mol...
   Component torsion differs by 6468.738589274167 kcal/mol...
Molecule 5011 has energy difference of 140756.3780072152 kcal/mol; out of tolerance.
   Component bond differs by 10512.44890228558 kcal/mol...
   Component angle differs by 121792.28637919953 kcal/mol...
   Component nb differs by 15.428992835007612 kcal/mol...
   Component torsion differs by 8467.071718565074 kcal/mol...
Molecule 5012 has energy difference of 87069.85452445778 kcal/mol; out of tolerance.
   Component bond differs by 5495.063556505787 kcal/mol...
   Component angle differs by 78375.2481837814 kcal/mol...
   Component torsion differs by 3196.260601787608 kcal/mol...
Molecule 5013 has energy difference of 133341.04166942614 kcal/mol; out of tolerance.
   Component bond differs by 7779.256876084385 kcal/mol...
   Component angle differs by 122679.67693518 kcal/mol...
   Component nb differs by 7.750223162563094 kcal/mol...
   Component torsion differs by 2889.8580813243034 kcal/mol...
Molecule 5014 has energy difference of 139323.90203557332 kcal/mol; out of tolerance.
   Component bond differs by 8086.647279427662 kcal/mol...
   Component angle differs by 127238.15505244872 kcal/mol...
   Component nb differs by 25.7283320921729 kcal/mol...
   Component torsion differs by 4024.8280357891285 kcal/mol...
Molecule 5017 has energy difference of 93719.59778874238 kcal/mol; out of tolerance.
   Component bond differs by 6154.4094223192915 kcal/mol...
   Component angle differs by 83354.01593792206 kcal/mol...
   Component nb differs by 46.635037108607904 kcal/mol...
   Component torsion differs by 4257.807465609626 kcal/mol...
Molecule 5019 has energy difference of 92422.72836289534 kcal/mol; out of tolerance.
   Component bond differs by 5858.396176858572 kcal/mol...
   Component angle differs by 84009.19852161699 kcal/mol...
   Component nb differs by 14.746810875872523 kcal/mol...
   Component torsion differs by 2569.8804752956557 kcal/mol...
Molecule 5021 has energy difference of 66031.40966707846 kcal/mol; out of tolerance.
   Component bond differs by 4575.98550670263 kcal/mol...
   Component angle differs by 57232.74871680664 kcal/mol...
   Component torsion differs by 4221.715046484155 kcal/mol...
Molecule 5022 has energy difference of 54165.053138342875 kcal/mol; out of tolerance.
   Component bond differs by 2634.269088792677 kcal/mol...
   Component angle differs by 49935.084042257695 kcal/mol...
   Component nb differs by 4.264298183955424 kcal/mol...
   Component torsion differs by 1599.9643054764597 kcal/mol...
Molecule 5024 has energy difference of 66317.5616134756 kcal/mol; out of tolerance.
   Component bond differs by 3390.763725035326 kcal/mol...
   Component angle differs by 59625.73774382234 kcal/mol...
   Component torsion differs by 3299.971758847836 kcal/mol...
Molecule 5025 has energy difference of 82462.06758827016 kcal/mol; out of tolerance.
   Component bond differs by 4402.256760841948 kcal/mol...
   Component angle differs by 73884.60425675835 kcal/mol...
   Component nb differs by 6.792003982676279 kcal/mol...
   Component torsion differs by 4181.998574652529 kcal/mol...
Molecule 5026 has energy difference of 200352.8465446926 kcal/mol; out of tolerance.
   Component bond differs by 12389.755383979935 kcal/mol...
   Component angle differs by 182233.70653048396 kcal/mol...
   Component nb differs by 8.984647913983254 kcal/mol...
   Component torsion differs by 5738.369278142726 kcal/mol...
Molecule 5028 has energy difference of 125033.08333529397 kcal/mol; out of tolerance.
   Component bond differs by 7423.562157733892 kcal/mol...
   Component angle differs by 113754.21033890804 kcal/mol...
   Component nb differs by 13.4230842937164 kcal/mol...
   Component torsion differs by 3868.7339229457452 kcal/mol...
Molecule 5029 has energy difference of 64848.126056747366 kcal/mol; out of tolerance.
   Component bond differs by 4737.246079292459 kcal/mol...
   Component angle differs by 55114.10205056123 kcal/mol...
   Component nb differs by 5.870915810234931 kcal/mol...
   Component torsion differs by 5002.648842703913 kcal/mol...
Molecule 5031 has energy difference of 61737.37271754877 kcal/mol; out of tolerance.
   Component bond differs by 3803.716958495649 kcal/mol...
   Component angle differs by 53935.55032046435 kcal/mol...
   Component torsion differs by 3997.9796178863144 kcal/mol...
Molecule 5032 has energy difference of 97718.3285691678 kcal/mol; out of tolerance.
   Component bond differs by 5356.191199108625 kcal/mol...
   Component angle differs by 89958.7399062425 kcal/mol...
   Component nb differs by 12.750410060906201 kcal/mol...
   Component torsion differs by 2416.147873877597 kcal/mol...
Molecule 5033 has energy difference of 182711.12660898725 kcal/mol; out of tolerance.
   Component bond differs by 9645.402545225892 kcal/mol...
   Component angle differs by 170929.92179602882 kcal/mol...
   Component nb differs by 26.65418649850601 kcal/mol...
   Component torsion differs by 2162.4564542310372 kcal/mol...
Molecule 5034 has energy difference of 81173.32385300285 kcal/mol; out of tolerance.
   Component bond differs by 4302.451192246454 kcal/mol...
   Component angle differs by 76811.47171100619 kcal/mol...
   Component nb differs by 10.731806075061337 kcal/mol...
   Component torsion differs by 70.13275582526119 kcal/mol...
Molecule 5035 has energy difference of 132084.788713052 kcal/mol; out of tolerance.
   Component bond differs by 8106.779352795807 kcal/mol...
   Component angle differs by 119430.5359087749 kcal/mol...
   Component nb differs by 31.281526119283143 kcal/mol...
   Component torsion differs by 4578.7549776005435 kcal/mol...
Molecule 5036 has energy difference of 81730.25246569017 kcal/mol; out of tolerance.
   Component bond differs by 5209.837255177254 kcal/mol...
   Component angle differs by 74394.01307567161 kcal/mol...
   Component nb differs by 6.954481440062504 kcal/mol...
   Component torsion differs by 2133.3566162813668 kcal/mol...
Molecule 5038 has energy difference of 48295.12654923022 kcal/mol; out of tolerance.
   Component bond differs by 4008.9607404166695 kcal/mol...
   Component angle differs by 42179.429244435814 kcal/mol...
   Component torsion differs by 2109.903143015486 kcal/mol...
Molecule 5041 has energy difference of 137432.64897870095 kcal/mol; out of tolerance.
   Component bond differs by 8601.588961130128 kcal/mol...
   Component angle differs by 121801.44574264223 kcal/mol...
   Component nb differs by 21.321928532414926 kcal/mol...
   Component torsion differs by 7050.936203460983 kcal/mol...
Molecule 5042 has energy difference of 182542.35676430646 kcal/mol; out of tolerance.
   Component bond differs by 12849.181930982799 kcal/mol...
   Component angle differs by 163325.8601749935 kcal/mol...
   Component nb differs by 14.66231449696283 kcal/mol...
   Component torsion differs by 6381.9769728271785 kcal/mol...
Molecule 5043 has energy difference of 61124.128045659185 kcal/mol; out of tolerance.
   Component bond differs by 3700.5318903600037 kcal/mol...
   Component angle differs by 55627.79322018465 kcal/mol...
   Component nb differs by 4.159105214593889 kcal/mol...
   Component torsion differs by 1799.9620403291258 kcal/mol...
Molecule 5045 has energy difference of 164134.78104798828 kcal/mol; out of tolerance.
   Component bond differs by 10515.172921906902 kcal/mol...
   Component angle differs by 149923.7749443056 kcal/mol...
   Component nb differs by 39.39651433285908 kcal/mol...
   Component torsion differs by 3735.229696108634 kcal/mol...
Molecule 5046 has energy difference of 115688.45470890311 kcal/mol; out of tolerance.
   Component bond differs by 7007.101996897647 kcal/mol...
   Component angle differs by 104940.04180388711 kcal/mol...
   Component nb differs by 4.367677133986702 kcal/mol...
   Component torsion differs by 3745.6785852523335 kcal/mol...
Molecule 5047 has energy difference of 89297.34954177194 kcal/mol; out of tolerance.
   Component bond differs by 5161.534725246267 kcal/mol...
   Component angle differs by 80479.6658629535 kcal/mol...
   Component nb differs by 7.755976994710928 kcal/mol...
   Component torsion differs by 3663.9049305668877 kcal/mol...
Molecule 5048 has energy difference of 123448.02020510829 kcal/mol; out of tolerance.
   Component bond differs by 7259.511982755139 kcal/mol...
   Component angle differs by 114794.29822315746 kcal/mol...
   Component nb differs by 35.691353639019546 kcal/mol...
   Component torsion differs by 1429.9013528347186 kcal/mol...
Molecule 5049 has energy difference of 117888.97975896296 kcal/mol; out of tolerance.
   Component bond differs by 5886.625137730595 kcal/mol...
   Component angle differs by 111901.87168546219 kcal/mol...
   Component nb differs by 15.556259428837645 kcal/mol...
   Component torsion differs by 116.0391951990172 kcal/mol...
Molecule 5051 has energy difference of 77335.18857702674 kcal/mol; out of tolerance.
   Component bond differs by 4220.514391150402 kcal/mol...
   Component angle differs by 71729.06703726825 kcal/mol...
   Component nb differs by 4.035339695000408 kcal/mol...
   Component torsion differs by 1389.6424883031088 kcal/mol...
Molecule 5053 has energy difference of 87809.51965702928 kcal/mol; out of tolerance.
   Component bond differs by 4959.280299091998 kcal/mol...
   Component angle differs by 78066.34751157358 kcal/mol...
   Component nb differs by 4.040754866023865 kcal/mol...
   Component torsion differs by 4787.9326012297215 kcal/mol...
Molecule 5054 has energy difference of 119321.75241635586 kcal/mol; out of tolerance.
   Component bond differs by 4485.749342416714 kcal/mol...
   Component angle differs by 111639.37948803027 kcal/mol...
   Component nb differs by 12.52606257974678 kcal/mol...
   Component torsion differs by 3209.149648488601 kcal/mol...
Molecule 5056 has energy difference of 92905.06094908626 kcal/mol; out of tolerance.
   Component bond differs by 5858.133284088454 kcal/mol...
   Component angle differs by 84916.55357889592 kcal/mol...
   Component torsion differs by 2133.708272013883 kcal/mol...
Molecule 5057 has energy difference of 191794.32529386715 kcal/mol; out of tolerance.
   Component bond differs by 10705.6386903338 kcal/mol...
   Component angle differs by 177721.83229285933 kcal/mol...
   Component nb differs by 18.697172263485015 kcal/mol...
   Component torsion differs by 3385.551482937497 kcal/mol...
Molecule 5058 has energy difference of 41856.46631253492 kcal/mol; out of tolerance.
   Component bond differs by 2654.413606415474 kcal/mol...
   Component angle differs by 37977.43325471411 kcal/mol...
   Component torsion differs by 1225.632028346653 kcal/mol...
Molecule 5061 has energy difference of 47404.19022581881 kcal/mol; out of tolerance.
   Component bond differs by 3375.6154989383404 kcal/mol...
   Component angle differs by 41590.568869734176 kcal/mol...
   Component torsion differs by 2437.4970089925637 kcal/mol...
Molecule 5062 has energy difference of 99780.4490855813 kcal/mol; out of tolerance.
   Component bond differs by 5644.447058611809 kcal/mol...
   Component angle differs by 91813.72510472564 kcal/mol...
   Component nb differs by 9.735994548515265 kcal/mol...
   Component torsion differs by 2332.0129167923724 kcal/mol...
Molecule 5066 has energy difference of 101316.7843992421 kcal/mol; out of tolerance.
   Component bond differs by 6167.343356187013 kcal/mol...
   Component angle differs by 88040.7432780679 kcal/mol...
   Component nb differs by 23.796728590309545 kcal/mol...
   Component torsion differs by 7132.4944935774865 kcal/mol...
Molecule 5067 has energy difference of 69921.00184180998 kcal/mol; out of tolerance.
   Component bond differs by 4137.443103751755 kcal/mol...
   Component angle differs by 63389.1389091347 kcal/mol...
   Component nb differs by 5.580248784851216 kcal/mol...
   Component torsion differs by 2400.0000777083724 kcal/mol...
Molecule 5068 has energy difference of 93493.68906093741 kcal/mol; out of tolerance.
   Component bond differs by 5471.209662721145 kcal/mol...
   Component angle differs by 84942.27454359383 kcal/mol...
   Component torsion differs by 3080.208298650636 kcal/mol...
Molecule 5069 has energy difference of 118418.8279349798 kcal/mol; out of tolerance.
   Component bond differs by 7098.8255844460855 kcal/mol...
   Component angle differs by 107353.22334198876 kcal/mol...
   Component nb differs by 12.020174502281266 kcal/mol...
   Component torsion differs by 3978.799183047246 kcal/mol...
Molecule 5072 has energy difference of 123842.42538701468 kcal/mol; out of tolerance.
   Component bond differs by 8419.159162130758 kcal/mol...
   Component angle differs by 113402.23198570097 kcal/mol...
   Component nb differs by 707.2289073192713 kcal/mol...
   Component torsion differs by 2728.26314650221 kcal/mol...
Molecule 5074 has energy difference of 81051.4748248321 kcal/mol; out of tolerance.
   Component bond differs by 4993.052427161368 kcal/mol...
   Component angle differs by 74509.94599618137 kcal/mol...
   Component torsion differs by 1550.6012753171556 kcal/mol...
Molecule 5076 has energy difference of 111590.53417811895 kcal/mol; out of tolerance.
   Component bond differs by 6886.664266941341 kcal/mol...
   Component angle differs by 101227.21517198272 kcal/mol...
   Component nb differs by 10.289287227259685 kcal/mol...
   Component torsion differs by 3486.944026422144 kcal/mol...
Molecule 5078 has energy difference of 110231.89964267166 kcal/mol; out of tolerance.
   Component bond differs by 7231.914761130167 kcal/mol...
   Component angle differs by 99811.35006905289 kcal/mol...
   Component nb differs by 9.115285279450259 kcal/mol...
   Component torsion differs by 3197.75009776805 kcal/mol...
Molecule 5079 has energy difference of 148350.5939993675 kcal/mol; out of tolerance.
   Component bond differs by 8807.063780836259 kcal/mol...
   Component angle differs by 135848.99069607 kcal/mol...
   Component nb differs by 201.1160074555756 kcal/mol...
   Component torsion differs by 3895.6555299168617 kcal/mol...
Molecule 5081 has energy difference of 121931.58866087 kcal/mol; out of tolerance.
   Component bond differs by 7762.177436572245 kcal/mol...
   Component angle differs by 112050.11568092961 kcal/mol...
   Component nb differs by 56.03187837569781 kcal/mol...
   Component torsion differs by 2175.3274217438534 kcal/mol...
Molecule 5084 has energy difference of 62195.45541609388 kcal/mol; out of tolerance.
   Component bond differs by 4615.71341770108 kcal/mol...
   Component angle differs by 54814.5626510154 kcal/mol...
   Component nb differs by 7.964281982744628 kcal/mol...
   Component torsion differs by 2773.1436293601478 kcal/mol...
Molecule 5085 has energy difference of 160211.843932156 kcal/mol; out of tolerance.
   Component bond differs by 8012.2760146381925 kcal/mol...
   Component angle differs by 145960.31331448074 kcal/mol...
   Component nb differs by 12.54936760689062 kcal/mol...
   Component torsion differs by 6251.8039706439795 kcal/mol...
Molecule 5088 has energy difference of 96128.97244749975 kcal/mol; out of tolerance.
   Component bond differs by 6982.826169497837 kcal/mol...
   Component angle differs by 83845.82771942987 kcal/mol...
   Component nb differs by 11.555945106931688 kcal/mol...
   Component torsion differs by 5311.874503678985 kcal/mol...
Molecule 5089 has energy difference of 147184.02642286968 kcal/mol; out of tolerance.
   Component bond differs by 9676.498373744418 kcal/mol...
   Component angle differs by 133719.54088437816 kcal/mol...
   Component nb differs by 153.77989452091498 kcal/mol...
   Component torsion differs by 3941.7670592679965 kcal/mol...
Molecule 5096 has energy difference of 103777.87904025077 kcal/mol; out of tolerance.
   Component bond differs by 5444.29966656233 kcal/mol...
   Component angle differs by 96171.12768052726 kcal/mol...
   Component nb differs by 37.99087387145937 kcal/mol...
   Component torsion differs by 2200.442567032619 kcal/mol...
Molecule 5097 has energy difference of 161370.52558175504 kcal/mol; out of tolerance.
   Component bond differs by 10687.501612275804 kcal/mol...
   Component angle differs by 145228.61480113998 kcal/mol...
   Component nb differs by 9.23998653436757 kcal/mol...
   Component torsion differs by 5463.649154873609 kcal/mol...
Molecule 5099 has energy difference of 62322.163675231925 kcal/mol; out of tolerance.
   Component bond differs by 3710.8680140805945 kcal/mol...
   Component angle differs by 56974.956974024375 kcal/mol...
   Component nb differs by 8.235282243941354 kcal/mol...
   Component torsion differs by 1644.5739693709013 kcal/mol...
Molecule 5100 has energy difference of 139449.5725780754 kcal/mol; out of tolerance.
   Component bond differs by 6005.950413625265 kcal/mol...
   Component angle differs by 131743.353978432 kcal/mol...
   Component nb differs by 15.197813966180941 kcal/mol...
   Component torsion differs by 1715.4659999843361 kcal/mol...
Molecule 5102 has energy difference of 188509.94908990987 kcal/mol; out of tolerance.
   Component bond differs by 12793.441710442738 kcal/mol...
   Component angle differs by 173279.9618834117 kcal/mol...
   Component nb differs by 97.75732625691624 kcal/mol...
   Component torsion differs by 2534.3028223123165 kcal/mol...
Molecule 5104 has energy difference of 162360.96050332155 kcal/mol; out of tolerance.
   Component bond differs by 10478.903990097839 kcal/mol...
   Component angle differs by 146948.0796722189 kcal/mol...
   Component nb differs by 59.33567399541972 kcal/mol...
   Component torsion differs by 4993.312515000243 kcal/mol...
Molecule 5106 has energy difference of 177290.73591973557 kcal/mol; out of tolerance.
   Component bond differs by 11361.897525335495 kcal/mol...
   Component angle differs by 163157.12223089844 kcal/mol...
   Component nb differs by 31.438639910596414 kcal/mol...
   Component torsion differs by 2803.15480341223 kcal/mol...
Molecule 5109 has energy difference of 131414.8753050057 kcal/mol; out of tolerance.
   Component bond differs by 8316.645894678462 kcal/mol...
   Component angle differs by 111106.86212407079 kcal/mol...
   Component nb differs by 8.40794194538444 kcal/mol...
   Component torsion differs by 11999.775228201857 kcal/mol...
Molecule 5110 has energy difference of 98138.86000037644 kcal/mol; out of tolerance.
   Component bond differs by 6800.889358992249 kcal/mol...
   Component angle differs by 87289.94915736314 kcal/mol...
   Component nb differs by 14.271088400999378 kcal/mol...
   Component torsion differs by 4062.2925724220663 kcal/mol...
Molecule 5112 has energy difference of 81894.9897168986 kcal/mol; out of tolerance.
   Component bond differs by 5194.425401768548 kcal/mol...
   Component angle differs by 74540.22895833301 kcal/mol...
   Component torsion differs by 2164.049074353381 kcal/mol...
Molecule 5113 has energy difference of 77301.87771025625 kcal/mol; out of tolerance.
   Component bond differs by 5189.929399964193 kcal/mol...
   Component angle differs by 67692.34114851004 kcal/mol...
   Component torsion differs by 4422.424322251072 kcal/mol...
Molecule 5114 has energy difference of 84047.43206064965 kcal/mol; out of tolerance.
   Component bond differs by 4152.9293793036595 kcal/mol...
   Component angle differs by 78281.31036358363 kcal/mol...
   Component nb differs by 6.448359228713232 kcal/mol...
   Component torsion differs by 1619.6406769910723 kcal/mol...
Molecule 5116 has energy difference of 65649.2057841824 kcal/mol; out of tolerance.
   Component bond differs by 4360.235904762385 kcal/mol...
   Component angle differs by 56887.911178592585 kcal/mol...
   Component torsion differs by 4400.2242684800885 kcal/mol...
Molecule 5118 has energy difference of 155086.32636570986 kcal/mol; out of tolerance.
   Component bond differs by 10511.754669713462 kcal/mol...
   Component angle differs by 139230.45308832187 kcal/mol...
   Component nb differs by 131.13790485763738 kcal/mol...
   Component torsion differs by 5475.256512532182 kcal/mol...
Molecule 5119 has energy difference of 118396.95574148261 kcal/mol; out of tolerance.
   Component bond differs by 5933.83860077662 kcal/mol...
   Component angle differs by 110810.5350258879 kcal/mol...
   Component nb differs by 78.86703463283337 kcal/mol...
   Component torsion differs by 1731.4491494509475 kcal/mol...
Molecule 5120 has energy difference of 148940.74774648334 kcal/mol; out of tolerance.
   Component bond differs by 8621.692683015037 kcal/mol...
   Component angle differs by 138392.70271073986 kcal/mol...
   Component nb differs by 27.25755212608769 kcal/mol...
   Component torsion differs by 1953.6099048545225 kcal/mol...
Molecule 5122 has energy difference of 161935.4920910755 kcal/mol; out of tolerance.
   Component bond differs by 7673.2448802471745 kcal/mol...
   Component angle differs by 151958.71630814055 kcal/mol...
   Component nb differs by 94.0757991655258 kcal/mol...
   Component torsion differs by 2397.60670185327 kcal/mol...
Molecule 5123 has energy difference of 69176.52157102099 kcal/mol; out of tolerance.
   Component bond differs by 4775.097217040234 kcal/mol...
   Component angle differs by 60625.61114548992 kcal/mol...
   Component torsion differs by 3778.1509107853585 kcal/mol...
Molecule 5126 has energy difference of 133422.51861777864 kcal/mol; out of tolerance.
   Component bond differs by 7766.357068538319 kcal/mol...
   Component angle differs by 121680.53618378784 kcal/mol...
   Component nb differs by 10.853053993794385 kcal/mol...
   Component torsion differs by 3986.47841944626 kcal/mol...
Molecule 5127 has energy difference of 144454.27796314534 kcal/mol; out of tolerance.
   Component bond differs by 8820.139177201434 kcal/mol...
   Component angle differs by 129478.46953304531 kcal/mol...
   Component nb differs by 20.877585069341112 kcal/mol...
   Component torsion differs by 6176.546837967921 kcal/mol...
Molecule 5128 has energy difference of 91844.55850295488 kcal/mol; out of tolerance.
   Component bond differs by 5318.253840421055 kcal/mol...
   Component angle differs by 85636.69216514006 kcal/mol...
   Component nb differs by 14.635110817033006 kcal/mol...
   Component torsion differs by 904.247608210783 kcal/mol...
Molecule 5130 has energy difference of 190297.24864351307 kcal/mol; out of tolerance.
   Component bond differs by 12173.230941110513 kcal/mol...
   Component angle differs by 174640.4257828787 kcal/mol...
   Component nb differs by 8.781739585775398 kcal/mol...
   Component torsion differs by 3492.373659109637 kcal/mol...
Molecule 5134 has energy difference of 97356.80631839401 kcal/mol; out of tolerance.
   Component bond differs by 4393.7840089221345 kcal/mol...
   Component angle differs by 90033.86231039511 kcal/mol...
   Component nb differs by 4.583107561901417 kcal/mol...
   Component torsion differs by 2933.7431066386853 kcal/mol...
Molecule 5137 has energy difference of 30035.542152498234 kcal/mol; out of tolerance.
   Component bond differs by 2365.501088210795 kcal/mol...
   Component angle differs by 27019.265025654684 kcal/mol...
   Component torsion differs by 650.6691331791129 kcal/mol...
Molecule 5139 has energy difference of 163796.95712254386 kcal/mol; out of tolerance.
   Component bond differs by 10268.463969060527 kcal/mol...
   Component angle differs by 148867.41927220597 kcal/mol...
   Component nb differs by 19.714089636895416 kcal/mol...
   Component torsion differs by 4680.787970914288 kcal/mol...
Molecule 5143 has energy difference of 68654.11703685603 kcal/mol; out of tolerance.
   Component bond differs by 4274.601918576423 kcal/mol...
   Component angle differs by 60166.61068178466 kcal/mol...
   Component nb differs by 6.779325220269632 kcal/mol...
   Component torsion differs by 4219.683761715219 kcal/mol...
Molecule 5145 has energy difference of 171762.00305640945 kcal/mol; out of tolerance.
   Component bond differs by 12214.222390696417 kcal/mol...
   Component angle differs by 157390.9516387923 kcal/mol...
   Component nb differs by 17.69342460766767 kcal/mol...
   Component torsion differs by 2174.5224515283853 kcal/mol...
Molecule 5148 has energy difference of 110044.02321985958 kcal/mol; out of tolerance.
   Component bond differs by 7092.512874293393 kcal/mol...
   Component angle differs by 98415.70507478397 kcal/mol...
   Component nb differs by 64.18083005897975 kcal/mol...
   Component torsion differs by 4599.986100841203 kcal/mol...
Molecule 5149 has energy difference of 152543.19341345032 kcal/mol; out of tolerance.
   Component bond differs by 7628.21736478641 kcal/mol...
   Component angle differs by 143422.8108752121 kcal/mol...
   Component nb differs by 415.6664222796376 kcal/mol...
   Component torsion differs by 1907.8315957314717 kcal/mol...
Molecule 5150 has energy difference of 47646.90825757675 kcal/mol; out of tolerance.
   Component bond differs by 3744.672898561245 kcal/mol...
   Component angle differs by 43806.23207239434 kcal/mol...
   Component torsion differs by 97.87499991897754 kcal/mol...
Molecule 5152 has energy difference of 74318.66530600378 kcal/mol; out of tolerance.
   Component bond differs by 5044.517230181875 kcal/mol...
   Component angle differs by 65648.91403321827 kcal/mol...
   Component nb differs by 7.002511182899285 kcal/mol...
   Component torsion differs by 3632.236553786533 kcal/mol...
Molecule 5153 has energy difference of 172682.9541456998 kcal/mol; out of tolerance.
   Component bond differs by 11733.165316115847 kcal/mol...
   Component angle differs by 155426.06710371238 kcal/mol...
   Component nb differs by 21.76103538173257 kcal/mol...
   Component torsion differs by 5545.482761253281 kcal/mol...
Molecule 5154 has energy difference of 80896.77742789531 kcal/mol; out of tolerance.
   Component bond differs by 6128.543046025997 kcal/mol...
   Component angle differs by 69063.32735187106 kcal/mol...
   Component torsion differs by 5706.437327579339 kcal/mol...
Molecule 5156 has energy difference of 126486.02584531899 kcal/mol; out of tolerance.
   Component bond differs by 7934.63522164702 kcal/mol...
   Component angle differs by 115949.7183086739 kcal/mol...
   Component nb differs by 17.95830131209564 kcal/mol...
   Component torsion differs by 2619.630616310177 kcal/mol...
Molecule 5159 has energy difference of 162419.37931293933 kcal/mol; out of tolerance.
   Component bond differs by 9014.61052265095 kcal/mol...
   Component angle differs by 149948.12471221774 kcal/mol...
   Component nb differs by 35.64216915635112 kcal/mol...
   Component torsion differs by 3492.2862472269717 kcal/mol...
Molecule 5164 has energy difference of 78892.50724360073 kcal/mol; out of tolerance.
   Component bond differs by 4686.97808601913 kcal/mol...
   Component angle differs by 69193.94273866186 kcal/mol...
   Component nb differs by 10.06646700175084 kcal/mol...
   Component torsion differs by 5021.6528859214795 kcal/mol...
Molecule 5165 has energy difference of 150243.85156882188 kcal/mol; out of tolerance.
   Component bond differs by 7489.906370092228 kcal/mol...
   Component angle differs by 139508.49104369478 kcal/mol...
   Component nb differs by 16.019155310881573 kcal/mol...
   Component torsion differs by 3261.47331034573 kcal/mol...
Molecule 5168 has energy difference of 108000.7416180856 kcal/mol; out of tolerance.
   Component bond differs by 6329.25726597019 kcal/mol...
   Component angle differs by 100141.18071163735 kcal/mol...
   Component nb differs by 11.104464971679024 kcal/mol...
   Component torsion differs by 1541.408105449744 kcal/mol...
Molecule 5171 has energy difference of 104721.34640769957 kcal/mol; out of tolerance.
   Component bond differs by 8140.022454370776 kcal/mol...
   Component angle differs by 92749.75695405075 kcal/mol...
   Component nb differs by 30.66356103985558 kcal/mol...
   Component torsion differs by 3862.2305603179025 kcal/mol...
Molecule 5173 has energy difference of 100764.08069074959 kcal/mol; out of tolerance.
   Component bond differs by 6508.262792242912 kcal/mol...
   Component angle differs by 89618.44988579565 kcal/mol...
   Component torsion differs by 4639.464734664886 kcal/mol...
Molecule 5174 has energy difference of 164439.70814752518 kcal/mol; out of tolerance.
   Component bond differs by 8697.855906863022 kcal/mol...
   Component angle differs by 152459.8854520653 kcal/mol...
   Component nb differs by 14.00120432616578 kcal/mol...
   Component torsion differs by 3295.9679929230156 kcal/mol...
Molecule 5176 has energy difference of 185318.42065236656 kcal/mol; out of tolerance.
   Component bond differs by 11174.66291602663 kcal/mol...
   Component angle differs by 172204.61444545627 kcal/mol...
   Component nb differs by 20.91927872764476 kcal/mol...
   Component torsion differs by 1960.0625696113088 kcal/mol...
Molecule 5177 has energy difference of 131508.69318859596 kcal/mol; out of tolerance.
   Component bond differs by 7524.864559453409 kcal/mol...
   Component angle differs by 120357.50873051058 kcal/mol...
   Component nb differs by 25.112217119245933 kcal/mol...
   Component torsion differs by 3651.4321157512195 kcal/mol...
Molecule 5178 has energy difference of 98547.77100923411 kcal/mol; out of tolerance.
   Component bond differs by 6187.236021463424 kcal/mol...
   Component angle differs by 87553.44643646874 kcal/mol...
   Component torsion differs by 4809.710475642672 kcal/mol...
Molecule 5179 has energy difference of 111804.60730589942 kcal/mol; out of tolerance.
   Component bond differs by 7388.572340801642 kcal/mol...
   Component angle differs by 101417.92296458168 kcal/mol...
   Component nb differs by 6.732462099996303 kcal/mol...
   Component torsion differs by 3004.8444626160976 kcal/mol...
Molecule 5184 has energy difference of 115694.5841974013 kcal/mol; out of tolerance.
   Component bond differs by 6691.196382222593 kcal/mol...
   Component angle differs by 105109.03995203217 kcal/mol...
   Component torsion differs by 3894.835447147568 kcal/mol...
Molecule 5185 has energy difference of 156753.3383873171 kcal/mol; out of tolerance.
   Component bond differs by 7579.105351575061 kcal/mol...
   Component angle differs by 142963.9307975393 kcal/mol...
   Component nb differs by 102.62511091436137 kcal/mol...
   Component torsion differs by 6312.927349117087 kcal/mol...
Molecule 5187 has energy difference of 127298.4584858346 kcal/mol; out of tolerance.
   Component bond differs by 8864.114296745607 kcal/mol...
   Component angle differs by 113158.5598978433 kcal/mol...
   Component nb differs by 13.487346358029363 kcal/mol...
   Component torsion differs by 5289.271637603729 kcal/mol...
Molecule 5189 has energy difference of 105596.64150247235 kcal/mol; out of tolerance.
   Component bond differs by 6659.734468216957 kcal/mol...
   Component angle differs by 94478.73015970833 kcal/mol...
   Component torsion differs by 4454.902136929519 kcal/mol...
Molecule 5190 has energy difference of 149565.10882114325 kcal/mol; out of tolerance.
   Component bond differs by 7771.848562996987 kcal/mol...
   Component angle differs by 138481.30189730742 kcal/mol...
   Component torsion differs by 3315.0884154202304 kcal/mol...
Molecule 5191 has energy difference of 134052.28482322046 kcal/mol; out of tolerance.
   Component bond differs by 7329.733441953348 kcal/mol...
   Component angle differs by 124877.77526436758 kcal/mol...
   Component nb differs by 14.772952891775203 kcal/mol...
   Component torsion differs by 1859.5490697913112 kcal/mol...
Molecule 5192 has energy difference of 157492.94944845128 kcal/mol; out of tolerance.
   Component bond differs by 8041.86199754175 kcal/mol...
   Component angle differs by 144624.11090316562 kcal/mol...
   Component nb differs by 4.637833164153002 kcal/mol...
   Component torsion differs by 4831.61438090805 kcal/mol...
Molecule 5194 has energy difference of 80830.5682354226 kcal/mol; out of tolerance.
   Component bond differs by 5176.861197137543 kcal/mol...
   Component angle differs by 73880.62604738124 kcal/mol...
   Component nb differs by 9.165786177678672 kcal/mol...
   Component torsion differs by 1782.246777081482 kcal/mol...
Molecule 5196 has energy difference of 112894.75392264896 kcal/mol; out of tolerance.
   Component bond differs by 6589.995374007376 kcal/mol...
   Component angle differs by 100906.77809011187 kcal/mol...
   Component nb differs by 20.239804189575633 kcal/mol...
   Component torsion differs by 5418.220262719293 kcal/mol...
Molecule 5199 has energy difference of 54477.8195492001 kcal/mol; out of tolerance.
   Component bond differs by 3632.667495142783 kcal/mol...
   Component angle differs by 47260.902200488046 kcal/mol...
   Component torsion differs by 3587.9444545769084 kcal/mol...
Molecule 5200 has energy difference of 92553.57649315802 kcal/mol; out of tolerance.
   Component bond differs by 5269.692607238772 kcal/mol...
   Component angle differs by 84974.88718161195 kcal/mol...
   Component nb differs by 10.699276178936747 kcal/mol...
   Component torsion differs by 2319.695980486241 kcal/mol...
Molecule 5201 has energy difference of 93677.25533966464 kcal/mol; out of tolerance.
   Component bond differs by 6612.341569852345 kcal/mol...
   Component angle differs by 82102.8524011797 kcal/mol...
   Component nb differs by 10.745276538791598 kcal/mol...
   Component torsion differs by 4972.806645171395 kcal/mol...
Molecule 5203 has energy difference of 116080.09728805469 kcal/mol; out of tolerance.
   Component bond differs by 6029.182860604748 kcal/mol...
   Component angle differs by 105133.6344783972 kcal/mol...
   Component nb differs by 14.811373716885155 kcal/mol...
   Component torsion differs by 4932.091322769633 kcal/mol...
Molecule 5204 has energy difference of 99014.2452912951 kcal/mol; out of tolerance.
   Component bond differs by 5670.597083339309 kcal/mol...
   Component angle differs by 92073.25637743746 kcal/mol...
   Component nb differs by 7.84808475042563 kcal/mol...
   Component torsion differs by 1278.239915268758 kcal/mol...
Molecule 5205 has energy difference of 195860.68937433232 kcal/mol; out of tolerance.
   Component bond differs by 11086.145116168535 kcal/mol...
   Component angle differs by 180103.2994440858 kcal/mol...
   Component nb differs by 27.413556657318555 kcal/mol...
   Component torsion differs by 4698.6583707352775 kcal/mol...
Molecule 5206 has energy difference of 186697.1343826682 kcal/mol; out of tolerance.
   Component bond differs by 10628.157844599802 kcal/mol...
   Component angle differs by 171503.04741948782 kcal/mol...
   Component nb differs by 49.25336516803004 kcal/mol...
   Component torsion differs by 4615.182483748605 kcal/mol...
Molecule 5209 has energy difference of 55284.36669897472 kcal/mol; out of tolerance.
   Component bond differs by 2785.1524783999166 kcal/mol...
   Component angle differs by 50098.59066173108 kcal/mol...
   Component torsion differs by 2399.9935265286276 kcal/mol...
Molecule 5211 has energy difference of 88305.53703233048 kcal/mol; out of tolerance.
   Component bond differs by 4925.333153709317 kcal/mol...
   Component angle differs by 80336.30846440932 kcal/mol...
   Component nb differs by 10.331884015020593 kcal/mol...
   Component torsion differs by 3054.227298226873 kcal/mol...
Molecule 5213 has energy difference of 74663.7497854641 kcal/mol; out of tolerance.
   Component bond differs by 5068.571625911353 kcal/mol...
   Component angle differs by 65188.98653024286 kcal/mol...
   Component nb differs by 9.77870060137115 kcal/mol...
   Component torsion differs by 4415.970329911261 kcal/mol...
Molecule 5215 has energy difference of 82116.73454792172 kcal/mol; out of tolerance.
   Component bond differs by 3767.4224780716663 kcal/mol...
   Component angle differs by 76759.77423764477 kcal/mol...
   Component nb differs by 6.441235450637088 kcal/mol...
   Component torsion differs by 1595.9790676559046 kcal/mol...
Molecule 5218 has energy difference of 77194.93039161537 kcal/mol; out of tolerance.
   Component bond differs by 4384.3166108419055 kcal/mol...
   Component angle differs by 69638.54815852635 kcal/mol...
   Component nb differs by 14.328559647400745 kcal/mol...
   Component torsion differs by 3186.394181894521 kcal/mol...
Molecule 5219 has energy difference of 105626.56538789037 kcal/mol; out of tolerance.
   Component bond differs by 7837.013231907515 kcal/mol...
   Component angle differs by 97049.60197407281 kcal/mol...
   Component nb differs by 27.354044248980973 kcal/mol...
   Component torsion differs by 767.3042261590235 kcal/mol...
Molecule 5220 has energy difference of 109391.18878657206 kcal/mol; out of tolerance.
   Component bond differs by 7018.889901549925 kcal/mol...
   Component angle differs by 97061.48716558349 kcal/mol...
   Component nb differs by 5.940306849192475 kcal/mol...
   Component torsion differs by 5316.752026287861 kcal/mol...
Molecule 5221 has energy difference of 148813.23618267503 kcal/mol; out of tolerance.
   Component bond differs by 8258.441404675415 kcal/mol...
   Component angle differs by 138645.04012412517 kcal/mol...
   Component nb differs by 17.06085432806528 kcal/mol...
   Component torsion differs by 1926.8155082025467 kcal/mol...
Molecule 5222 has energy difference of 141301.15008978124 kcal/mol; out of tolerance.
   Component bond differs by 8488.41592695991 kcal/mol...
   Component angle differs by 131047.10132193031 kcal/mol...
   Component nb differs by 45.850032649696324 kcal/mol...
   Component torsion differs by 1811.482873540722 kcal/mol...
Molecule 5225 has energy difference of 73377.72670181446 kcal/mol; out of tolerance.
   Component bond differs by 5402.616828397942 kcal/mol...
   Component angle differs by 64871.143359185175 kcal/mol...
   Component nb differs by 11.194631762707415 kcal/mol...
   Component torsion differs by 3115.161145994057 kcal/mol...
Molecule 5226 has energy difference of 66009.04468852874 kcal/mol; out of tolerance.
   Component bond differs by 3246.133550429993 kcal/mol...
   Component angle differs by 60974.38146974556 kcal/mol...
   Component nb differs by 10.418286027631515 kcal/mol...
   Component torsion differs by 1798.9479543808156 kcal/mol...
Molecule 5230 has energy difference of 146075.67707089562 kcal/mol; out of tolerance.
   Component bond differs by 7784.538111611719 kcal/mol...
   Component angle differs by 135947.38536829795 kcal/mol...
   Component nb differs by 45.46659796762209 kcal/mol...
   Component torsion differs by 2389.220188953561 kcal/mol...
Molecule 5231 has energy difference of 38164.858500975264 kcal/mol; out of tolerance.
   Component bond differs by 2863.616866649716 kcal/mol...
   Component angle differs by 32913.28265114973 kcal/mol...
   Component nb differs by 5.590825647361419 kcal/mol...
   Component torsion differs by 2393.5498088231807 kcal/mol...
Molecule 5232 has energy difference of 74083.29908614034 kcal/mol; out of tolerance.
   Component bond differs by 4967.635157504919 kcal/mol...
   Component angle differs by 64362.94996631508 kcal/mol...
   Component torsion differs by 4753.661017016512 kcal/mol...
Molecule 5233 has energy difference of 85639.99646683807 kcal/mol; out of tolerance.
   Component bond differs by 4309.595857652202 kcal/mol...
   Component angle differs by 80544.2277341628 kcal/mol...
   Component nb differs by 11.822909155491471 kcal/mol...
   Component torsion differs by 797.9957841785399 kcal/mol...
Molecule 5234 has energy difference of 62249.22601175118 kcal/mol; out of tolerance.
   Component bond differs by 4124.95795573411 kcal/mol...
   Component angle differs by 53421.32710939147 kcal/mol...
   Component torsion differs by 4701.792864597747 kcal/mol...
Molecule 5236 has energy difference of 91880.22592794968 kcal/mol; out of tolerance.
   Component bond differs by 5385.386823434655 kcal/mol...
   Component angle differs by 84426.07714251951 kcal/mol...
   Component nb differs by 5.867331685341535 kcal/mol...
   Component torsion differs by 2074.6292936808686 kcal/mol...
Molecule 5240 has energy difference of 142939.12208481957 kcal/mol; out of tolerance.
   Component bond differs by 8599.01003269904 kcal/mol...
   Component angle differs by 131961.96110047286 kcal/mol...
   Component nb differs by 91.47995444715247 kcal/mol...
   Component torsion differs by 2469.6309060947815 kcal/mol...
Molecule 5244 has energy difference of 134239.75901375394 kcal/mol; out of tolerance.
   Component bond differs by 8390.485685560598 kcal/mol...
   Component angle differs by 120488.99420726941 kcal/mol...
   Component nb differs by 5.19634101371211 kcal/mol...
   Component torsion differs by 5365.475461937633 kcal/mol...
Molecule 5245 has energy difference of 130341.94096169822 kcal/mol; out of tolerance.
   Component bond differs by 8229.689144612077 kcal/mol...
   Component angle differs by 119561.17331175787 kcal/mol...
   Component nb differs by 19.567957608094442 kcal/mol...
   Component torsion differs by 2570.646462936365 kcal/mol...
Molecule 5251 has energy difference of 106897.70012928615 kcal/mol; out of tolerance.
   Component bond differs by 6560.039039211433 kcal/mol...
   Component angle differs by 98757.80741446605 kcal/mol...
   Component nb differs by 95.64920649467311 kcal/mol...
   Component torsion differs by 1675.5028821033386 kcal/mol...
Molecule 5252 has energy difference of 134172.06610901185 kcal/mol; out of tolerance.
   Component bond differs by 8337.244884259142 kcal/mol...
   Component angle differs by 121446.86432189649 kcal/mol...
   Component nb differs by 9.529868759532215 kcal/mol...
   Component torsion differs by 4397.48677161576 kcal/mol...
Molecule 5253 has energy difference of 124004.10451321227 kcal/mol; out of tolerance.
   Component bond differs by 6020.002819297996 kcal/mol...
   Component angle differs by 112698.37965492693 kcal/mol...
   Component nb differs by 9.764877831555031 kcal/mol...
   Component torsion differs by 5295.486916818901 kcal/mol...
Molecule 5254 has energy difference of 137634.45832012375 kcal/mol; out of tolerance.
   Component bond differs by 10167.201680387503 kcal/mol...
   Component angle differs by 122298.09140652561 kcal/mol...
   Component nb differs by 37.35387225051813 kcal/mol...
   Component torsion differs by 5206.519105461122 kcal/mol...
Molecule 5255 has energy difference of 88111.23074878565 kcal/mol; out of tolerance.
   Component bond differs by 5651.230086837314 kcal/mol...
   Component angle differs by 79906.65850632466 kcal/mol...
   Component torsion differs by 2557.105160023692 kcal/mol...
Molecule 5256 has energy difference of 155369.94457095128 kcal/mol; out of tolerance.
   Component bond differs by 8912.543388898686 kcal/mol...
   Component angle differs by 141034.23584578573 kcal/mol...
   Component nb differs by 6.424077222126833 kcal/mol...
   Component torsion differs by 5429.589413488951 kcal/mol...
Molecule 5258 has energy difference of 112335.18738721221 kcal/mol; out of tolerance.
   Component bond differs by 6503.752280593747 kcal/mol...
   Component angle differs by 103616.37879804813 kcal/mol...
   Component torsion differs by 2212.09190316543 kcal/mol...
Molecule 5259 has energy difference of 54563.03220145804 kcal/mol; out of tolerance.
   Component bond differs by 3303.1762399660433 kcal/mol...
   Component angle differs by 51149.012089591175 kcal/mol...
   Component torsion differs by 111.98881368922771 kcal/mol...
Molecule 5261 has energy difference of 95224.3537144829 kcal/mol; out of tolerance.
   Component bond differs by 5811.089946423381 kcal/mol...
   Component angle differs by 84746.37928924861 kcal/mol...
   Component torsion differs by 4665.020839548542 kcal/mol...
Molecule 5262 has energy difference of 102738.25960109358 kcal/mol; out of tolerance.
   Component bond differs by 6163.523017366896 kcal/mol...
   Component angle differs by 91879.28622593741 kcal/mol...
   Component torsion differs by 4698.141313857503 kcal/mol...
Molecule 5264 has energy difference of 76735.80979071693 kcal/mol; out of tolerance.
   Component bond differs by 4875.9916464627295 kcal/mol...
   Component angle differs by 70447.60121345498 kcal/mol...
   Component nb differs by 7.912209451711922 kcal/mol...
   Component torsion differs by 1420.1291402509273 kcal/mol...
Molecule 5265 has energy difference of 133897.66521817422 kcal/mol; out of tolerance.
   Component bond differs by 7348.186974993447 kcal/mol...
   Component angle differs by 123538.05815268151 kcal/mol...
   Component nb differs by 41.856936983986486 kcal/mol...
   Component torsion differs by 3053.2770274832383 kcal/mol...
Molecule 5271 has energy difference of 150669.34589101758 kcal/mol; out of tolerance.
   Component bond differs by 7628.115825841249 kcal/mol...
   Component angle differs by 140478.3290783356 kcal/mol...
   Component nb differs by 72.03719031918857 kcal/mol...
   Component torsion differs by 2634.938177159953 kcal/mol...
Molecule 5273 has energy difference of 162147.28042597068 kcal/mol; out of tolerance.
   Component bond differs by 9254.066835882993 kcal/mol...
   Component angle differs by 146088.28726040697 kcal/mol...
   Component nb differs by 4.787793348097372 kcal/mol...
   Component torsion differs by 6809.714123028785 kcal/mol...
Molecule 5276 has energy difference of 86973.9031766203 kcal/mol; out of tolerance.
   Component bond differs by 5060.556886274383 kcal/mol...
   Component angle differs by 81006.9881734852 kcal/mol...
   Component torsion differs by 910.0288882319954 kcal/mol...
Molecule 5279 has energy difference of 97122.82346217283 kcal/mol; out of tolerance.
   Component bond differs by 5336.99635324663 kcal/mol...
   Component angle differs by 86992.51739443708 kcal/mol...
   Component nb differs by 6.622560695570155 kcal/mol...
   Component torsion differs by 4799.93227518471 kcal/mol...
Molecule 5283 has energy difference of 120233.83138433534 kcal/mol; out of tolerance.
   Component bond differs by 5936.89953589949 kcal/mol...
   Component angle differs by 113511.82004029473 kcal/mol...
   Component nb differs by 12.660493779282627 kcal/mol...
   Component torsion differs by 797.7723019203897 kcal/mol...
Molecule 5284 has energy difference of 122541.00875298174 kcal/mol; out of tolerance.
   Component bond differs by 8846.26486340764 kcal/mol...
   Component angle differs by 107496.88455143837 kcal/mol...
   Component nb differs by 10.564592736983148 kcal/mol...
   Component torsion differs by 6208.4239308726965 kcal/mol...
Molecule 5285 has energy difference of 189122.82151814512 kcal/mol; out of tolerance.
   Component bond differs by 11738.033811363912 kcal/mol...
   Component angle differs by 170698.23702676 kcal/mol...
   Component nb differs by 17.731644537286254 kcal/mol...
   Component torsion differs by 6704.282324558501 kcal/mol...
Molecule 5286 has energy difference of 113312.95257389554 kcal/mol; out of tolerance.
   Component bond differs by 7350.339790991098 kcal/mol...
   Component angle differs by 102995.87544569676 kcal/mol...
   Component nb differs by 9.85594550282192 kcal/mol...
   Component torsion differs by 2976.5932827105084 kcal/mol...
Molecule 5288 has energy difference of 84949.62570376936 kcal/mol; out of tolerance.
   Component bond differs by 4546.211538395196 kcal/mol...
   Component angle differs by 76984.8380259286 kcal/mol...
   Component torsion differs by 3421.709987318724 kcal/mol...
Molecule 5293 has energy difference of 95320.54188053688 kcal/mol; out of tolerance.
   Component bond differs by 4036.2890153094104 kcal/mol...
   Component angle differs by 90629.98919690281 kcal/mol...
   Component nb differs by 7.676798853402267 kcal/mol...
   Component torsion differs by 661.9404671780644 kcal/mol...
Molecule 5294 has energy difference of 103622.47398866274 kcal/mol; out of tolerance.
   Component bond differs by 6676.389654719633 kcal/mol...
   Component angle differs by 93008.7192573919 kcal/mol...
   Component nb differs by 6.119336485188025 kcal/mol...
   Component torsion differs by 3943.4844130363795 kcal/mol...
Molecule 5295 has energy difference of 174966.9594978314 kcal/mol; out of tolerance.
   Component bond differs by 10281.456665947986 kcal/mol...
   Component angle differs by 161791.31655503783 kcal/mol...
   Component nb differs by 100.83075181885614 kcal/mol...
   Component torsion differs by 2995.017028664442 kcal/mol...
Molecule 5298 has energy difference of 106423.25103720576 kcal/mol; out of tolerance.
   Component bond differs by 5264.4979018500235 kcal/mol...
   Component angle differs by 98140.83341670992 kcal/mol...
   Component nb differs by 9.942217905434473 kcal/mol...
   Component torsion differs by 3027.8619365512363 kcal/mol...
Molecule 5299 has energy difference of 92075.37658344876 kcal/mol; out of tolerance.
   Component bond differs by 6091.225942981092 kcal/mol...
   Component angle differs by 84005.32944591888 kcal/mol...
   Component torsion differs by 1981.9408454973425 kcal/mol...
Molecule 5301 has energy difference of 81361.96734578369 kcal/mol; out of tolerance.
   Component bond differs by 4480.250832848561 kcal/mol...
   Component angle differs by 74652.00429482484 kcal/mol...
   Component nb differs by 5.1612941905181104 kcal/mol...
   Component torsion differs by 2234.8735123007964 kcal/mol...
Molecule 5302 has energy difference of 55957.913414451745 kcal/mol; out of tolerance.
   Component bond differs by 4038.193624265896 kcal/mol...
   Component angle differs by 49297.05788915752 kcal/mol...
   Component torsion differs by 2621.6983171576526 kcal/mol...
Molecule 5304 has energy difference of 89633.90963618671 kcal/mol; out of tolerance.
   Component bond differs by 5312.720527269988 kcal/mol...
   Component angle differs by 79981.01146961248 kcal/mol...
   Component nb differs by 7.775233357057396 kcal/mol...
   Component torsion differs by 4347.952872661309 kcal/mol...
Molecule 5306 has energy difference of 145923.43083324702 kcal/mol; out of tolerance.
   Component bond differs by 10554.197852795178 kcal/mol...
   Component angle differs by 132746.86027204545 kcal/mol...
   Component nb differs by 11.649045288063164 kcal/mol...
   Component torsion differs by 2634.021753694465 kcal/mol...
Molecule 5307 has energy difference of 74980.37215475661 kcal/mol; out of tolerance.
   Component bond differs by 4380.525833907095 kcal/mol...
   Component angle differs by 68205.49070452322 kcal/mol...
   Component nb differs by 5.644365600997351 kcal/mol...
   Component torsion differs by 2399.999981927291 kcal/mol...
Molecule 5308 has energy difference of 141306.71349008437 kcal/mol; out of tolerance.
   Component bond differs by 9380.971448677272 kcal/mol...
   Component angle differs by 131049.59746581884 kcal/mol...
   Component nb differs by 77.07170765867792 kcal/mol...
   Component torsion differs by 953.2162832469264 kcal/mol...
Molecule 5309 has energy difference of 128725.06622883104 kcal/mol; out of tolerance.
   Component bond differs by 7483.364236885425 kcal/mol...
   Component angle differs by 118329.15412259586 kcal/mol...
   Component torsion differs by 2916.4295355104896 kcal/mol...
Molecule 5311 has energy difference of 110022.63114924425 kcal/mol; out of tolerance.
   Component bond differs by 6502.811128003189 kcal/mol...
   Component angle differs by 99802.07035479628 kcal/mol...
   Component torsion differs by 3719.849568488786 kcal/mol...
Molecule 5313 has energy difference of 89175.66563246562 kcal/mol; out of tolerance.
   Component bond differs by 5478.603073941907 kcal/mol...
   Component angle differs by 78623.07445321177 kcal/mol...
   Component torsion differs by 5074.055675347434 kcal/mol...
Molecule 5315 has energy difference of 56663.79611187586 kcal/mol; out of tolerance.
   Component bond differs by 3328.0358724846737 kcal/mol...
   Component angle differs by 49542.13291293729 kcal/mol...
   Component nb differs by 6.334889602172245 kcal/mol...
   Component torsion differs by 3799.962216056071 kcal/mol...
Molecule 5316 has energy difference of 138407.59916009693 kcal/mol; out of tolerance.
   Component bond differs by 6704.092143909614 kcal/mol...
   Component angle differs by 130108.36033312105 kcal/mol...
   Component nb differs by 16.374250714619652 kcal/mol...
   Component torsion differs by 1611.5209337809033 kcal/mol...
Molecule 5318 has energy difference of 58776.46520588846 kcal/mol; out of tolerance.
   Component bond differs by 3471.6284382891467 kcal/mol...
   Component angle differs by 52109.87537808044 kcal/mol...
   Component nb differs by 5.03828545281539 kcal/mol...
   Component torsion differs by 3199.9996749716893 kcal/mol...
Molecule 5319 has energy difference of 65663.6423974008 kcal/mol; out of tolerance.
   Component bond differs by 4511.906877656107 kcal/mol...
   Component angle differs by 57736.04647659998 kcal/mol...
   Component nb differs by 5.987665264378606 kcal/mol...
   Component torsion differs by 3421.676708409094 kcal/mol...
Molecule 5321 has energy difference of 56682.09110059211 kcal/mol; out of tolerance.
   Component bond differs by 4914.437972717092 kcal/mol...
   Component angle differs by 49011.89581866005 kcal/mol...
   Component torsion differs by 2758.7102296233943 kcal/mol...
Molecule 5322 has energy difference of 61261.95074425127 kcal/mol; out of tolerance.
   Component bond differs by 3682.084352706605 kcal/mol...
   Component angle differs by 54957.11863112288 kcal/mol...
   Component torsion differs by 2621.7040983408797 kcal/mol...
Molecule 5324 has energy difference of 57523.886710693 kcal/mol; out of tolerance.
   Component bond differs by 3479.826129308251 kcal/mol...
   Component angle differs by 50643.71095755799 kcal/mol...
   Component torsion differs by 3399.949030639264 kcal/mol...
Molecule 5325 has energy difference of 158694.17801552406 kcal/mol; out of tolerance.
   Component bond differs by 9099.31082686059 kcal/mol...
   Component angle differs by 146701.4951688459 kcal/mol...
   Component nb differs by 23.267995679956005 kcal/mol...
   Component torsion differs by 2916.6400154975436 kcal/mol...
Molecule 5326 has energy difference of 73054.65794091953 kcal/mol; out of tolerance.
   Component bond differs by 4496.302042684583 kcal/mol...
   Component angle differs by 65891.59211614644 kcal/mol...
   Component torsion differs by 2665.2026278212215 kcal/mol...
Molecule 5327 has energy difference of 69299.21251556465 kcal/mol; out of tolerance.
   Component bond differs by 4635.433036889022 kcal/mol...
   Component angle differs by 62926.29067847822 kcal/mol...
   Component torsion differs by 1740.3807178130219 kcal/mol...
Molecule 5328 has energy difference of 61284.453962228705 kcal/mol; out of tolerance.
   Component bond differs by 3684.740092642114 kcal/mol...
   Component angle differs by 54977.51201926739 kcal/mol...
   Component torsion differs by 2621.7116065438026 kcal/mol...
Molecule 5330 has energy difference of 171116.1097957437 kcal/mol; out of tolerance.
   Component bond differs by 11173.14576434216 kcal/mol...
   Component angle differs by 154522.29418860952 kcal/mol...
   Component nb differs by 19.770412487897126 kcal/mol...
   Component torsion differs by 5440.440255279872 kcal/mol...
Molecule 5331 has energy difference of 155535.97198892807 kcal/mol; out of tolerance.
   Component bond differs by 8873.435731609921 kcal/mol...
   Component angle differs by 141025.8846326793 kcal/mol...
   Component nb differs by 43.518032743348044 kcal/mol...
   Component torsion differs by 5680.169657382154 kcal/mol...
Molecule 5333 has energy difference of 121017.30283268464 kcal/mol; out of tolerance.
   Component bond differs by 7368.135437115626 kcal/mol...
   Component angle differs by 107874.21074711678 kcal/mol...
   Component nb differs by 14.687147396908335 kcal/mol...
   Component torsion differs by 5789.6437958491215 kcal/mol...
Molecule 5335 has energy difference of 128742.78354320712 kcal/mol; out of tolerance.
   Component bond differs by 7584.318434587368 kcal/mol...
   Component angle differs by 115031.2480716777 kcal/mol...
   Component nb differs by 7.323341876624156 kcal/mol...
   Component torsion differs by 6134.540378818662 kcal/mol...
Molecule 5338 has energy difference of 69602.50306167161 kcal/mol; out of tolerance.
   Component bond differs by 3444.218187341719 kcal/mol...
   Component angle differs by 64792.75633047585 kcal/mol...
   Component nb differs by 4.2758100087815345 kcal/mol...
   Component torsion differs by 1369.8043538628258 kcal/mol...
Molecule 5340 has energy difference of 159697.78204911624 kcal/mol; out of tolerance.
   Component bond differs by 10291.20843922431 kcal/mol...
   Component angle differs by 145551.59444767944 kcal/mol...
   Component nb differs by 16.830893044912848 kcal/mol...
   Component torsion differs by 3871.81005525741 kcal/mol...
Molecule 5341 has energy difference of 125032.49163132352 kcal/mol; out of tolerance.
   Component bond differs by 7601.299710812439 kcal/mol...
   Component angle differs by 114984.02955781219 kcal/mol...
   Component nb differs by 13.903595952870647 kcal/mol...
   Component torsion differs by 2461.065958651732 kcal/mol...
Molecule 5346 has energy difference of 109481.10416707958 kcal/mol; out of tolerance.
   Component bond differs by 6204.271461242913 kcal/mol...
   Component angle differs by 98878.20694193913 kcal/mol...
   Component nb differs by 14.539728706688658 kcal/mol...
   Component torsion differs by 4413.16549260421 kcal/mol...
Molecule 5347 has energy difference of 119864.83252200058 kcal/mol; out of tolerance.
   Component bond differs by 8093.894262894853 kcal/mol...
   Component angle differs by 107107.46003332338 kcal/mol...
   Component nb differs by 31.380467638782562 kcal/mol...
   Component torsion differs by 4694.858693421124 kcal/mol...
Molecule 5349 has energy difference of 132886.1184909923 kcal/mol; out of tolerance.
   Component bond differs by 9137.941318776058 kcal/mol...
   Component angle differs by 120540.50286169353 kcal/mol...
   Component nb differs by 27.800775905614707 kcal/mol...
   Component torsion differs by 3235.475086428301 kcal/mol...
Molecule 5351 has energy difference of 129979.56128233814 kcal/mol; out of tolerance.
   Component bond differs by 6958.76350280469 kcal/mol...
   Component angle differs by 118236.44275726014 kcal/mol...
   Component nb differs by 12.681468140467315 kcal/mol...
   Component torsion differs by 4797.036490413791 kcal/mol...
Molecule 5353 has energy difference of 110294.11467853862 kcal/mol; out of tolerance.
   Component bond differs by 5847.099401538916 kcal/mol...
   Component angle differs by 99545.2671491642 kcal/mol...
   Component nb differs by 4.940276926390801 kcal/mol...
   Component torsion differs by 4906.688404761895 kcal/mol...
Molecule 5355 has energy difference of 110009.17250267138 kcal/mol; out of tolerance.
   Component bond differs by 6955.265077167451 kcal/mol...
   Component angle differs by 99841.52179864567 kcal/mol...
   Component nb differs by 10.89633218755441 kcal/mol...
   Component torsion differs by 3223.2819590458244 kcal/mol...
Molecule 5356 has energy difference of 47628.341247113945 kcal/mol; out of tolerance.
   Component bond differs by 3726.051427537572 kcal/mol...
   Component angle differs by 43806.2320744837 kcal/mol...
   Component torsion differs by 97.87499996359281 kcal/mol...
Molecule 5359 has energy difference of 153099.9044643954 kcal/mol; out of tolerance.
   Component bond differs by 8255.835348885494 kcal/mol...
   Component angle differs by 142579.97076963828 kcal/mol...
   Component nb differs by 30.674276281630156 kcal/mol...
   Component torsion differs by 2294.7726221532303 kcal/mol...
Molecule 5360 has energy difference of 128008.5600753231 kcal/mol; out of tolerance.
   Component bond differs by 7959.7661136557535 kcal/mol...
   Component angle differs by 114291.44912110019 kcal/mol...
   Component nb differs by 17.55248408003325 kcal/mol...
   Component torsion differs by 5774.897324647232 kcal/mol...
Molecule 5362 has energy difference of 116428.60837202767 kcal/mol; out of tolerance.
   Component bond differs by 8181.589830623796 kcal/mol...
   Component angle differs by 104458.38222888736 kcal/mol...
   Component nb differs by 29.607325989463916 kcal/mol...
   Component torsion differs by 3818.243638505947 kcal/mol...
Molecule 5364 has energy difference of 65093.18988985972 kcal/mol; out of tolerance.
   Component bond differs by 4432.785038797479 kcal/mol...
   Component angle differs by 56655.417967455076 kcal/mol...
   Component torsion differs by 4005.055206989136 kcal/mol...
Molecule 5365 has energy difference of 85852.0888705551 kcal/mol; out of tolerance.
   Component bond differs by 5513.547964374835 kcal/mol...
   Component angle differs by 76807.61177984292 kcal/mol...
   Component nb differs by 14.651520449375724 kcal/mol...
   Component torsion differs by 3545.580646786727 kcal/mol...
Molecule 5366 has energy difference of 147972.92656691401 kcal/mol; out of tolerance.
   Component bond differs by 7521.479442437576 kcal/mol...
   Component angle differs by 135170.64799506197 kcal/mol...
   Component nb differs by 35.097880616646044 kcal/mol...
   Component torsion differs by 5315.897010031109 kcal/mol...
Molecule 5367 has energy difference of 86994.13900286697 kcal/mol; out of tolerance.
   Component bond differs by 5013.645765440264 kcal/mol...
   Component angle differs by 78136.04709344225 kcal/mol...
   Component torsion differs by 3843.124501534573 kcal/mol...
Molecule 5368 has energy difference of 74843.08752552705 kcal/mol; out of tolerance.
   Component bond differs by 5081.173027894636 kcal/mol...
   Component angle differs by 65135.350804387635 kcal/mol...
   Component nb differs by 10.49001719427693 kcal/mol...
   Component torsion differs by 4637.053710439048 kcal/mol...
Molecule 5369 has energy difference of 181217.15037250426 kcal/mol; out of tolerance.
   Component bond differs by 11368.71780736073 kcal/mol...
   Component angle differs by 165832.4614553696 kcal/mol...
   Component nb differs by 61.83948373515228 kcal/mol...
   Component torsion differs by 4077.8105935090666 kcal/mol...
Molecule 5370 has energy difference of 98063.9881276861 kcal/mol; out of tolerance.
   Component bond differs by 5954.874907394904 kcal/mol...
   Component angle differs by 89133.80187619501 kcal/mol...
   Component nb differs by 239.0323692217376 kcal/mol...
   Component torsion differs by 3214.3437133179364 kcal/mol...
Molecule 5372 has energy difference of 48674.62947600122 kcal/mol; out of tolerance.
   Component bond differs by 3015.82066972509 kcal/mol...
   Component angle differs by 44063.09789194542 kcal/mol...
   Component nb differs by 4.288910286643209 kcal/mol...
   Component torsion differs by 1599.999824617346 kcal/mol...
Molecule 5376 has energy difference of 96870.48340742291 kcal/mol; out of tolerance.
   Component bond differs by 5873.762067942265 kcal/mol...
   Component angle differs by 87149.13426874985 kcal/mol...
   Component nb differs by 6.741761806240098 kcal/mol...
   Component torsion differs by 3854.328832537028 kcal/mol...
Molecule 5378 has energy difference of 68224.71610456014 kcal/mol; out of tolerance.
   Component bond differs by 4115.333643333556 kcal/mol...
   Component angle differs by 60096.99180332859 kcal/mol...
   Component nb differs by 6.816472576683897 kcal/mol...
   Component torsion differs by 4019.2071304746783 kcal/mol...
Molecule 5379 has energy difference of 142426.88766530305 kcal/mol; out of tolerance.
   Component bond differs by 7621.484686018198 kcal/mol...
   Component angle differs by 131090.8019382138 kcal/mol...
   Component nb differs by 10.86269333598132 kcal/mol...
   Component torsion differs by 3725.463734407005 kcal/mol...
Molecule 5380 has energy difference of 125974.30132314377 kcal/mol; out of tolerance.
   Component bond differs by 7083.877766848772 kcal/mol...
   Component angle differs by 113748.05485574887 kcal/mol...
   Component nb differs by 19.52796423480911 kcal/mol...
   Component torsion differs by 5161.896664780949 kcal/mol...
Molecule 5381 has energy difference of 153074.07210833766 kcal/mol; out of tolerance.
   Component bond differs by 10524.95626641513 kcal/mol...
   Component angle differs by 137093.34508742465 kcal/mol...
   Component torsion differs by 5459.068670589798 kcal/mol...
Molecule 5382 has energy difference of 92485.78276230604 kcal/mol; out of tolerance.
   Component bond differs by 4682.259276902457 kcal/mol...
   Component angle differs by 85383.67719411978 kcal/mol...
   Component torsion differs by 2421.705593331019 kcal/mol...
Molecule 5383 has energy difference of 111637.58254671686 kcal/mol; out of tolerance.
   Component bond differs by 5583.991044620018 kcal/mol...
   Component angle differs by 103608.82592132248 kcal/mol...
   Component nb differs by 7.4881829320999715 kcal/mol...
   Component torsion differs by 2452.2537637064515 kcal/mol...
Molecule 5384 has energy difference of 68688.306155642 kcal/mol; out of tolerance.
   Component bond differs by 4247.597718362042 kcal/mol...
   Component angle differs by 61523.48952420992 kcal/mol...
   Component nb differs by 4.443915055321313 kcal/mol...
   Component torsion differs by 2921.662828125352 kcal/mol...
Molecule 5385 has energy difference of 95294.81728130094 kcal/mol; out of tolerance.
   Component bond differs by 5363.207235254957 kcal/mol...
   Component angle differs by 87574.2193875248 kcal/mol...
   Component nb differs by 4.3990704007244785 kcal/mol...
   Component torsion differs by 2361.7897289219045 kcal/mol...
Molecule 5386 has energy difference of 134470.34805204178 kcal/mol; out of tolerance.
   Component bond differs by 7239.435179482362 kcal/mol...
   Component angle differs by 121544.36248588502 kcal/mol...
   Component nb differs by 15.073262829831851 kcal/mol...
   Component torsion differs by 5701.623649504225 kcal/mol...
Molecule 5387 has energy difference of 46405.85010327515 kcal/mol; out of tolerance.
   Component bond differs by 2534.2560358221263 kcal/mol...
   Component angle differs by 41670.76136457322 kcal/mol...
   Component torsion differs by 2199.9659955854468 kcal/mol...
Molecule 5388 has energy difference of 134853.02584287725 kcal/mol; out of tolerance.
   Component bond differs by 7932.781756352005 kcal/mol...
   Component angle differs by 123573.77429733465 kcal/mol...
   Component nb differs by 36.98042241199294 kcal/mol...
   Component torsion differs by 3383.450211602607 kcal/mol...
Molecule 5390 has energy difference of 139764.85433546916 kcal/mol; out of tolerance.
   Component bond differs by 7736.853663743372 kcal/mol...
   Component angle differs by 126376.59628414226 kcal/mol...
   Component nb differs by 12.673889023970018 kcal/mol...
   Component torsion differs by 5664.078276607474 kcal/mol...
Molecule 5391 has energy difference of 174778.68028740174 kcal/mol; out of tolerance.
   Component bond differs by 9692.50116156395 kcal/mol...
   Component angle differs by 161366.10866894282 kcal/mol...
   Component nb differs by 25.449362843090473 kcal/mol...
   Component torsion differs by 3745.5198197381014 kcal/mol...
Molecule 5393 has energy difference of 168727.34022746392 kcal/mol; out of tolerance.
   Component bond differs by 11196.415939741797 kcal/mol...
   Component angle differs by 152256.87388390023 kcal/mol...
   Component nb differs by 56.515830481011506 kcal/mol...
   Component torsion differs by 5330.566234302881 kcal/mol...
Molecule 5394 has energy difference of 175081.4574250083 kcal/mol; out of tolerance.
   Component bond differs by 10693.897589595028 kcal/mol...
   Component angle differs by 161518.37992363068 kcal/mol...
   Component nb differs by 15.303068563608319 kcal/mol...
   Component torsion differs by 2884.482980346208 kcal/mol...
Molecule 5396 has energy difference of 69107.11952554228 kcal/mol; out of tolerance.
   Component bond differs by 3676.8162277502192 kcal/mol...
   Component angle differs by 65412.93143821415 kcal/mol...
   Component torsion differs by 20.249562590245038 kcal/mol...
Molecule 5397 has energy difference of 103038.31353346935 kcal/mol; out of tolerance.
   Component bond differs by 6180.059145128327 kcal/mol...
   Component angle differs by 93696.79823052957 kcal/mol...
   Component nb differs by 119.94491022775263 kcal/mol...
   Component torsion differs by 3281.401068039217 kcal/mol...
Molecule 5398 has energy difference of 127175.35152401685 kcal/mol; out of tolerance.
   Component bond differs by 6858.132293874243 kcal/mol...
   Component angle differs by 117199.28347306338 kcal/mol...
   Component nb differs by 9.31384720592205 kcal/mol...
   Component torsion differs by 3127.2496042851544 kcal/mol...
Molecule 5404 has energy difference of 126123.06874787048 kcal/mol; out of tolerance.
   Component bond differs by 7563.976519898639 kcal/mol...
   Component angle differs by 113886.19878419265 kcal/mol...
   Component nb differs by 10.068073301244812 kcal/mol...
   Component torsion differs by 4682.961517080449 kcal/mol...
Molecule 5408 has energy difference of 149509.89340381732 kcal/mol; out of tolerance.
   Component bond differs by 8074.280921039487 kcal/mol...
   Component angle differs by 136662.2167219118 kcal/mol...
   Component nb differs by 9.267349170242952 kcal/mol...
   Component torsion differs by 4782.663110036307 kcal/mol...
Molecule 5410 has energy difference of 142936.72226768074 kcal/mol; out of tolerance.
   Component bond differs by 7612.376957266381 kcal/mol...
   Component angle differs by 133862.0120687073 kcal/mol...
   Component nb differs by 12.712067230735718 kcal/mol...
   Component torsion differs by 1475.0453089378207 kcal/mol...
Molecule 5411 has energy difference of 178321.83060539272 kcal/mol; out of tolerance.
   Component bond differs by 9555.792856400853 kcal/mol...
   Component angle differs by 166083.7248640086 kcal/mol...
   Component nb differs by 51.821143567660194 kcal/mol...
   Component torsion differs by 2734.1340285509095 kcal/mol...
Molecule 5413 has energy difference of 168976.66891779486 kcal/mol; out of tolerance.
   Component bond differs by 8582.072110254676 kcal/mol...
   Component angle differs by 157255.40262058977 kcal/mol...
   Component nb differs by 25.497075094800792 kcal/mol...
   Component torsion differs by 3164.6912620452126 kcal/mol...
Molecule 5414 has energy difference of 134493.98225466334 kcal/mol; out of tolerance.
   Component bond differs by 7216.613624452024 kcal/mol...
   Component angle differs by 124824.52482642993 kcal/mol...
   Component nb differs by 30.65199344292773 kcal/mol...
   Component torsion differs by 2483.4957972242983 kcal/mol...
Molecule 5416 has energy difference of 156300.51805860168 kcal/mol; out of tolerance.
   Component bond differs by 9274.679728279163 kcal/mol...
   Component angle differs by 143717.80796898153 kcal/mol...
   Component nb differs by 23.183132359681736 kcal/mol...
   Component torsion differs by 3331.2134937006913 kcal/mol...
Molecule 5417 has energy difference of 98153.27282416694 kcal/mol; out of tolerance.
   Component bond differs by 5093.376226887408 kcal/mol...
   Component angle differs by 88852.03136421014 kcal/mol...
   Component nb differs by 13.813666262209987 kcal/mol...
   Component torsion differs by 4221.678899331601 kcal/mol...
Molecule 5419 has energy difference of 105164.35598441098 kcal/mol; out of tolerance.
   Component bond differs by 5346.05843726327 kcal/mol...
   Component angle differs by 92719.67561663482 kcal/mol...
   Component nb differs by 23.392504861643484 kcal/mol...
   Component torsion differs by 7122.014435374535 kcal/mol...
Molecule 5420 has energy difference of 119030.90392784323 kcal/mol; out of tolerance.
   Component bond differs by 6345.986784656719 kcal/mol...
   Component angle differs by 109429.5174261452 kcal/mol...
   Component nb differs by 17.44317389068316 kcal/mol...
   Component torsion differs by 3272.8428909319873 kcal/mol...
Molecule 5423 has energy difference of 55535.32268561432 kcal/mol; out of tolerance.
   Component bond differs by 4580.411001049918 kcal/mol...
   Component angle differs by 48378.10910814163 kcal/mol...
   Component nb differs by 8.269944035630562 kcal/mol...
   Component torsion differs by 2585.072520458414 kcal/mol...
Molecule 5424 has energy difference of 79771.92818456821 kcal/mol; out of tolerance.
   Component bond differs by 5187.802431610082 kcal/mol...
   Component angle differs by 71071.0522874065 kcal/mol...
   Component nb differs by 8.600821183965968 kcal/mol...
   Component torsion differs by 3521.6742867355906 kcal/mol...
Molecule 5425 has energy difference of 196339.16686140248 kcal/mol; out of tolerance.
   Component bond differs by 11746.563175439513 kcal/mol...
   Component angle differs by 179141.4827058171 kcal/mol...
   Component nb differs by 21.94726871451994 kcal/mol...
   Component torsion differs by 5473.06824886039 kcal/mol...
Molecule 5426 has energy difference of 71572.85933761904 kcal/mol; out of tolerance.
   Component bond differs by 5206.323632282768 kcal/mol...
   Component angle differs by 62634.09331249364 kcal/mol...
   Component torsion differs by 3732.5882666922016 kcal/mol...
Molecule 5428 has energy difference of 110052.3350555724 kcal/mol; out of tolerance.
   Component bond differs by 8300.992332029102 kcal/mol...
   Component angle differs by 94222.74029799068 kcal/mol...
   Component nb differs by 62.91709491838938 kcal/mol...
   Component torsion differs by 7591.519520471007 kcal/mol...
Molecule 5430 has energy difference of 76481.8706381339 kcal/mol; out of tolerance.
   Component bond differs by 4292.7644476820105 kcal/mol...
   Component angle differs by 69394.92826951847 kcal/mol...
   Component torsion differs by 2796.986095383375 kcal/mol...
Molecule 5432 has energy difference of 82455.39900444858 kcal/mol; out of tolerance.
   Component bond differs by 5761.768105241504 kcal/mol...
   Component angle differs by 74911.89991560506 kcal/mol...
   Component nb differs by 14.87232950136002 kcal/mol...
   Component torsion differs by 1796.6033131033935 kcal/mol...
Molecule 5433 has energy difference of 82279.69892762849 kcal/mol; out of tolerance.
   Component bond differs by 4860.750263193668 kcal/mol...
   Component angle differs by 76202.27443858633 kcal/mol...
   Component nb differs by 18.242209672673376 kcal/mol...
   Component torsion differs by 1234.9164355211733 kcal/mol...
Molecule 5435 has energy difference of 91714.12855769406 kcal/mol; out of tolerance.
   Component bond differs by 6448.667406061182 kcal/mol...
   Component angle differs by 81815.99408285721 kcal/mol...
   Component nb differs by 13.715586794730816 kcal/mol...
   Component torsion differs by 3463.182655570398 kcal/mol...
Molecule 5437 has energy difference of 144375.72830685362 kcal/mol; out of tolerance.
   Component bond differs by 8096.300850994716 kcal/mol...
   Component angle differs by 130634.31207823932 kcal/mol...
   Component nb differs by 38.365646300425716 kcal/mol...
   Component torsion differs by 5683.48102392003 kcal/mol...
Molecule 5438 has energy difference of 49083.005982646166 kcal/mol; out of tolerance.
   Component bond differs by 3231.170638350005 kcal/mol...
   Component angle differs by 43850.9681661529 kcal/mol...
   Component torsion differs by 1999.9871790702173 kcal/mol...
Molecule 5440 has energy difference of 174615.92353315733 kcal/mol; out of tolerance.
   Component bond differs by 10543.641074806928 kcal/mol...
   Component angle differs by 163188.52032866827 kcal/mol...
   Component nb differs by 96.64411522361021 kcal/mol...
   Component torsion differs by 980.4062449057011 kcal/mol...
Molecule 5441 has energy difference of 151032.90552822762 kcal/mol; out of tolerance.
   Component bond differs by 8023.722597426593 kcal/mol...
   Component angle differs by 139711.65166745055 kcal/mol...
   Component nb differs by 64.2966992122982 kcal/mol...
   Component torsion differs by 3361.8279625627906 kcal/mol...
Molecule 5449 has energy difference of 158137.10047641033 kcal/mol; out of tolerance.
   Component bond differs by 9091.60575599299 kcal/mol...
   Component angle differs by 145457.31202408634 kcal/mol...
   Component nb differs by 13.629760416295923 kcal/mol...
   Component torsion differs by 3601.8124567472923 kcal/mol...
Molecule 5450 has energy difference of 170110.57353154637 kcal/mol; out of tolerance.
   Component bond differs by 11072.993814997895 kcal/mol...
   Component angle differs by 153516.286072306 kcal/mol...
   Component nb differs by 18.745057716817378 kcal/mol...
   Component torsion differs by 5540.038701959305 kcal/mol...
Molecule 5452 has energy difference of 69574.59303832665 kcal/mol; out of tolerance.
   Component bond differs by 4310.69174260424 kcal/mol...
   Component angle differs by 61263.71164705111 kcal/mol...
   Component torsion differs by 3999.9601943980415 kcal/mol...
Molecule 5457 has energy difference of 79748.70963453225 kcal/mol; out of tolerance.
   Component bond differs by 5823.509422563328 kcal/mol...
   Component angle differs by 70293.49819321095 kcal/mol...
   Component torsion differs by 3631.4830132938246 kcal/mol...
Molecule 5461 has energy difference of 65875.84977358996 kcal/mol; out of tolerance.
   Component bond differs by 2906.6337563087077 kcal/mol...
   Component angle differs by 61484.70951292686 kcal/mol...
   Component torsion differs by 1487.4798958318909 kcal/mol...
Molecule 5463 has energy difference of 123460.82082631973 kcal/mol; out of tolerance.
   Component bond differs by 8202.270539615107 kcal/mol...
   Component angle differs by 110241.78349772375 kcal/mol...
   Component nb differs by 13.626140988903542 kcal/mol...
   Component torsion differs by 5030.392929969789 kcal/mol...
Molecule 5465 has energy difference of 133752.1743096383 kcal/mol; out of tolerance.
   Component bond differs by 10033.246243296198 kcal/mol...
   Component angle differs by 117595.82269639909 kcal/mol...
   Component nb differs by 12.01853878631571 kcal/mol...
   Component torsion differs by 6135.123908729315 kcal/mol...
Molecule 5467 has energy difference of 117418.45111320673 kcal/mol; out of tolerance.
   Component bond differs by 7259.052656543691 kcal/mol...
   Component angle differs by 107327.17565796629 kcal/mol...
   Component nb differs by 13.177888356206596 kcal/mol...
   Component torsion differs by 2845.4006870529265 kcal/mol...
Molecule 5468 has energy difference of 134003.42993152223 kcal/mol; out of tolerance.
   Component bond differs by 7765.460926184895 kcal/mol...
   Component angle differs by 121839.43018734481 kcal/mol...
   Component nb differs by 5.82499090404976 kcal/mol...
   Component torsion differs by 4404.363808896597 kcal/mol...
Molecule 5470 has energy difference of 92456.59133810134 kcal/mol; out of tolerance.
   Component bond differs by 4285.672837398241 kcal/mol...
   Component angle differs by 87506.52957855514 kcal/mol...
   Component nb differs by 6.30228627061114 kcal/mol...
   Component torsion differs by 670.6912084185715 kcal/mol...
Molecule 5474 has energy difference of 128843.23921950272 kcal/mol; out of tolerance.
   Component bond differs by 7163.119188940966 kcal/mol...
   Component angle differs by 118068.31922395212 kcal/mol...
   Component nb differs by 14.622849105191719 kcal/mol...
   Component torsion differs by 3626.4236557148497 kcal/mol...
Molecule 5475 has energy difference of 119659.51265948356 kcal/mol; out of tolerance.
   Component bond differs by 6846.101251214184 kcal/mol...
   Component angle differs by 107372.36113811686 kcal/mol...
   Component torsion differs by 5441.561185372434 kcal/mol...
Molecule 5478 has energy difference of 170502.0766935063 kcal/mol; out of tolerance.
   Component bond differs by 11650.930766282825 kcal/mol...
   Component angle differs by 153587.59697861545 kcal/mol...
   Component nb differs by 13.848827137713936 kcal/mol...
   Component torsion differs by 5277.397775745734 kcal/mol...
Molecule 5480 has energy difference of 45403.18877319306 kcal/mol; out of tolerance.
   Component bond differs by 3239.0153862402003 kcal/mol...
   Component angle differs by 41387.374585180216 kcal/mol...
   Component torsion differs by 776.7865501657542 kcal/mol...
Molecule 5481 has energy difference of 93952.2477030277 kcal/mol; out of tolerance.
   Component bond differs by 6380.006927170845 kcal/mol...
   Component angle differs by 86625.48083820232 kcal/mol...
   Component nb differs by 10.462308877911571 kcal/mol...
   Component torsion differs by 957.2222465324325 kcal/mol...
Molecule 5482 has energy difference of 205082.62244140272 kcal/mol; out of tolerance.
   Component bond differs by 12760.178110986992 kcal/mol...
   Component angle differs by 188987.09829018966 kcal/mol...
   Component nb differs by 15.500986880308893 kcal/mol...
   Component torsion differs by 3350.847027106395 kcal/mol...
Molecule 5485 has energy difference of 145431.27865066676 kcal/mol; out of tolerance.
   Component bond differs by 7672.19577651045 kcal/mol...
   Component angle differs by 136722.3323223083 kcal/mol...
   Component nb differs by 16.636101007681475 kcal/mol...
   Component torsion differs by 1053.3866528557407 kcal/mol...
Molecule 5488 has energy difference of 186994.94856683322 kcal/mol; out of tolerance.
   Component bond differs by 10460.403827724329 kcal/mol...
   Component angle differs by 173354.18719172225 kcal/mol...
   Component nb differs by 34.05555368695218 kcal/mol...
   Component torsion differs by 3214.4131010735864 kcal/mol...
Molecule 5489 has energy difference of 106005.04089003062 kcal/mol; out of tolerance.
   Component bond differs by 6222.713477848058 kcal/mol...
   Component angle differs by 99040.48909195326 kcal/mol...
   Component nb differs by 33.30904286976417 kcal/mol...
   Component torsion differs by 775.1473630990877 kcal/mol...
Molecule 5490 has energy difference of 121472.81399473056 kcal/mol; out of tolerance.
   Component bond differs by 8094.981975440945 kcal/mol...
   Component angle differs by 109683.66384737403 kcal/mol...
   Component nb differs by 10.489451525489368 kcal/mol...
   Component torsion differs by 3704.6576234410627 kcal/mol...
Molecule 5491 has energy difference of 64564.795697439724 kcal/mol; out of tolerance.
   Component bond differs by 4138.010323173026 kcal/mol...
   Component angle differs by 56837.69107896814 kcal/mol...
   Component torsion differs by 3588.240373439975 kcal/mol...
Molecule 5492 has energy difference of 162074.12203305078 kcal/mol; out of tolerance.
   Component bond differs by 9341.988638094022 kcal/mol...
   Component angle differs by 146400.54049119924 kcal/mol...
   Component nb differs by 19.16707941189753 kcal/mol...
   Component torsion differs by 6350.759983169427 kcal/mol...
Molecule 5498 has energy difference of 89270.76844693116 kcal/mol; out of tolerance.
   Component bond differs by 4444.616555837198 kcal/mol...
   Component angle differs by 83573.81590998574 kcal/mol...
   Component nb differs by 10.451855106167315 kcal/mol...
   Component torsion differs by 1262.7878362144056 kcal/mol...
Molecule 5499 has energy difference of 135245.6178965337 kcal/mol; out of tolerance.
   Component bond differs by 7523.739231748672 kcal/mol...
   Component angle differs by 122824.57560753575 kcal/mol...
   Component nb differs by 6.341211592322289 kcal/mol...
   Component torsion differs by 4903.644268841562 kcal/mol...
Molecule 5500 has energy difference of 183847.5317322743 kcal/mol; out of tolerance.
   Component bond differs by 12518.79736066495 kcal/mol...
   Component angle differs by 168534.39717524278 kcal/mol...
   Component nb differs by 110.94399192528341 kcal/mol...
   Component torsion differs by 2905.2811882918522 kcal/mol...
Molecule 5503 has energy difference of 194125.2554898259 kcal/mol; out of tolerance.
   Component bond differs by 12921.77274596006 kcal/mol...
   Component angle differs by 173877.5370286825 kcal/mol...
   Component nb differs by 26.989666913964932 kcal/mol...
   Component torsion differs by 7352.935382097327 kcal/mol...
Molecule 5504 has energy difference of 106450.61231379067 kcal/mol; out of tolerance.
   Component bond differs by 6208.901693855482 kcal/mol...
   Component angle differs by 97223.72073011416 kcal/mol...
   Component nb differs by 13.917541029213606 kcal/mol...
   Component torsion differs by 3031.9074308502177 kcal/mol...
Molecule 5507 has energy difference of 80848.39436802227 kcal/mol; out of tolerance.
   Component bond differs by 4409.327290704236 kcal/mol...
   Component angle differs by 74159.95056713496 kcal/mol...
   Component torsion differs by 2282.5836305821285 kcal/mol...
Molecule 5508 has energy difference of 124019.60430498593 kcal/mol; out of tolerance.
   Component bond differs by 7900.38016917824 kcal/mol...
   Component angle differs by 110934.65076499988 kcal/mol...
   Component nb differs by 9.508941357335283 kcal/mol...
   Component torsion differs by 5194.082312165165 kcal/mol...
Molecule 5511 has energy difference of 180096.151967327 kcal/mol; out of tolerance.
   Component bond differs by 11303.509784271417 kcal/mol...
   Component angle differs by 161799.36887970442 kcal/mol...
   Component nb differs by 11.477478334326578 kcal/mol...
   Component torsion differs by 7004.750781685517 kcal/mol...
Molecule 5512 has energy difference of 116019.22037393035 kcal/mol; out of tolerance.
   Component bond differs by 8914.939068104777 kcal/mol...
   Component angle differs by 105510.39918128913 kcal/mol...
   Component nb differs by 31.777962997045837 kcal/mol...
   Component torsion differs by 1625.6600875334793 kcal/mol...
Molecule 5513 has energy difference of 98130.54391729654 kcal/mol; out of tolerance.
   Component bond differs by 4300.437497581313 kcal/mol...
   Component angle differs by 93710.64162033924 kcal/mol...
   Component nb differs by 9.645965567009775 kcal/mol...
   Component torsion differs by 129.11076494301247 kcal/mol...
Molecule 5515 has energy difference of 200787.15675176916 kcal/mol; out of tolerance.
   Component bond differs by 12957.622044638161 kcal/mol...
   Component angle differs by 186612.77675666258 kcal/mol...
   Component nb differs by 563.1600463511093 kcal/mol...
   Component torsion differs by 1779.917996819552 kcal/mol...
Molecule 5517 has energy difference of 122402.83429905321 kcal/mol; out of tolerance.
   Component bond differs by 9158.73733780932 kcal/mol...
   Component angle differs by 105374.7134168592 kcal/mol...
   Component nb differs by 6.650604450082107 kcal/mol...
   Component torsion differs by 7876.0341488347485 kcal/mol...
Molecule 5518 has energy difference of 72860.28973940072 kcal/mol; out of tolerance.
   Component bond differs by 4240.609732220193 kcal/mol...
   Component angle differs by 67814.43451849675 kcal/mol...
   Component nb differs by 13.671173209092528 kcal/mol...
   Component torsion differs by 818.9166618928805 kcal/mol...
Molecule 5522 has energy difference of 122222.1610536521 kcal/mol; out of tolerance.
   Component bond differs by 7327.070043213927 kcal/mol...
   Component angle differs by 109465.33303704298 kcal/mol...
   Component nb differs by 7.1898440989549925 kcal/mol...
   Component torsion differs by 5436.947817494161 kcal/mol...
Molecule 5523 has energy difference of 135460.70823829304 kcal/mol; out of tolerance.
   Component bond differs by 8303.769255592544 kcal/mol...
   Component angle differs by 120639.54627026095 kcal/mol...
   Component nb differs by 14.062900844006249 kcal/mol...
   Component torsion differs by 6531.45561328355 kcal/mol...
Molecule 5525 has energy difference of 101034.53793641318 kcal/mol; out of tolerance.
   Component bond differs by 6304.428911108083 kcal/mol...
   Component angle differs by 92026.10500362827 kcal/mol...
   Component nb differs by 15.154242941333425 kcal/mol...
   Component torsion differs by 2719.1582646181478 kcal/mol...
Molecule 5527 has energy difference of 129072.8649901984 kcal/mol; out of tolerance.
   Component bond differs by 8317.73502300839 kcal/mol...
   Component angle differs by 113896.22862728471 kcal/mol...
   Component nb differs by 30.0386394806559 kcal/mol...
   Component torsion differs by 6888.9399793859675 kcal/mol...
Molecule 5529 has energy difference of 61383.82130252221 kcal/mol; out of tolerance.
   Component bond differs by 4259.109352234419 kcal/mol...
   Component angle differs by 56235.162635740875 kcal/mol...
   Component torsion differs by 889.2925504795323 kcal/mol...
Molecule 5533 has energy difference of 95748.39055357689 kcal/mol; out of tolerance.
   Component bond differs by 6865.440568544932 kcal/mol...
   Component angle differs by 87521.03810568598 kcal/mol...
   Component nb differs by 12.85627661399612 kcal/mol...
   Component torsion differs by 1374.7681559599746 kcal/mol...
Molecule 5534 has energy difference of 112854.22543199435 kcal/mol; out of tolerance.
   Component bond differs by 7714.629346409266 kcal/mol...
   Component angle differs by 102281.61186827095 kcal/mol...
   Component nb differs by 34.60164015726839 kcal/mol...
   Component torsion differs by 2892.5858574713957 kcal/mol...
Molecule 5535 has energy difference of 95064.26921906447 kcal/mol; out of tolerance.
   Component bond differs by 5599.655105698703 kcal/mol...
   Component angle differs by 86722.26822030617 kcal/mol...
   Component nb differs by 44.01050580740886 kcal/mol...
   Component torsion differs by 2786.3563988670194 kcal/mol...
Molecule 5540 has energy difference of 134240.14947006392 kcal/mol; out of tolerance.
   Component bond differs by 8083.818054733443 kcal/mol...
   Component angle differs by 120151.29325463287 kcal/mol...
   Component nb differs by 13.672034024220443 kcal/mol...
   Component torsion differs by 6018.710194721807 kcal/mol...
Molecule 5544 has energy difference of 93028.9291318886 kcal/mol; out of tolerance.
   Component bond differs by 4996.473185277629 kcal/mol...
   Component angle differs by 85012.41399267361 kcal/mol...
   Component torsion differs by 3022.291527760616 kcal/mol...
Molecule 5545 has energy difference of 111791.25423045365 kcal/mol; out of tolerance.
   Component bond differs by 6715.511257704802 kcal/mol...
   Component angle differs by 99275.11627663458 kcal/mol...
   Component nb differs by 52.22368695481174 kcal/mol...
   Component torsion differs by 5852.85038306909 kcal/mol...
Molecule 5546 has energy difference of 128673.6024755043 kcal/mol; out of tolerance.
   Component bond differs by 8704.430417804266 kcal/mol...
   Component angle differs by 114949.96973243954 kcal/mol...
   Component nb differs by 7.2277919790047145 kcal/mol...
   Component torsion differs by 5026.430117239541 kcal/mol...
Molecule 5547 has energy difference of 127033.79061863408 kcal/mol; out of tolerance.
   Component bond differs by 7108.437151376897 kcal/mol...
   Component angle differs by 116015.455631071 kcal/mol...
   Component nb differs by 6.994241448321582 kcal/mol...
   Component torsion differs by 3916.8920776345167 kcal/mol...
Molecule 5550 has energy difference of 82134.49318150716 kcal/mol; out of tolerance.
   Component bond differs by 5734.726867586205 kcal/mol...
   Component angle differs by 74898.0713365831 kcal/mol...
   Component nb differs by 16.0249934768944 kcal/mol...
   Component torsion differs by 1517.7199708147425 kcal/mol...
Molecule 5551 has energy difference of 117973.82290576492 kcal/mol; out of tolerance.
   Component bond differs by 6804.834779736704 kcal/mol...
   Component angle differs by 108176.08698680662 kcal/mol...
   Component torsion differs by 2995.3279143413665 kcal/mol...
Molecule 5552 has energy difference of 104479.91205625622 kcal/mol; out of tolerance.
   Component bond differs by 6493.6480958677685 kcal/mol...
   Component angle differs by 93343.78076878107 kcal/mol...
   Component torsion differs by 4643.446440294858 kcal/mol...
Molecule 5553 has energy difference of 71210.9960453095 kcal/mol; out of tolerance.
   Component bond differs by 4496.263854419219 kcal/mol...
   Component angle differs by 61957.84149860374 kcal/mol...
   Component nb differs by 36.557374744352806 kcal/mol...
   Component torsion differs by 4793.448067030904 kcal/mol...
Molecule 5555 has energy difference of 92510.22278123084 kcal/mol; out of tolerance.
   Component bond differs by 6526.229054270959 kcal/mol...
   Component angle differs by 81329.57543907523 kcal/mol...
   Component nb differs by 6.02806491162396 kcal/mol...
   Component torsion differs by 4660.44635279627 kcal/mol...
Molecule 5556 has energy difference of 179201.65251020974 kcal/mol; out of tolerance.
   Component bond differs by 11338.124610834171 kcal/mol...
   Component angle differs by 162469.41078207555 kcal/mol...
   Component nb differs by 23.810585330704857 kcal/mol...
   Component torsion differs by 5417.927702630731 kcal/mol...
Molecule 5558 has energy difference of 125109.48085782169 kcal/mol; out of tolerance.
   Component bond differs by 8542.135968391438 kcal/mol...
   Component angle differs by 112134.99104838031 kcal/mol...
   Component nb differs by 22.945941251356324 kcal/mol...
   Component torsion differs by 4455.299782301321 kcal/mol...
Molecule 5559 has energy difference of 127241.85346994194 kcal/mol; out of tolerance.
   Component bond differs by 8099.807783067561 kcal/mol...
   Component angle differs by 114503.10541052575 kcal/mol...
   Component nb differs by 9.411080435787914 kcal/mol...
   Component torsion differs by 4648.351356784405 kcal/mol...
Molecule 5562 has energy difference of 130923.86057610414 kcal/mol; out of tolerance.
   Component bond differs by 8058.694988817683 kcal/mol...
   Component angle differs by 117320.79576470245 kcal/mol...
   Component nb differs by 27.518297155170934 kcal/mol...
   Component torsion differs by 5571.888119739181 kcal/mol...
Molecule 5563 has energy difference of 65040.409952598144 kcal/mol; out of tolerance.
   Component bond differs by 5454.922741828497 kcal/mol...
   Component angle differs by 57419.20803059602 kcal/mol...
   Component torsion differs by 2166.044990456689 kcal/mol...
Molecule 5564 has energy difference of 145489.5218551356 kcal/mol; out of tolerance.
   Component bond differs by 11555.490857032735 kcal/mol...
   Component angle differs by 131421.3762708453 kcal/mol...
   Component nb differs by 74.58296788890975 kcal/mol...
   Component torsion differs by 2587.2376951464653 kcal/mol...
Molecule 5566 has energy difference of 94959.32545452697 kcal/mol; out of tolerance.
   Component bond differs by 4307.106535309737 kcal/mol...
   Component angle differs by 87635.84520261755 kcal/mol...
   Component nb differs by 19.279201157977354 kcal/mol...
   Component torsion differs by 3035.6529177576676 kcal/mol...
Molecule 5568 has energy difference of 92506.86972367151 kcal/mol; out of tolerance.
   Component bond differs by 6066.260311110988 kcal/mol...
   Component angle differs by 85290.26111582489 kcal/mol...
   Component torsion differs by 1152.909612409684 kcal/mol...
Molecule 5570 has energy difference of 147993.73598558793 kcal/mol; out of tolerance.
   Component bond differs by 7902.316398733216 kcal/mol...
   Component angle differs by 135683.4596390577 kcal/mol...
   Component nb differs by 7.435544280631765 kcal/mol...
   Component torsion differs by 4415.395492077675 kcal/mol...
Molecule 5571 has energy difference of 206472.21905431076 kcal/mol; out of tolerance.
   Component bond differs by 12104.72458886778 kcal/mol...
   Component angle differs by 191872.60874024802 kcal/mol...
   Component nb differs by 26.221304986140726 kcal/mol...
   Component torsion differs by 2521.107030181119 kcal/mol...
Molecule 5572 has energy difference of 93608.56756175781 kcal/mol; out of tolerance.
   Component bond differs by 5998.686654813931 kcal/mol...
   Component angle differs by 85746.51650452871 kcal/mol...
   Component nb differs by 8.460044159729359 kcal/mol...
   Component torsion differs by 1871.8244465748974 kcal/mol...
Molecule 5573 has energy difference of 118484.9882618655 kcal/mol; out of tolerance.
   Component bond differs by 7494.200961747215 kcal/mol...
   Component angle differs by 105190.6812486427 kcal/mol...
   Component nb differs by 4.343850705164165 kcal/mol...
   Component torsion differs by 5804.449902180736 kcal/mol...
Molecule 5578 has energy difference of 101423.8989076035 kcal/mol; out of tolerance.
   Component bond differs by 7051.768971816184 kcal/mol...
   Component angle differs by 89496.82122739553 kcal/mol...
   Component nb differs by 10.15763700736835 kcal/mol...
   Component torsion differs by 4885.466345399151 kcal/mol...
Molecule 5579 has energy difference of 182669.87024483312 kcal/mol; out of tolerance.
   Component bond differs by 11333.49212656583 kcal/mol...
   Component angle differs by 167271.53047117157 kcal/mol...
   Component nb differs by 41.850940376958725 kcal/mol...
   Component torsion differs by 4106.6985874726815 kcal/mol...
Molecule 5582 has energy difference of 47920.4680642019 kcal/mol; out of tolerance.
   Component bond differs by 4176.93654574287 kcal/mol...
   Component angle differs by 41380.33396844419 kcal/mol...
   Component torsion differs by 2363.3433445346336 kcal/mol...
Molecule 5584 has energy difference of 125649.51381044337 kcal/mol; out of tolerance.
   Component bond differs by 7992.162153955494 kcal/mol...
   Component angle differs by 111342.30620261974 kcal/mol...
   Component nb differs by 27.644956737887824 kcal/mol...
   Component torsion differs by 6342.69041060602 kcal/mol...
Molecule 5585 has energy difference of 95049.56943249003 kcal/mol; out of tolerance.
   Component bond differs by 5936.101576033635 kcal/mol...
   Component angle differs by 85764.82171612346 kcal/mol...
   Component nb differs by 5.7150240667508 kcal/mol...
   Component torsion differs by 3354.361164399677 kcal/mol...
Molecule 5587 has energy difference of 118661.1009558454 kcal/mol; out of tolerance.
   Component bond differs by 8418.726733108131 kcal/mol...
   Component angle differs by 104777.51914786204 kcal/mol...
   Component nb differs by 18.35012938512209 kcal/mol...
   Component torsion differs by 5483.205204260357 kcal/mol...
Molecule 5588 has energy difference of 94523.46317452173 kcal/mol; out of tolerance.
   Component bond differs by 7892.062549598814 kcal/mol...
   Component angle differs by 82339.02173563415 kcal/mol...
   Component torsion differs by 4295.711879661821 kcal/mol...
Molecule 5591 has energy difference of 155188.51983530383 kcal/mol; out of tolerance.
   Component bond differs by 8740.988167100724 kcal/mol...
   Component angle differs by 138208.83264900523 kcal/mol...
   Component nb differs by 45.27420950577 kcal/mol...
   Component torsion differs by 8283.973228703628 kcal/mol...
Molecule 5595 has energy difference of 78496.83928602519 kcal/mol; out of tolerance.
   Component bond differs by 6290.833295861556 kcal/mol...
   Component angle differs by 70668.9804721726 kcal/mol...
   Component nb differs by 10.978417718813338 kcal/mol...
   Component torsion differs by 1548.0039357098592 kcal/mol...
Molecule 5596 has energy difference of 107596.09593305158 kcal/mol; out of tolerance.
   Component bond differs by 5657.555866447785 kcal/mol...
   Component angle differs by 99573.0569972283 kcal/mol...
   Component nb differs by 34.461857796149204 kcal/mol...
   Component torsion differs by 2399.9449271716476 kcal/mol...
Molecule 5599 has energy difference of 113016.10271200216 kcal/mol; out of tolerance.
   Component bond differs by 7267.012364135405 kcal/mol...
   Component angle differs by 103062.62555233671 kcal/mol...
   Component nb differs by 12.330056289480211 kcal/mol...
   Component torsion differs by 2698.794851819514 kcal/mol...
Molecule 5601 has energy difference of 120683.26270623915 kcal/mol; out of tolerance.
   Component bond differs by 5522.26004533286 kcal/mol...
   Component angle differs by 111092.74662750044 kcal/mol...
   Component nb differs by 12.406225876839402 kcal/mol...
   Component torsion differs by 4080.6622592826834 kcal/mol...
Molecule 5602 has energy difference of 66025.97777352175 kcal/mol; out of tolerance.
   Component bond differs by 4362.023714333843 kcal/mol...
   Component angle differs by 60164.44653020706 kcal/mol...
   Component nb differs by 5.5872836277528535 kcal/mol...
   Component torsion differs by 1505.0948126086068 kcal/mol...
Molecule 5605 has energy difference of 87499.68174074256 kcal/mol; out of tolerance.
   Component bond differs by 4377.888570167593 kcal/mol...
   Component angle differs by 78520.94018127951 kcal/mol...
   Component nb differs by 15.006704056390674 kcal/mol...
   Component torsion differs by 4615.859693351834 kcal/mol...
Molecule 5607 has energy difference of 113544.68644755498 kcal/mol; out of tolerance.
   Component bond differs by 7764.705123095687 kcal/mol...
   Component angle differs by 103626.70474801896 kcal/mol...
   Component nb differs by 41.18512935256401 kcal/mol...
   Component torsion differs by 2194.4617057928795 kcal/mol...
Molecule 5610 has energy difference of 91719.86612084444 kcal/mol; out of tolerance.
   Component bond differs by 6321.762870534901 kcal/mol...
   Component angle differs by 83166.86592394402 kcal/mol...
   Component nb differs by 8.414929464406752 kcal/mol...
   Component torsion differs by 2239.6522558299366 kcal/mol...
Molecule 5613 has energy difference of 130698.55819659668 kcal/mol; out of tolerance.
   Component bond differs by 7783.549245240134 kcal/mol...
   Component angle differs by 119386.59098252359 kcal/mol...
   Component torsion differs by 3530.4618483099625 kcal/mol...
Molecule 5619 has energy difference of 110750.65525446355 kcal/mol; out of tolerance.
   Component bond differs by 6658.577344978309 kcal/mol...
   Component angle differs by 101798.70804330155 kcal/mol...
   Component nb differs by 11.350731286796996 kcal/mol...
   Component torsion differs by 2304.720597470478 kcal/mol...
Molecule 5621 has energy difference of 152157.94346717148 kcal/mol; out of tolerance.
   Component bond differs by 9791.957719452228 kcal/mol...
   Component angle differs by 140377.27271369274 kcal/mol...
   Component nb differs by 23.1232075957428 kcal/mol...
   Component torsion differs by 2011.8362416222913 kcal/mol...
Molecule 5623 has energy difference of 127047.92034283123 kcal/mol; out of tolerance.
   Component bond differs by 8468.249116313493 kcal/mol...
   Component angle differs by 115245.5423043742 kcal/mol...
   Component nb differs by 30.86725370347522 kcal/mol...
   Component torsion differs by 3364.9961758470063 kcal/mol...
Molecule 5625 has energy difference of 94426.64286603319 kcal/mol; out of tolerance.
   Component bond differs by 4274.917614091212 kcal/mol...
   Component angle differs by 89270.83743831719 kcal/mol...
   Component nb differs by 5.6864255445961955 kcal/mol...
   Component torsion differs by 886.5742391693976 kcal/mol...
Molecule 5627 has energy difference of 179977.98613845147 kcal/mol; out of tolerance.
   Component bond differs by 11388.62542272738 kcal/mol...
   Component angle differs by 164640.59537316498 kcal/mol...
   Component nb differs by 26.69739319261245 kcal/mol...
   Component torsion differs by 3975.462735751739 kcal/mol...
Molecule 5628 has energy difference of 124183.55083499974 kcal/mol; out of tolerance.
   Component bond differs by 5837.960510741351 kcal/mol...
   Component angle differs by 116757.69048436012 kcal/mol...
   Component nb differs by 14.643696971135578 kcal/mol...
   Component torsion differs by 1602.5435368693934 kcal/mol...
Molecule 5629 has energy difference of 132415.9415631862 kcal/mol; out of tolerance.
   Component bond differs by 8621.085192756314 kcal/mol...
   Component angle differs by 117665.11110209009 kcal/mol...
   Component torsion differs by 6133.191198648565 kcal/mol...
Molecule 5631 has energy difference of 135996.28346035347 kcal/mol; out of tolerance.
   Component bond differs by 9156.669637843524 kcal/mol...
   Component angle differs by 123877.93081586194 kcal/mol...
   Component nb differs by 29.754873910029886 kcal/mol...
   Component torsion differs by 2991.4378805580177 kcal/mol...
Molecule 5632 has energy difference of 87725.18101517235 kcal/mol; out of tolerance.
   Component bond differs by 5551.330656909207 kcal/mol...
   Component angle differs by 79836.03745499745 kcal/mol...
   Component nb differs by 5.655702257692448 kcal/mol...
   Component torsion differs by 2343.468605523393 kcal/mol...
Molecule 5634 has energy difference of 132154.21326234858 kcal/mol; out of tolerance.
   Component bond differs by 6309.570160409706 kcal/mol...
   Component angle differs by 124279.62971945477 kcal/mol...
   Component nb differs by 21.438420336913282 kcal/mol...
   Component torsion differs by 1586.4518028209968 kcal/mol...
Molecule 5635 has energy difference of 72268.21350943042 kcal/mol; out of tolerance.
   Component bond differs by 4664.310311099473 kcal/mol...
   Component angle differs by 62811.8625410512 kcal/mol...
   Component nb differs by 5.880267760421487 kcal/mol...
   Component torsion differs by 4797.9209250401755 kcal/mol...
Molecule 5636 has energy difference of 117519.92611594596 kcal/mol; out of tolerance.
   Component bond differs by 8345.793678717635 kcal/mol...
   Component angle differs by 103928.49644450667 kcal/mol...
   Component nb differs by 26.28539911965652 kcal/mol...
   Component torsion differs by 5271.921391841321 kcal/mol...
Molecule 5637 has energy difference of 109933.52081027291 kcal/mol; out of tolerance.
   Component bond differs by 7005.007922099396 kcal/mol...
   Component angle differs by 98749.5204596367 kcal/mol...
   Component nb differs by 8.976821840189826 kcal/mol...
   Component torsion differs by 4187.969250377003 kcal/mol...
Molecule 5638 has energy difference of 131435.16672234444 kcal/mol; out of tolerance.
   Component bond differs by 8038.672178056784 kcal/mol...
   Component angle differs by 120415.39076281879 kcal/mol...
   Component nb differs by 15.29529875025761 kcal/mol...
   Component torsion differs by 2996.39908021909 kcal/mol...
Molecule 5639 has energy difference of 101159.11661991746 kcal/mol; out of tolerance.
   Component bond differs by 7592.886947532715 kcal/mol...
   Component angle differs by 86428.86057038755 kcal/mol...
   Component nb differs by 6.0033677621254045 kcal/mol...
   Component torsion differs by 7143.372469759325 kcal/mol...
Molecule 5641 has energy difference of 138688.4499482815 kcal/mol; out of tolerance.
   Component bond differs by 7863.200142075804 kcal/mol...
   Component angle differs by 126334.68130323554 kcal/mol...
   Component nb differs by 40.542890545878684 kcal/mol...
   Component torsion differs by 4531.111393516005 kcal/mol...
Molecule 5643 has energy difference of 105133.25469956885 kcal/mol; out of tolerance.
   Component bond differs by 5717.176039199365 kcal/mol...
   Component angle differs by 96984.54924681548 kcal/mol...
   Component torsion differs by 2432.701233845148 kcal/mol...
Molecule 5647 has energy difference of 175823.07279102522 kcal/mol; out of tolerance.
   Component bond differs by 9675.889200648948 kcal/mol...
   Component angle differs by 158468.78135923395 kcal/mol...
   Component nb differs by 15.418901323157558 kcal/mol...
   Component torsion differs by 7693.821132465465 kcal/mol...
Molecule 5648 has energy difference of 183630.83836796298 kcal/mol; out of tolerance.
   Component bond differs by 9566.08438916499 kcal/mol...
   Component angle differs by 173750.0376997031 kcal/mol...
   Component nb differs by 35.90449132707296 kcal/mol...
   Component torsion differs by 350.6207704219708 kcal/mol...
Molecule 5650 has energy difference of 162499.4631263226 kcal/mol; out of tolerance.
   Component bond differs by 8470.934664427929 kcal/mol...
   Component angle differs by 150409.98945790465 kcal/mol...
   Component nb differs by 20.199024638909798 kcal/mol...
   Component torsion differs by 3638.738028628942 kcal/mol...
Molecule 5652 has energy difference of 71923.70626542335 kcal/mol; out of tolerance.
   Component bond differs by 3903.172247652472 kcal/mol...
   Component angle differs by 62231.0259807678 kcal/mol...
   Component torsion differs by 5787.959845603768 kcal/mol...
Molecule 5654 has energy difference of 124606.94530549434 kcal/mol; out of tolerance.
   Component bond differs by 7161.244882061878 kcal/mol...
   Component angle differs by 113360.0480896447 kcal/mol...
   Component torsion differs by 4086.916964308517 kcal/mol...
Molecule 5655 has energy difference of 123161.76140848988 kcal/mol; out of tolerance.
   Component bond differs by 6529.363665091815 kcal/mol...
   Component angle differs by 114516.9891791951 kcal/mol...
   Component nb differs by 40.678928815759306 kcal/mol...
   Component torsion differs by 2156.0874930187388 kcal/mol...
Molecule 5658 has energy difference of 153864.8338985083 kcal/mol; out of tolerance.
   Component bond differs by 8749.250783938578 kcal/mol...
   Component angle differs by 138112.90594263503 kcal/mol...
   Component nb differs by 18.932480098890046 kcal/mol...
   Component torsion differs by 7021.6096520335705 kcal/mol...
Molecule 5659 has energy difference of 49744.1528303155 kcal/mol; out of tolerance.
   Component bond differs by 3109.2330444962586 kcal/mol...
   Component angle differs by 42234.1181012061 kcal/mol...
   Component torsion differs by 4399.952422465019 kcal/mol...
Molecule 5662 has energy difference of 71195.82829844375 kcal/mol; out of tolerance.
   Component bond differs by 3289.1093468089853 kcal/mol...
   Component angle differs by 65592.65500041682 kcal/mol...
   Component torsion differs by 2317.853511880074 kcal/mol...
Molecule 5665 has energy difference of 57042.68284838088 kcal/mol; out of tolerance.
   Component bond differs by 3718.4994612406904 kcal/mol...
   Component angle differs by 52173.32555492663 kcal/mol...
   Component torsion differs by 1151.2486305137077 kcal/mol...
Molecule 5666 has energy difference of 186029.7698022228 kcal/mol; out of tolerance.
   Component bond differs by 9891.045441833829 kcal/mol...
   Component angle differs by 175928.64412813756 kcal/mol...
   Component nb differs by 47.04624676174512 kcal/mol...
   Component torsion differs by 257.12647901317473 kcal/mol...
Molecule 5671 has energy difference of 151940.66539744393 kcal/mol; out of tolerance.
   Component bond differs by 9498.825902338152 kcal/mol...
   Component angle differs by 141487.2685986658 kcal/mol...
   Component nb differs by 16.60815434751887 kcal/mol...
   Component torsion differs by 971.1790507874729 kcal/mol...
Molecule 5675 has energy difference of 95393.33423831032 kcal/mol; out of tolerance.
   Component bond differs by 6219.659924529883 kcal/mol...
   Component angle differs by 84794.6932185038 kcal/mol...
   Component nb differs by 6.075765591260495 kcal/mol...
   Component torsion differs by 4385.05686086789 kcal/mol...
Molecule 5678 has energy difference of 92312.92857343468 kcal/mol; out of tolerance.
   Component bond differs by 6873.482686093372 kcal/mol...
   Component angle differs by 83189.84509135316 kcal/mol...
   Component nb differs by 7.757802568058201 kcal/mol...
   Component torsion differs by 2257.3585985561913 kcal/mol...
Molecule 5680 has energy difference of 130814.46034037448 kcal/mol; out of tolerance.
   Component bond differs by 7034.633080386275 kcal/mol...
   Component angle differs by 122004.7792469545 kcal/mol...
   Component nb differs by 11.305994881454057 kcal/mol...
   Component torsion differs by 1786.354007915162 kcal/mol...
Molecule 5681 has energy difference of 130301.79756584052 kcal/mol; out of tolerance.
   Component bond differs by 7924.787613831048 kcal/mol...
   Component angle differs by 117500.14480842369 kcal/mol...
   Component nb differs by 9.17403302977851 kcal/mol...
   Component torsion differs by 4886.039176615578 kcal/mol...
Molecule 5682 has energy difference of 119735.16887475863 kcal/mol; out of tolerance.
   Component bond differs by 6837.53814839278 kcal/mol...
   Component angle differs by 106267.61504436267 kcal/mol...
   Component nb differs by 11.965556553777823 kcal/mol...
   Component torsion differs by 6641.981238556961 kcal/mol...
Molecule 5683 has energy difference of 79437.66504430523 kcal/mol; out of tolerance.
   Component bond differs by 4685.621275633996 kcal/mol...
   Component angle differs by 71851.15227385594 kcal/mol...
   Component nb differs by 21.003431557910144 kcal/mol...
   Component torsion differs by 2921.894926373201 kcal/mol...
Molecule 5688 has energy difference of 38794.27834460593 kcal/mol; out of tolerance.
   Component bond differs by 3258.957015978148 kcal/mol...
   Component angle differs by 32942.76176985731 kcal/mol...
   Component nb differs by 7.3875876268765985 kcal/mol...
   Component torsion differs by 2599.9471463973414 kcal/mol...
Molecule 5689 has energy difference of 111204.38342417986 kcal/mol; out of tolerance.
   Component bond differs by 7836.897896075636 kcal/mol...
   Component angle differs by 98254.74870062192 kcal/mol...
   Component nb differs by 94.03443509528591 kcal/mol...
   Component torsion differs by 5206.771262577608 kcal/mol...
Molecule 5690 has energy difference of 198761.76116223945 kcal/mol; out of tolerance.
   Component bond differs by 14746.364044106209 kcal/mol...
   Component angle differs by 182942.1906054299 kcal/mol...
   Component nb differs by 76.9231369466277 kcal/mol...
   Component torsion differs by 1150.129649649944 kcal/mol...
Molecule 5693 has energy difference of 72122.11142906775 kcal/mol; out of tolerance.
   Component bond differs by 4620.8772772686925 kcal/mol...
   Component angle differs by 65176.399985980184 kcal/mol...
   Component nb differs by 6.160284535607094 kcal/mol...
   Component torsion differs by 2330.9944503544766 kcal/mol...
Molecule 5697 has energy difference of 186852.10212759697 kcal/mol; out of tolerance.
   Component bond differs by 12108.377558821074 kcal/mol...
   Component angle differs by 172103.97893694093 kcal/mol...
   Component nb differs by 87.67030892799667 kcal/mol...
   Component torsion differs by 2727.415940762967 kcal/mol...
Molecule 5699 has energy difference of 118261.27662611548 kcal/mol; out of tolerance.
   Component bond differs by 5567.825748869529 kcal/mol...
   Component angle differs by 109463.73978520064 kcal/mol...
   Component nb differs by 9.19627480002664 kcal/mol...
   Component torsion differs by 3238.907366845348 kcal/mol...
Molecule 5701 has energy difference of 99221.02073891158 kcal/mol; out of tolerance.
   Component bond differs by 6172.691443296227 kcal/mol...
   Component angle differs by 90979.10401721367 kcal/mol...
   Component nb differs by 11.215191769871653 kcal/mol...
   Component torsion differs by 2080.4404701715785 kcal/mol...
Molecule 5703 has energy difference of 124009.8284361912 kcal/mol; out of tolerance.
   Component bond differs by 7132.42509535315 kcal/mol...
   Component angle differs by 109720.5554680296 kcal/mol...
   Component nb differs by 31.117623379551468 kcal/mol...
   Component torsion differs by 7187.965496187991 kcal/mol...
Molecule 5709 has energy difference of 125736.42686725942 kcal/mol; out of tolerance.
   Component bond differs by 6399.561744004785 kcal/mol...
   Component angle differs by 117718.52564877982 kcal/mol...
   Component nb differs by 9.272173216159965 kcal/mol...
   Component torsion differs by 1627.611647690975 kcal/mol...
Molecule 5712 has energy difference of 160024.93046599624 kcal/mol; out of tolerance.
   Component bond differs by 10195.413050113575 kcal/mol...
   Component angle differs by 144950.1955823992 kcal/mol...
   Component nb differs by 32.494930307840846 kcal/mol...
   Component torsion differs by 4911.816763791278 kcal/mol...
Molecule 5714 has energy difference of 60295.024178123254 kcal/mol; out of tolerance.
   Component bond differs by 4045.1779973053176 kcal/mol...
   Component angle differs by 52470.76502928606 kcal/mol...
   Component torsion differs by 3782.8160176067317 kcal/mol...
Molecule 5715 has energy difference of 81273.28523591105 kcal/mol; out of tolerance.
   Component bond differs by 4986.676541657525 kcal/mol...
   Component angle differs by 74682.23773801794 kcal/mol...
   Component nb differs by 15.232591782332856 kcal/mol...
   Component torsion differs by 1619.6035480179285 kcal/mol...
Molecule 5716 has energy difference of 130428.23002158756 kcal/mol; out of tolerance.
   Component bond differs by 8605.713356093987 kcal/mol...
   Component angle differs by 115472.33551865684 kcal/mol...
   Component nb differs by 9.09685944427356 kcal/mol...
   Component torsion differs by 6359.278006281008 kcal/mol...
Molecule 5718 has energy difference of 108066.8456624838 kcal/mol; out of tolerance.
   Component bond differs by 6688.890473337157 kcal/mol...
   Component angle differs by 96793.99009223167 kcal/mol...
   Component nb differs by 36.695776667766054 kcal/mol...
   Component torsion differs by 4620.660873582751 kcal/mol...
Molecule 5719 has energy difference of 97332.1714198286 kcal/mol; out of tolerance.
   Component bond differs by 7178.921006895428 kcal/mol...
   Component angle differs by 86962.24043287984 kcal/mol...
   Component nb differs by 12.963441531984234 kcal/mol...
   Component torsion differs by 3203.9734215853073 kcal/mol...
Molecule 5720 has energy difference of 187108.0144591487 kcal/mol; out of tolerance.
   Component bond differs by 10667.166618998912 kcal/mol...
   Component angle differs by 170199.4051713333 kcal/mol...
   Component nb differs by 116.1917870590643 kcal/mol...
   Component torsion differs by 6357.634455875563 kcal/mol...
Molecule 5721 has energy difference of 121652.00754422539 kcal/mol; out of tolerance.
   Component bond differs by 5557.819884134523 kcal/mol...
   Component angle differs by 112068.78807393793 kcal/mol...
   Component nb differs by 18.06298465088148 kcal/mol...
   Component torsion differs by 4043.4625708038143 kcal/mol...
Molecule 5723 has energy difference of 99134.62228223526 kcal/mol; out of tolerance.
   Component bond differs by 5464.383196539733 kcal/mol...
   Component angle differs by 90997.7012824158 kcal/mol...
   Component nb differs by 8.927181263803153 kcal/mol...
   Component torsion differs by 2681.4649845435083 kcal/mol...
Molecule 5725 has energy difference of 81947.99777729827 kcal/mol; out of tolerance.
   Component bond differs by 4964.286170277809 kcal/mol...
   Component angle differs by 74565.76942653177 kcal/mol...
   Component nb differs by 10.666426441079468 kcal/mol...
   Component torsion differs by 2428.6086069297626 kcal/mol...
Molecule 5729 has energy difference of 112913.39224927324 kcal/mol; out of tolerance.
   Component bond differs by 9283.915158318954 kcal/mol...
   Component angle differs by 96442.93582940425 kcal/mol...
   Component nb differs by 13.479540610472394 kcal/mol...
   Component torsion differs by 7200.0208021604885 kcal/mol...
Molecule 5730 has energy difference of 90880.25752539416 kcal/mol; out of tolerance.
   Component bond differs by 5898.874154676696 kcal/mol...
   Component angle differs by 81784.35073089664 kcal/mol...
   Component nb differs by 11.58844072537411 kcal/mol...
   Component torsion differs by 3208.621080546216 kcal/mol...
Molecule 5731 has energy difference of 110308.73518378109 kcal/mol; out of tolerance.
   Component bond differs by 5769.013915773559 kcal/mol...
   Component angle differs by 102269.37344365274 kcal/mol...
   Component nb differs by 11.65705997795816 kcal/mol...
   Component torsion differs by 2282.004884332733 kcal/mol...
Molecule 5732 has energy difference of 64840.71933471186 kcal/mol; out of tolerance.
   Component bond differs by 3303.739706544669 kcal/mol...
   Component angle differs by 59681.76610538594 kcal/mol...
   Component torsion differs by 1854.3474024529212 kcal/mol...
Molecule 5733 has energy difference of 156473.23782674488 kcal/mol; out of tolerance.
   Component bond differs by 9424.886926135756 kcal/mol...
   Component angle differs by 140101.11029354838 kcal/mol...
   Component torsion differs by 6951.016390625248 kcal/mol...
Molecule 5735 has energy difference of 121903.16295295334 kcal/mol; out of tolerance.
   Component bond differs by 8132.791854576904 kcal/mol...
   Component angle differs by 107154.90638036247 kcal/mol...
   Component nb differs by 9.336967251659043 kcal/mol...
   Component torsion differs by 6624.801685265627 kcal/mol...
Molecule 5737 has energy difference of 134003.79596446382 kcal/mol; out of tolerance.
   Component bond differs by 7789.3221855427255 kcal/mol...
   Component angle differs by 123111.50782484142 kcal/mol...
   Component nb differs by 63.979325579705645 kcal/mol...
   Component torsion differs by 3166.9452796593832 kcal/mol...
Molecule 5738 has energy difference of 85764.85686230293 kcal/mol; out of tolerance.
   Component bond differs by 6289.086824550415 kcal/mol...
   Component angle differs by 74710.13047176624 kcal/mol...
   Component torsion differs by 4765.164241870128 kcal/mol...
Molecule 5741 has energy difference of 119797.33578306643 kcal/mol; out of tolerance.
   Component bond differs by 7492.472202811827 kcal/mol...
   Component angle differs by 108083.5909051431 kcal/mol...
   Component nb differs by 18.504482894231902 kcal/mol...
   Component torsion differs by 4239.77715800574 kcal/mol...
Molecule 5742 has energy difference of 91942.92916754949 kcal/mol; out of tolerance.
   Component bond differs by 4369.039740905083 kcal/mol...
   Component angle differs by 84603.71453419427 kcal/mol...
   Component torsion differs by 2973.076924971284 kcal/mol...
Molecule 5745 has energy difference of 95103.86834966185 kcal/mol; out of tolerance.
   Component bond differs by 5593.791671904763 kcal/mol...
   Component angle differs by 85702.68861709088 kcal/mol...
   Component nb differs by 6.198343300004515 kcal/mol...
   Component torsion differs by 3813.5864039662056 kcal/mol...
Molecule 5748 has energy difference of 117634.46597954583 kcal/mol; out of tolerance.
   Component bond differs by 7211.005597346934 kcal/mol...
   Component angle differs by 106741.923938526 kcal/mol...
   Component torsion differs by 3682.758435654223 kcal/mol...
Molecule 5749 has energy difference of 145924.79873674718 kcal/mol; out of tolerance.
   Component bond differs by 10307.8963848875 kcal/mol...
   Component angle differs by 134118.34163832953 kcal/mol...
   Component nb differs by 6.747828205910388 kcal/mol...
   Component torsion differs by 1505.308541736091 kcal/mol...
Molecule 5752 has energy difference of 83291.9762132136 kcal/mol; out of tolerance.
   Component bond differs by 4245.632860357884 kcal/mol...
   Component angle differs by 75066.46402661501 kcal/mol...
   Component torsion differs by 3983.5228920954796 kcal/mol...
Molecule 5753 has energy difference of 64834.916073297674 kcal/mol; out of tolerance.
   Component bond differs by 6370.319692544143 kcal/mol...
   Component angle differs by 55493.92941022295 kcal/mol...
   Component nb differs by 63.10692194047457 kcal/mol...
   Component torsion differs by 3033.7738924710648 kcal/mol...
Molecule 5754 has energy difference of 128827.09338835093 kcal/mol; out of tolerance.
   Component bond differs by 7827.962699836207 kcal/mol...
   Component angle differs by 116089.553664428 kcal/mol...
   Component torsion differs by 4907.558808148303 kcal/mol...
Molecule 5755 has energy difference of 68322.38240477833 kcal/mol; out of tolerance.
   Component bond differs by 4504.978328454573 kcal/mol...
   Component angle differs by 59024.68718966667 kcal/mol...
   Component nb differs by 7.168401290873381 kcal/mol...
   Component torsion differs by 4799.885287947959 kcal/mol...
Molecule 5756 has energy difference of 48639.08112668037 kcal/mol; out of tolerance.
   Component bond differs by 3574.5236543755905 kcal/mol...
   Component angle differs by 44328.9918263207 kcal/mol...
   Component torsion differs by 738.9829489198249 kcal/mol...
Molecule 5759 has energy difference of 55391.77851402823 kcal/mol; out of tolerance.
   Component bond differs by 3891.3216056792726 kcal/mol...
   Component angle differs by 49953.58605319807 kcal/mol...
   Component torsion differs by 1548.973635385991 kcal/mol...
Molecule 5761 has energy difference of 75345.85019771784 kcal/mol; out of tolerance.
   Component bond differs by 4581.646852793598 kcal/mol...
   Component angle differs by 70355.938896009 kcal/mol...
   Component nb differs by 9.016565810514754 kcal/mol...
   Component torsion differs by 417.2810147257367 kcal/mol...
Molecule 5766 has energy difference of 84163.67540564727 kcal/mol; out of tolerance.
   Component bond differs by 4959.624844051378 kcal/mol...
   Component angle differs by 77935.9323807711 kcal/mol...
   Component nb differs by 7.285098744981142 kcal/mol...
   Component torsion differs by 1275.4032795697738 kcal/mol...
Molecule 5767 has energy difference of 126434.74462708285 kcal/mol; out of tolerance.
   Component bond differs by 7110.364770519781 kcal/mol...
   Component angle differs by 113435.29322355225 kcal/mol...
   Component nb differs by 9.120736762763148 kcal/mol...
   Component torsion differs by 5898.2073697736 kcal/mol...
Molecule 5768 has energy difference of 146254.34834172958 kcal/mol; out of tolerance.
   Component bond differs by 8008.50513920905 kcal/mol...
   Component angle differs by 135989.84711258468 kcal/mol...
   Component nb differs by 28.62022907628709 kcal/mol...
   Component torsion differs by 2284.6163190121138 kcal/mol...
Molecule 5770 has energy difference of 114171.28948152659 kcal/mol; out of tolerance.
   Component bond differs by 8116.516664083302 kcal/mol...
   Component angle differs by 103165.58825803288 kcal/mol...
   Component nb differs by 22.511817902085195 kcal/mol...
   Component torsion differs by 2911.6963773125003 kcal/mol...
Molecule 5772 has energy difference of 26582.984629623097 kcal/mol; out of tolerance.
   Component bond differs by 2102.749787260495 kcal/mol...
   Component angle differs by 23882.086190091115 kcal/mol...
   Component torsion differs by 599.9998366005213 kcal/mol...
Molecule 5773 has energy difference of 77604.87307950846 kcal/mol; out of tolerance.
   Component bond differs by 4674.012294506311 kcal/mol...
   Component angle differs by 69671.29822015214 kcal/mol...
   Component torsion differs by 3257.56050494148 kcal/mol...
Molecule 5778 has energy difference of 161431.50277166307 kcal/mol; out of tolerance.
   Component bond differs by 9304.15002639538 kcal/mol...
   Component angle differs by 147388.07606895405 kcal/mol...
   Component nb differs by 16.588647170560908 kcal/mol...
   Component torsion differs by 4755.86532348421 kcal/mol...
Molecule 5780 has energy difference of 73108.69071398358 kcal/mol; out of tolerance.
   Component bond differs by 5063.025978582302 kcal/mol...
   Component angle differs by 65761.8125030168 kcal/mol...
   Component nb differs by 4.020427981933704 kcal/mol...
   Component torsion differs by 2287.8726603664063 kcal/mol...
Molecule 5782 has energy difference of 154942.47222968788 kcal/mol; out of tolerance.
   Component bond differs by 10690.38115777976 kcal/mol...
   Component angle differs by 139453.4216646023 kcal/mol...
   Component nb differs by 13.409439220485273 kcal/mol...
   Component torsion differs by 4812.0788465263 kcal/mol...
Molecule 5789 has energy difference of 184144.23140373983 kcal/mol; out of tolerance.
   Component bond differs by 10515.388105895214 kcal/mol...
   Component angle differs by 168785.81309207616 kcal/mol...
   Component nb differs by 128.78347833378052 kcal/mol...
   Component torsion differs by 4971.81368410226 kcal/mol...
Molecule 5790 has energy difference of 78079.89162427309 kcal/mol; out of tolerance.
   Component bond differs by 4519.833047307924 kcal/mol...
   Component angle differs by 72843.0026367024 kcal/mol...
   Component torsion differs by 720.0830134881674 kcal/mol...
Molecule 5792 has energy difference of 146053.2131641653 kcal/mol; out of tolerance.
   Component bond differs by 8552.541202412795 kcal/mol...
   Component angle differs by 136001.22557567607 kcal/mol...
   Component nb differs by 57.39278311879807 kcal/mol...
   Component torsion differs by 1556.8391691952393 kcal/mol...
Molecule 5793 has energy difference of 114485.48625011895 kcal/mol; out of tolerance.
   Component bond differs by 7399.606539966067 kcal/mol...
   Component angle differs by 105016.34573996598 kcal/mol...
   Component nb differs by 35.43262737175385 kcal/mol...
   Component torsion differs by 2104.9665975586386 kcal/mol...
Molecule 5794 has energy difference of 104639.64024367675 kcal/mol; out of tolerance.
   Component bond differs by 7112.82691579473 kcal/mol...
   Component angle differs by 93984.9497546088 kcal/mol...
   Component nb differs by 99.07174166510268 kcal/mol...
   Component torsion differs by 3640.9353149383255 kcal/mol...
Molecule 5795 has energy difference of 136232.83379715306 kcal/mol; out of tolerance.
   Component bond differs by 9291.387925558882 kcal/mol...
   Component angle differs by 122974.72127105496 kcal/mol...
   Component nb differs by 26.075585218959183 kcal/mol...
   Component torsion differs by 3992.800185758203 kcal/mol...
Molecule 5796 has energy difference of 162748.72857100883 kcal/mol; out of tolerance.
   Component bond differs by 7659.007519888984 kcal/mol...
   Component angle differs by 150264.1904258622 kcal/mol...
   Component nb differs by 6.0919807115291835 kcal/mol...
   Component torsion differs by 4831.6226059692035 kcal/mol...
Molecule 5797 has energy difference of 120654.967170089 kcal/mol; out of tolerance.
   Component bond differs by 7537.120517004201 kcal/mol...
   Component angle differs by 108257.79223410292 kcal/mol...
   Component nb differs by 13.557029796801721 kcal/mol...
   Component torsion differs by 4873.611448778679 kcal/mol...
Molecule 5799 has energy difference of 114404.75406506343 kcal/mol; out of tolerance.
   Component bond differs by 7539.395549705176 kcal/mol...
   Component angle differs by 100689.42311522219 kcal/mol...
   Component nb differs by 4.074469456768495 kcal/mol...
   Component torsion differs by 6180.009869592829 kcal/mol...
Molecule 5800 has energy difference of 72426.24704942077 kcal/mol; out of tolerance.
   Component bond differs by 4818.396931772382 kcal/mol...
   Component angle differs by 63624.27402588911 kcal/mol...
   Component nb differs by 4.376733871830027 kcal/mol...
   Component torsion differs by 3987.952825631101 kcal/mol...
Molecule 5802 has energy difference of 74508.44968719092 kcal/mol; out of tolerance.
   Component bond differs by 5679.800890596803 kcal/mol...
   Component angle differs by 66614.26987885515 kcal/mol...
   Component nb differs by 9.55370816824465 kcal/mol...
   Component torsion differs by 2223.932625907222 kcal/mol...
Molecule 5805 has energy difference of 109355.84830942254 kcal/mol; out of tolerance.
   Component bond differs by 5694.143611932148 kcal/mol...
   Component angle differs by 102128.5732693205 kcal/mol...
   Component nb differs by 14.99903608201726 kcal/mol...
   Component torsion differs by 1548.1304642518871 kcal/mol...
Molecule 5807 has energy difference of 155673.4084772539 kcal/mol; out of tolerance.
   Component bond differs by 8688.328351796154 kcal/mol...
   Component angle differs by 141914.719616798 kcal/mol...
   Component nb differs by 80.69375005602751 kcal/mol...
   Component torsion differs by 5151.054258715788 kcal/mol...
Molecule 5808 has energy difference of 149994.9831446395 kcal/mol; out of tolerance.
   Component bond differs by 10572.004852816019 kcal/mol...
   Component angle differs by 134289.6469033131 kcal/mol...
   Component nb differs by 14.9149498664583 kcal/mol...
   Component torsion differs by 5148.246338376848 kcal/mol...
Molecule 5810 has energy difference of 111213.31066566367 kcal/mol; out of tolerance.
   Component bond differs by 7376.705868184421 kcal/mol...
   Component angle differs by 101669.20667653326 kcal/mol...
   Component nb differs by 12.707288719666094 kcal/mol...
   Component torsion differs by 2180.1054096656617 kcal/mol...
Molecule 5814 has energy difference of 106592.83306807479 kcal/mol; out of tolerance.
   Component bond differs by 6076.872516558417 kcal/mol...
   Component angle differs by 96512.1250721653 kcal/mol...
   Component nb differs by 4.069981989039622 kcal/mol...
   Component torsion differs by 4007.9054613401163 kcal/mol...
Molecule 5822 has energy difference of 98414.55186672497 kcal/mol; out of tolerance.
   Component bond differs by 5432.850854126173 kcal/mol...
   Component angle differs by 90648.32015149509 kcal/mol...
   Component nb differs by 5.450254604799001 kcal/mol...
   Component torsion differs by 2338.831115708508 kcal/mol...
Molecule 5826 has energy difference of 120231.86244195407 kcal/mol; out of tolerance.
   Component bond differs by 9712.338699289909 kcal/mol...
   Component angle differs by 106870.4255309318 kcal/mol...
   Component nb differs by 863.9841409618533 kcal/mol...
   Component torsion differs by 4513.0823526942195 kcal/mol...
Molecule 5827 has energy difference of 139274.96022138206 kcal/mol; out of tolerance.
   Component bond differs by 9281.34569508534 kcal/mol...
   Component angle differs by 128651.11258308857 kcal/mol...
   Component nb differs by 7.500440266071851 kcal/mol...
   Component torsion differs by 1350.0023834742108 kcal/mol...
Molecule 5828 has energy difference of 95183.41965938664 kcal/mol; out of tolerance.
   Component bond differs by 5073.709757268141 kcal/mol...
   Component angle differs by 85328.20370405256 kcal/mol...
   Component nb differs by 9.09980721213568 kcal/mol...
   Component torsion differs by 4790.606005278066 kcal/mol...
Molecule 5829 has energy difference of 99237.98129944246 kcal/mol; out of tolerance.
   Component bond differs by 6682.367367646528 kcal/mol...
   Component angle differs by 89206.99559818895 kcal/mol...
   Component nb differs by 19.976179396751792 kcal/mol...
   Component torsion differs by 3368.594513003743 kcal/mol...
Molecule 5830 has energy difference of 150723.82523779335 kcal/mol; out of tolerance.
   Component bond differs by 10301.160840723986 kcal/mol...
   Component angle differs by 132606.59470366716 kcal/mol...
   Component nb differs by 12.055571265966014 kcal/mol...
   Component torsion differs by 7828.125264668169 kcal/mol...
Molecule 5832 has energy difference of 151480.12800813554 kcal/mol; out of tolerance.
   Component bond differs by 8868.41070109643 kcal/mol...
   Component angle differs by 133749.40256840576 kcal/mol...
   Component nb differs by 12.570570975986334 kcal/mol...
   Component torsion differs by 8874.885309609355 kcal/mol...
Molecule 5833 has energy difference of 167780.64505330235 kcal/mol; out of tolerance.
   Component bond differs by 12007.01945905461 kcal/mol...
   Component angle differs by 150519.95386726246 kcal/mol...
   Component nb differs by 18.74223700956472 kcal/mol...
   Component torsion differs by 5272.413963994863 kcal/mol...
Molecule 5835 has energy difference of 111430.83014410612 kcal/mol; out of tolerance.
   Component bond differs by 7316.5038554185085 kcal/mol...
   Component angle differs by 101467.62387060605 kcal/mol...
   Component nb differs by 6.833447819015665 kcal/mol...
   Component torsion differs by 2653.535865900565 kcal/mol...
Molecule 5836 has energy difference of 96522.17413583696 kcal/mol; out of tolerance.
   Component bond differs by 5504.635944189287 kcal/mol...
   Component angle differs by 90037.5667165253 kcal/mol...
   Component nb differs by 9.612906090462857 kcal/mol...
   Component torsion differs by 989.5843812128455 kcal/mol...
Molecule 5839 has energy difference of 108541.66286935215 kcal/mol; out of tolerance.
   Component bond differs by 5414.1698643873315 kcal/mol...
   Component angle differs by 98838.91853077644 kcal/mol...
   Component nb differs by 26.8324033776457 kcal/mol...
   Component torsion differs by 4315.406877566007 kcal/mol...
Molecule 5841 has energy difference of 112388.56888125605 kcal/mol; out of tolerance.
   Component bond differs by 6556.043572753703 kcal/mol...
   Component angle differs by 105022.81689981653 kcal/mol...
   Component nb differs by 11.531311645813727 kcal/mol...
   Component torsion differs by 821.2397203316501 kcal/mol...
Molecule 5842 has energy difference of 85737.6686237524 kcal/mol; out of tolerance.
   Component bond differs by 5212.929989196824 kcal/mol...
   Component angle differs by 79708.54105454596 kcal/mol...
   Component torsion differs by 817.7043708701509 kcal/mol...
Molecule 5845 has energy difference of 98174.85804319478 kcal/mol; out of tolerance.
   Component bond differs by 8296.419903053358 kcal/mol...
   Component angle differs by 85629.5930495547 kcal/mol...
   Component torsion differs by 4252.813049180561 kcal/mol...
Molecule 5846 has energy difference of 92769.48245951837 kcal/mol; out of tolerance.
   Component bond differs by 6602.126911297964 kcal/mol...
   Component angle differs by 80103.57968000023 kcal/mol...
   Component torsion differs by 6066.02018072452 kcal/mol...
Molecule 5847 has energy difference of 78855.10770117084 kcal/mol; out of tolerance.
   Component bond differs by 3855.6274882665866 kcal/mol...
   Component angle differs by 73919.31925095855 kcal/mol...
   Component nb differs by 8.586070399479764 kcal/mol...
   Component torsion differs by 1088.7470323451705 kcal/mol...
Molecule 5850 has energy difference of 95815.73244837504 kcal/mol; out of tolerance.
   Component bond differs by 6135.839138503908 kcal/mol...
   Component angle differs by 84325.81418872095 kcal/mol...
   Component nb differs by 16.957726177526066 kcal/mol...
   Component torsion differs by 5371.036847327722 kcal/mol...
Molecule 5851 has energy difference of 140402.95316261938 kcal/mol; out of tolerance.
   Component bond differs by 7914.771965789592 kcal/mol...
   Component angle differs by 129145.83244965594 kcal/mol...
   Component nb differs by 14.661231724935861 kcal/mol...
   Component torsion differs by 3357.009978898787 kcal/mol...
Molecule 5852 has energy difference of 155211.77717361783 kcal/mol; out of tolerance.
   Component bond differs by 8175.528066261876 kcal/mol...
   Component angle differs by 145322.19370116043 kcal/mol...
   Component nb differs by 16.28120349005758 kcal/mol...
   Component torsion differs by 1730.3366096855916 kcal/mol...
Molecule 5853 has energy difference of 86654.79330699284 kcal/mol; out of tolerance.
   Component bond differs by 6080.144473269592 kcal/mol...
   Component angle differs by 78500.55910648147 kcal/mol...
   Component nb differs by 9.333702221278806 kcal/mol...
   Component torsion differs by 2083.4234294630733 kcal/mol...
Molecule 5854 has energy difference of 184809.26960992668 kcal/mol; out of tolerance.
   Component bond differs by 10451.461115570975 kcal/mol...
   Component angle differs by 168899.7191960044 kcal/mol...
   Component nb differs by 39.80939562719751 kcal/mol...
   Component torsion differs by 5497.898693978486 kcal/mol...
Molecule 5858 has energy difference of 149620.6960239376 kcal/mol; out of tolerance.
   Component bond differs by 6781.965282969771 kcal/mol...
   Component angle differs by 140443.72795061194 kcal/mol...
   Component nb differs by 19.729768931823163 kcal/mol...
   Component torsion differs by 2414.7325592877205 kcal/mol...
Molecule 5860 has energy difference of 85457.03535291085 kcal/mol; out of tolerance.
   Component bond differs by 5556.341948264197 kcal/mol...
   Component angle differs by 76885.05164541892 kcal/mol...
   Component torsion differs by 3014.7618064065655 kcal/mol...
Molecule 5864 has energy difference of 66836.05272768957 kcal/mol; out of tolerance.
   Component bond differs by 4197.17039836527 kcal/mol...
   Component angle differs by 58425.11532434246 kcal/mol...
   Component nb differs by 8.676493398044384 kcal/mol...
   Component torsion differs by 4222.443498379888 kcal/mol...
Molecule 5868 has energy difference of 61646.126003361016 kcal/mol; out of tolerance.
   Component bond differs by 3377.971262399996 kcal/mol...
   Component angle differs by 56562.17521710192 kcal/mol...
   Component torsion differs by 1705.3425592393735 kcal/mol...
Molecule 5870 has energy difference of 120875.20533775307 kcal/mol; out of tolerance.
   Component bond differs by 6869.887311903486 kcal/mol...
   Component angle differs by 108801.21549447956 kcal/mol...
   Component nb differs by 33.398331885813285 kcal/mol...
   Component torsion differs by 5237.50086325584 kcal/mol...
Molecule 5873 has energy difference of 88595.02118021586 kcal/mol; out of tolerance.
   Component bond differs by 5367.971088867159 kcal/mol...
   Component angle differs by 83110.39399244302 kcal/mol...
   Component nb differs by 5.372640235015608 kcal/mol...
   Component torsion differs by 122.02873914070877 kcal/mol...
Molecule 5874 has energy difference of 134013.9994150795 kcal/mol; out of tolerance.
   Component bond differs by 7836.653577777689 kcal/mol...
   Component angle differs by 121880.76459549283 kcal/mol...
   Component nb differs by 21.014265858989624 kcal/mol...
   Component torsion differs by 4317.595507667998 kcal/mol...
Molecule 5875 has energy difference of 79714.7400759274 kcal/mol; out of tolerance.
   Component bond differs by 5116.703009260209 kcal/mol...
   Component angle differs by 72060.46634793823 kcal/mol...
   Component torsion differs by 2540.4188748741917 kcal/mol...
Molecule 5876 has energy difference of 112711.72345430953 kcal/mol; out of tolerance.
   Component bond differs by 6005.800899148577 kcal/mol...
   Component angle differs by 105179.3868784401 kcal/mol...
   Component nb differs by 11.850015516015638 kcal/mol...
   Component torsion differs by 1538.38569223685 kcal/mol...
Molecule 5879 has energy difference of 119201.13361086267 kcal/mol; out of tolerance.
   Component bond differs by 6430.112839391373 kcal/mol...
   Component angle differs by 109670.37573879161 kcal/mol...
   Component nb differs by 13.843877859557947 kcal/mol...
   Component torsion differs by 3114.4889105392476 kcal/mol...
Molecule 5880 has energy difference of 183075.9327156524 kcal/mol; out of tolerance.
   Component bond differs by 10621.541722989841 kcal/mol...
   Component angle differs by 165480.9383274074 kcal/mol...
   Component nb differs by 58.39666959667514 kcal/mol...
   Component torsion differs by 7031.849334851822 kcal/mol...
Molecule 5882 has energy difference of 149653.68874149077 kcal/mol; out of tolerance.
   Component bond differs by 8573.906745245851 kcal/mol...
   Component angle differs by 134701.6630423109 kcal/mol...
   Component nb differs by 10.49687082193711 kcal/mol...
   Component torsion differs by 6388.615824755955 kcal/mol...
Molecule 5883 has energy difference of 118717.99408522136 kcal/mol; out of tolerance.
   Component bond differs by 7606.5285411620835 kcal/mol...
   Component angle differs by 107326.13180551975 kcal/mol...
   Component nb differs by 6.35460838510332 kcal/mol...
   Component torsion differs by 3791.688346924623 kcal/mol...
Molecule 5887 has energy difference of 140078.65556413628 kcal/mol; out of tolerance.
   Component bond differs by 7893.73303175767 kcal/mol...
   Component angle differs by 128942.05249242694 kcal/mol...
   Component nb differs by 20.963876807384548 kcal/mol...
   Component torsion differs by 3263.8339167590434 kcal/mol...
Molecule 5888 has energy difference of 101753.01966060344 kcal/mol; out of tolerance.
   Component bond differs by 4797.438436436255 kcal/mol...
   Component angle differs by 94013.09534871661 kcal/mol...
   Component nb differs by 7.19405158147205 kcal/mol...
   Component torsion differs by 2949.6799270320525 kcal/mol...
Molecule 5889 has energy difference of 166678.82300786013 kcal/mol; out of tolerance.
   Component bond differs by 11117.928034331071 kcal/mol...
   Component angle differs by 149300.81638063942 kcal/mol...
   Component nb differs by 16.58451382501536 kcal/mol...
   Component torsion differs by 6276.66310671469 kcal/mol...
Molecule 5890 has energy difference of 118053.4230517236 kcal/mol; out of tolerance.
   Component bond differs by 5523.149503576978 kcal/mol...
   Component angle differs by 111778.35725293026 kcal/mol...
   Component nb differs by 24.65204472742542 kcal/mol...
   Component torsion differs by 776.5683399437899 kcal/mol...
Molecule 5891 has energy difference of 151513.30777083666 kcal/mol; out of tolerance.
   Component bond differs by 9084.6778035636 kcal/mol...
   Component angle differs by 135709.3460090136 kcal/mol...
   Component nb differs by 24.536572723736494 kcal/mol...
   Component torsion differs by 6743.820530983187 kcal/mol...
Molecule 5892 has energy difference of 85036.78543089576 kcal/mol; out of tolerance.
   Component bond differs by 5816.976100438476 kcal/mol...
   Component angle differs by 75886.33070339198 kcal/mol...
   Component nb differs by 6.347292498758052 kcal/mol...
   Component torsion differs by 3339.82591956408 kcal/mol...
Molecule 5893 has energy difference of 125206.41054403264 kcal/mol; out of tolerance.
   Component bond differs by 8283.151408755044 kcal/mol...
   Component angle differs by 113752.21843759384 kcal/mol...
   Component nb differs by 6.497861715721016 kcal/mol...
   Component torsion differs by 3177.538559399454 kcal/mol...
Molecule 5894 has energy difference of 144194.81667075257 kcal/mol; out of tolerance.
   Component bond differs by 7759.444132432757 kcal/mol...
   Component angle differs by 132297.9124990595 kcal/mol...
   Component nb differs by 7.4071040396537065 kcal/mol...
   Component torsion differs by 4144.867143299993 kcal/mol...
Molecule 5898 has energy difference of 132877.57534573687 kcal/mol; out of tolerance.
   Component bond differs by 6663.180098734771 kcal/mol...
   Component angle differs by 125572.6741339061 kcal/mol...
   Component nb differs by 31.679102815434735 kcal/mol...
   Component torsion differs by 673.4002159114381 kcal/mol...
Molecule 5899 has energy difference of 111340.98972910295 kcal/mol; out of tolerance.
   Component bond differs by 8211.071534036884 kcal/mol...
   Component angle differs by 99298.89437590765 kcal/mol...
   Component nb differs by 6.223658223404384 kcal/mol...
   Component torsion differs by 3837.2474773818085 kcal/mol...
Molecule 5903 has energy difference of 146708.65870165126 kcal/mol; out of tolerance.
   Component bond differs by 8626.367637168029 kcal/mol...
   Component angle differs by 136461.69116578207 kcal/mol...
   Component nb differs by 6.759833690323807 kcal/mol...
   Component torsion differs by 1627.3597323914864 kcal/mol...
Molecule 5905 has energy difference of 144409.14937603753 kcal/mol; out of tolerance.
   Component bond differs by 8479.457269220771 kcal/mol...
   Component angle differs by 128816.51461590549 kcal/mol...
   Component nb differs by 9.696604362175673 kcal/mol...
   Component torsion differs by 7122.874095273439 kcal/mol...
Molecule 5907 has energy difference of 72595.2095597073 kcal/mol; out of tolerance.
   Component bond differs by 3730.4358942240474 kcal/mol...
   Component angle differs by 64866.72339273104 kcal/mol...
   Component torsion differs by 3999.9994838565717 kcal/mol...
Molecule 5912 has energy difference of 59784.83161337167 kcal/mol; out of tolerance.
   Component bond differs by 4725.870896188021 kcal/mol...
   Component angle differs by 53216.76451156079 kcal/mol...
   Component torsion differs by 1845.2601427480015 kcal/mol...
Molecule 5915 has energy difference of 103589.0666193446 kcal/mol; out of tolerance.
   Component bond differs by 7908.973209772158 kcal/mol...
   Component angle differs by 91763.64447307531 kcal/mol...
   Component torsion differs by 3919.5235094076634 kcal/mol...
Molecule 5918 has energy difference of 86510.45862477703 kcal/mol; out of tolerance.
   Component bond differs by 5846.43872476589 kcal/mol...
   Component angle differs by 75692.94222094555 kcal/mol...
   Component nb differs by 25.17441053499307 kcal/mol...
   Component torsion differs by 4996.252089600587 kcal/mol...
Molecule 5919 has energy difference of 103766.67166997743 kcal/mol; out of tolerance.
   Component bond differs by 5984.735443835291 kcal/mol...
   Component angle differs by 94371.88868563175 kcal/mol...
   Component nb differs by 33.38986811975825 kcal/mol...
   Component torsion differs by 3443.437408630154 kcal/mol...
Molecule 5920 has energy difference of 163332.73426606104 kcal/mol; out of tolerance.
   Component bond differs by 10442.30839353888 kcal/mol...
   Component angle differs by 147325.08889635163 kcal/mol...
   Component nb differs by 18.000770252007488 kcal/mol...
   Component torsion differs by 5583.337746422562 kcal/mol...
Molecule 5921 has energy difference of 79011.4589905936 kcal/mol; out of tolerance.
   Component bond differs by 4593.181802850791 kcal/mol...
   Component angle differs by 69431.69993680937 kcal/mol...
   Component torsion differs by 4985.996504630553 kcal/mol...
Molecule 5922 has energy difference of 77431.93367336818 kcal/mol; out of tolerance.
   Component bond differs by 5331.922243403623 kcal/mol...
   Component angle differs by 67272.6833201182 kcal/mol...
   Component nb differs by 4.3959832747574135 kcal/mol...
   Component torsion differs by 4831.724093121086 kcal/mol...
Molecule 5923 has energy difference of 107217.91586697187 kcal/mol; out of tolerance.
   Component bond differs by 8111.779338409691 kcal/mol...
   Component angle differs by 96211.6789129295 kcal/mol...
   Component nb differs by 41.390685351839686 kcal/mol...
   Component torsion differs by 2935.848300984531 kcal/mol...
Molecule 5925 has energy difference of 76923.08447830251 kcal/mol; out of tolerance.
   Component bond differs by 5444.368175066763 kcal/mol...
   Component angle differs by 70178.32055212326 kcal/mol...
   Component nb differs by 23.09683383995806 kcal/mol...
   Component torsion differs by 1323.492584952448 kcal/mol...
Molecule 5927 has energy difference of 134885.02933650222 kcal/mol; out of tolerance.
   Component bond differs by 7893.278096954188 kcal/mol...
   Component angle differs by 121390.12156731529 kcal/mol...
   Component nb differs by 25.353741097920835 kcal/mol...
   Component torsion differs by 5626.983413330647 kcal/mol...
Molecule 5929 has energy difference of 70230.77206790124 kcal/mol; out of tolerance.
   Component bond differs by 5196.455748103565 kcal/mol...
   Component angle differs by 61424.48567943489 kcal/mol...
   Component nb differs by 7.938513470095634 kcal/mol...
   Component torsion differs by 3617.7691538328795 kcal/mol...
Molecule 5930 has energy difference of 133074.40639853477 kcal/mol; out of tolerance.
   Component bond differs by 7753.097090576062 kcal/mol...
   Component angle differs by 118184.87195781869 kcal/mol...
   Component nb differs by 47.95697386047059 kcal/mol...
   Component torsion differs by 7184.394324000496 kcal/mol...
Molecule 5932 has energy difference of 137021.87442690495 kcal/mol; out of tolerance.
   Component bond differs by 7858.364775701593 kcal/mol...
   Component angle differs by 125286.30813611108 kcal/mol...
   Component nb differs by 13.840729263565203 kcal/mol...
   Component torsion differs by 3891.0422443558273 kcal/mol...
Molecule 5933 has energy difference of 148839.95190268036 kcal/mol; out of tolerance.
   Component bond differs by 8053.211262303529 kcal/mol...
   Component angle differs by 135196.42638429467 kcal/mol...
   Component nb differs by 14.239327504511746 kcal/mol...
   Component torsion differs by 5604.553583586636 kcal/mol...
Molecule 5934 has energy difference of 106707.14672891 kcal/mol; out of tolerance.
   Component bond differs by 6479.9445234684 kcal/mol...
   Component angle differs by 96373.81972378601 kcal/mol...
   Component torsion differs by 3853.2972270302253 kcal/mol...
Molecule 5935 has energy difference of 121581.22845365087 kcal/mol; out of tolerance.
   Component bond differs by 7242.453254868136 kcal/mol...
   Component angle differs by 111489.43336375797 kcal/mol...
   Component nb differs by 10.984374322924257 kcal/mol...
   Component torsion differs by 2860.326209347682 kcal/mol...
Molecule 5936 has energy difference of 81983.48020228877 kcal/mol; out of tolerance.
   Component bond differs by 4750.231464750947 kcal/mol...
   Component angle differs by 74540.99439066515 kcal/mol...
   Component nb differs by 6.823910265768406 kcal/mol...
   Component torsion differs by 2699.0782571384416 kcal/mol...
Molecule 5937 has energy difference of 96067.32637136511 kcal/mol; out of tolerance.
   Component bond differs by 5691.580813244614 kcal/mol...
   Component angle differs by 87823.81583536978 kcal/mol...
   Component nb differs by 8.031603579571723 kcal/mol...
   Component torsion differs by 2559.9613263303086 kcal/mol...
Molecule 5939 has energy difference of 153127.82806047788 kcal/mol; out of tolerance.
   Component bond differs by 8352.490599420358 kcal/mol...
   Component angle differs by 140579.41485247202 kcal/mol...
   Component nb differs by 28.2334819059292 kcal/mol...
   Component torsion differs by 4224.156090491395 kcal/mol...
Molecule 5941 has energy difference of 74726.48846430365 kcal/mol; out of tolerance.
   Component bond differs by 5065.292215008538 kcal/mol...
   Component angle differs by 63674.81015237799 kcal/mol...
   Component nb differs by 4.98933030263124 kcal/mol...
   Component torsion differs by 5991.375427219738 kcal/mol...
Molecule 5942 has energy difference of 74664.9866312507 kcal/mol; out of tolerance.
   Component bond differs by 5281.936487546799 kcal/mol...
   Component angle differs by 66008.8332395463 kcal/mol...
   Component torsion differs by 3374.9584070186593 kcal/mol...
Molecule 5943 has energy difference of 81367.70149787296 kcal/mol; out of tolerance.
   Component bond differs by 6020.225580726887 kcal/mol...
   Component angle differs by 71305.90263406762 kcal/mol...
   Component torsion differs by 4041.4588289861235 kcal/mol...
Molecule 5946 has energy difference of 106505.23146773526 kcal/mol; out of tolerance.
   Component bond differs by 6199.6714097919985 kcal/mol...
   Component angle differs by 95837.29479909528 kcal/mol...
   Component torsion differs by 4470.5917630083895 kcal/mol...
Molecule 5947 has energy difference of 144033.92898412285 kcal/mol; out of tolerance.
   Component bond differs by 8768.966866451663 kcal/mol...
   Component angle differs by 134223.52718735303 kcal/mol...
   Component nb differs by 78.91186521628816 kcal/mol...
   Component torsion differs by 1120.346795534475 kcal/mol...
Molecule 5949 has energy difference of 90120.33512854812 kcal/mol; out of tolerance.
   Component bond differs by 5141.5984845538915 kcal/mol...
   Component angle differs by 80966.7385901254 kcal/mol...
   Component nb differs by 7.127194374733497 kcal/mol...
   Component torsion differs by 4019.125248243556 kcal/mol...
Molecule 5950 has energy difference of 111937.91865463997 kcal/mol; out of tolerance.
   Component bond differs by 6002.911007170845 kcal/mol...
   Component angle differs by 99638.87086896012 kcal/mol...
   Component torsion differs by 6299.3725758843075 kcal/mol...
Molecule 5951 has energy difference of 69651.38006411988 kcal/mol; out of tolerance.
   Component bond differs by 4079.5533747748395 kcal/mol...
   Component angle differs by 62978.43517863696 kcal/mol...
   Component nb differs by 6.554088413485778 kcal/mol...
   Component torsion differs by 2599.94559912157 kcal/mol...
Molecule 5952 has energy difference of 98897.03148558471 kcal/mol; out of tolerance.
   Component bond differs by 6097.103262670638 kcal/mol...
   Component angle differs by 88840.49638991391 kcal/mol...
   Component nb differs by 5.717720413364314 kcal/mol...
   Component torsion differs by 3965.1495534135365 kcal/mol...
Molecule 5953 has energy difference of 55150.23995075317 kcal/mol; out of tolerance.
   Component bond differs by 2966.9228637452093 kcal/mol...
   Component angle differs by 49744.30750845244 kcal/mol...
   Component torsion differs by 2438.0644028049333 kcal/mol...
Molecule 5954 has energy difference of 62458.02013786304 kcal/mol; out of tolerance.
   Component bond differs by 4906.040501977826 kcal/mol...
   Component angle differs by 55158.782933630995 kcal/mol...
   Component nb differs by 7.734311987081698 kcal/mol...
   Component torsion differs by 2400.9310142413024 kcal/mol...
Molecule 5955 has energy difference of 81443.31727071351 kcal/mol; out of tolerance.
   Component bond differs by 5491.928249933932 kcal/mol...
   Component angle differs by 71784.84089662775 kcal/mol...
   Component torsion differs by 4165.183828926331 kcal/mol...
Molecule 5956 has energy difference of 119518.92104206671 kcal/mol; out of tolerance.
   Component bond differs by 5075.756369968468 kcal/mol...
   Component angle differs by 111236.6668185227 kcal/mol...
   Component nb differs by 6.560240046659662 kcal/mol...
   Component torsion differs by 3213.0580936221863 kcal/mol...
Molecule 5957 has energy difference of 101738.81555570378 kcal/mol; out of tolerance.
   Component bond differs by 6444.9081216527 kcal/mol...
   Component angle differs by 92776.00720618643 kcal/mol...
   Component torsion differs by 2519.33752035548 kcal/mol...
Molecule 5960 has energy difference of 160759.81946556954 kcal/mol; out of tolerance.
   Component bond differs by 9130.794366750886 kcal/mol...
   Component angle differs by 148406.98836274116 kcal/mol...
   Component nb differs by 17.224810519486287 kcal/mol...
   Component torsion differs by 3239.2615465969816 kcal/mol...
Molecule 5961 has energy difference of 112782.79642409219 kcal/mol; out of tolerance.
   Component bond differs by 7554.103209946371 kcal/mol...
   Component angle differs by 101229.90082435447 kcal/mol...
   Component nb differs by 13.386673173354632 kcal/mol...
   Component torsion differs by 4012.1790629647126 kcal/mol...
Molecule 5963 has energy difference of 36465.81100589113 kcal/mol; out of tolerance.
   Component bond differs by 3285.411021530555 kcal/mol...
   Component angle differs by 29980.12885725429 kcal/mol...
   Component torsion differs by 3199.990518139141 kcal/mol...
Molecule 5964 has energy difference of 107478.40791237107 kcal/mol; out of tolerance.
   Component bond differs by 6229.590253655855 kcal/mol...
   Component angle differs by 96064.26774717015 kcal/mol...
   Component torsion differs by 5185.969692887451 kcal/mol...
Molecule 5965 has energy difference of 138566.26560680187 kcal/mol; out of tolerance.
   Component bond differs by 7824.372044208614 kcal/mol...
   Component angle differs by 125966.93266456174 kcal/mol...
   Component nb differs by 22.684032981960137 kcal/mol...
   Component torsion differs by 4797.64493101352 kcal/mol...
Molecule 5969 has energy difference of 154980.67520339342 kcal/mol; out of tolerance.
   Component bond differs by 8523.680450547443 kcal/mol...
   Component angle differs by 144360.33368292928 kcal/mol...
   Component nb differs by 93.30899541299111 kcal/mol...
   Component torsion differs by 2189.970065329696 kcal/mol...
Molecule 5970 has energy difference of 66217.92105512404 kcal/mol; out of tolerance.
   Component bond differs by 3738.4096585700363 kcal/mol...
   Component angle differs by 60967.32830074758 kcal/mol...
   Component nb differs by 6.6025711221005805 kcal/mol...
   Component torsion differs by 1518.7856669285338 kcal/mol...
Molecule 5971 has energy difference of 120159.15989175392 kcal/mol; out of tolerance.
   Component bond differs by 8171.412783818373 kcal/mol...
   Component angle differs by 109811.646370808 kcal/mol...
   Component nb differs by 5.054033753396343 kcal/mol...
   Component torsion differs by 2181.1547708809435 kcal/mol...
Molecule 5972 has energy difference of 145830.18070363376 kcal/mol; out of tolerance.
   Component bond differs by 9504.893575756056 kcal/mol...
   Component angle differs by 133022.33875045797 kcal/mol...
   Component nb differs by 21.537965295723986 kcal/mol...
   Component torsion differs by 3324.4863427154405 kcal/mol...
Molecule 5975 has energy difference of 88915.81548906653 kcal/mol; out of tolerance.
   Component bond differs by 5522.84574007047 kcal/mol...
   Component angle differs by 81769.98702585373 kcal/mol...
   Component nb differs by 20.647513728657543 kcal/mol...
   Component torsion differs by 1643.6302368710026 kcal/mol...
Molecule 5976 has energy difference of 175946.91523097202 kcal/mol; out of tolerance.
   Component bond differs by 10929.925239672724 kcal/mol...
   Component angle differs by 160074.59888013097 kcal/mol...
   Component nb differs by 61.502362093075355 kcal/mol...
   Component torsion differs by 5003.8934732613725 kcal/mol...
Molecule 5979 has energy difference of 107179.09665492339 kcal/mol; out of tolerance.
   Component bond differs by 7580.31720279329 kcal/mol...
   Component angle differs by 93968.98299141326 kcal/mol...
   Component nb differs by 20.327092347950465 kcal/mol...
   Component torsion differs by 5650.123553064792 kcal/mol...
Molecule 5980 has energy difference of 72576.14452022762 kcal/mol; out of tolerance.
   Component bond differs by 5062.480002301055 kcal/mol...
   Component angle differs by 65815.19795647485 kcal/mol...
   Component nb differs by 8.733577792062203 kcal/mol...
   Component torsion differs by 1707.2001392437965 kcal/mol...
Molecule 5982 has energy difference of 97157.56923408911 kcal/mol; out of tolerance.
   Component bond differs by 6774.322064607989 kcal/mol...
   Component angle differs by 88173.2374553255 kcal/mol...
   Component torsion differs by 2210.6784475807635 kcal/mol...
Molecule 5989 has energy difference of 104713.49333996729 kcal/mol; out of tolerance.
   Component bond differs by 6062.039327734215 kcal/mol...
   Component angle differs by 94257.2379407327 kcal/mol...
   Component nb differs by 18.69766757475447 kcal/mol...
   Component torsion differs by 4412.913739075137 kcal/mol...
Molecule 5992 has energy difference of 57066.219598095864 kcal/mol; out of tolerance.
   Component bond differs by 4021.4739485742075 kcal/mol...
   Component angle differs by 50443.82945461491 kcal/mol...
   Component torsion differs by 2599.978961403147 kcal/mol...
Molecule 5997 has energy difference of 118639.49520167462 kcal/mol; out of tolerance.
   Component bond differs by 5979.713529332098 kcal/mol...
   Component angle differs by 111176.73109859946 kcal/mol...
   Component nb differs by 61.936875423462425 kcal/mol...
   Component torsion differs by 1544.9874491665414 kcal/mol...
Molecule 5999 has energy difference of 156530.95193391968 kcal/mol; out of tolerance.
   Component bond differs by 8129.125311582487 kcal/mol...
   Component angle differs by 147196.0504937932 kcal/mol...
   Component nb differs by 36.66155206020484 kcal/mol...
   Component torsion differs by 1242.437680604192 kcal/mol...
Molecule 6000 has energy difference of 52342.661886182956 kcal/mol; out of tolerance.
   Component bond differs by 3340.545317885882 kcal/mol...
   Component angle differs by 46600.055737343995 kcal/mol...
   Component torsion differs by 2401.2800495573165 kcal/mol...
Molecule 6001 has energy difference of 88464.93507376929 kcal/mol; out of tolerance.
   Component bond differs by 5788.260709965549 kcal/mol...
   Component angle differs by 80261.00977897724 kcal/mol...
   Component torsion differs by 2412.704834983295 kcal/mol...
Molecule 6002 has energy difference of 97805.0962547021 kcal/mol; out of tolerance.
   Component bond differs by 5448.583306603374 kcal/mol...
   Component angle differs by 87546.1839268586 kcal/mol...
   Component nb differs by 7.373220756132394 kcal/mol...
   Component torsion differs by 4817.702241996264 kcal/mol...
Molecule 6004 has energy difference of 52176.75337839975 kcal/mol; out of tolerance.
   Component bond differs by 2960.286185280773 kcal/mol...
   Component angle differs by 47416.189832964046 kcal/mol...
   Component torsion differs by 1799.9671915582503 kcal/mol...
Molecule 6005 has energy difference of 79956.67155056597 kcal/mol; out of tolerance.
   Component bond differs by 5624.135910777881 kcal/mol...
   Component angle differs by 70345.45216781269 kcal/mol...
   Component torsion differs by 3986.381394812028 kcal/mol...
Molecule 6006 has energy difference of 139168.33030569524 kcal/mol; out of tolerance.
   Component bond differs by 7255.044520799163 kcal/mol...
   Component angle differs by 127519.93345344042 kcal/mol...
   Component nb differs by 17.313495227575427 kcal/mol...
   Component torsion differs by 4410.665826683248 kcal/mol...
Molecule 6008 has energy difference of 163714.0726243915 kcal/mol; out of tolerance.
   Component bond differs by 8026.0406699056775 kcal/mol...
   Component angle differs by 153257.1963054567 kcal/mol...
   Component nb differs by 52.778860774682336 kcal/mol...
   Component torsion differs by 2483.614509803801 kcal/mol...
Molecule 6009 has energy difference of 52222.14510424355 kcal/mol; out of tolerance.
   Component bond differs by 4030.941474756549 kcal/mol...
   Component angle differs by 46720.38721554053 kcal/mol...
   Component nb differs by 4.343441199243997 kcal/mol...
   Component torsion differs by 1475.1598551457225 kcal/mol...
Molecule 6010 has energy difference of 92234.11849761117 kcal/mol; out of tolerance.
   Component bond differs by 6332.526684232903 kcal/mol...
   Component angle differs by 83923.05152244233 kcal/mol...
   Component nb differs by 9.193893264283894 kcal/mol...
   Component torsion differs by 1987.734184200221 kcal/mol...
Molecule 6012 has energy difference of 135952.57601586852 kcal/mol; out of tolerance.
   Component bond differs by 9162.884492921505 kcal/mol...
   Component angle differs by 123019.29943576283 kcal/mol...
   Component nb differs by 23.500300767047964 kcal/mol...
   Component torsion differs by 3793.8923879512395 kcal/mol...
Molecule 6013 has energy difference of 89190.49164705875 kcal/mol; out of tolerance.
   Component bond differs by 7148.317176831589 kcal/mol...
   Component angle differs by 77868.1588051013 kcal/mol...
   Component torsion differs by 4177.17619006245 kcal/mol...
Molecule 6014 has energy difference of 93941.34662060904 kcal/mol; out of tolerance.
   Component bond differs by 4143.376608063463 kcal/mol...
   Component angle differs by 88211.07142621222 kcal/mol...
   Component torsion differs by 1588.5618827634364 kcal/mol...
Molecule 6015 has energy difference of 158518.2534208692 kcal/mol; out of tolerance.
   Component bond differs by 9794.54549700414 kcal/mol...
   Component angle differs by 142743.7208259742 kcal/mol...
   Component nb differs by 42.91040191114414 kcal/mol...
   Component torsion differs by 6022.897499802023 kcal/mol...
Molecule 6018 has energy difference of 125217.22532324593 kcal/mol; out of tolerance.
   Component bond differs by 8986.318172374546 kcal/mol...
   Component angle differs by 110505.2366169609 kcal/mol...
   Component nb differs by 13.737015094904118 kcal/mol...
   Component torsion differs by 5739.407549005397 kcal/mol...
Molecule 6022 has energy difference of 100404.0676229969 kcal/mol; out of tolerance.
   Component bond differs by 6063.165158326974 kcal/mol...
   Component angle differs by 88620.9584096174 kcal/mol...
   Component nb differs by 7.1422235201219015 kcal/mol...
   Component torsion differs by 5727.086278572665 kcal/mol...
Molecule 6024 has energy difference of 120966.45762036432 kcal/mol; out of tolerance.
   Component bond differs by 5982.833353746674 kcal/mol...
   Component angle differs by 111077.07882916041 kcal/mol...
   Component nb differs by 7.435751816209883 kcal/mol...
   Component torsion differs by 3913.981189273423 kcal/mol...
Molecule 6028 has energy difference of 118555.60678081353 kcal/mol; out of tolerance.
   Component bond differs by 5946.65479497161 kcal/mol...
   Component angle differs by 111772.68149957166 kcal/mol...
   Component nb differs by 25.953317467158172 kcal/mol...
   Component torsion differs by 862.2238037374318 kcal/mol...
Molecule 6030 has energy difference of 82458.53486915954 kcal/mol; out of tolerance.
   Component bond differs by 4902.446196447659 kcal/mol...
   Component angle differs by 76340.02056567371 kcal/mol...
   Component torsion differs by 1218.4936779797456 kcal/mol...
Molecule 6034 has energy difference of 110573.26658571023 kcal/mol; out of tolerance.
   Component bond differs by 7196.551779238193 kcal/mol...
   Component angle differs by 100972.9440432615 kcal/mol...
   Component nb differs by 14.080343057644578 kcal/mol...
   Component torsion differs by 2417.8511062681755 kcal/mol...
Molecule 6036 has energy difference of 123560.12729693571 kcal/mol; out of tolerance.
   Component bond differs by 7265.110828831446 kcal/mol...
   Component angle differs by 114849.99549827787 kcal/mol...
   Component nb differs by 22.387942520481204 kcal/mol...
   Component torsion differs by 1467.4089123468584 kcal/mol...
Molecule 6037 has energy difference of 38085.66249448594 kcal/mol; out of tolerance.
   Component bond differs by 2489.841747794493 kcal/mol...
   Component angle differs by 33192.85655111823 kcal/mol...
   Component torsion differs by 2402.5097405988627 kcal/mol...
Molecule 6039 has energy difference of 85282.38685262481 kcal/mol; out of tolerance.
   Component bond differs by 4290.415145215162 kcal/mol...
   Component angle differs by 80602.43345522543 kcal/mol...
   Component nb differs by 9.213181597009187 kcal/mol...
   Component torsion differs by 398.75143378122124 kcal/mol...
Molecule 6040 has energy difference of 128797.52691694614 kcal/mol; out of tolerance.
   Component bond differs by 8632.376206243973 kcal/mol...
   Component angle differs by 115844.07054561948 kcal/mol...
   Component nb differs by 29.243440110103318 kcal/mol...
   Component torsion differs by 4350.3236051927715 kcal/mol...
Molecule 6041 has energy difference of 151666.14455637606 kcal/mol; out of tolerance.
   Component bond differs by 7639.8042546134575 kcal/mol...
   Component angle differs by 139988.7467157411 kcal/mol...
   Component nb differs by 5.838364192779569 kcal/mol...
   Component torsion differs by 4043.431950214265 kcal/mol...
Molecule 6042 has energy difference of 88203.3707551306 kcal/mol; out of tolerance.
   Component bond differs by 3778.6523973520507 kcal/mol...
   Component angle differs by 82027.58142014881 kcal/mol...
   Component nb differs by 5.331902563796035 kcal/mol...
   Component torsion differs by 2402.4688401935314 kcal/mol...
Molecule 6046 has energy difference of 151299.52723129778 kcal/mol; out of tolerance.
   Component bond differs by 8084.316793110405 kcal/mol...
   Component angle differs by 139200.2910004613 kcal/mol...
   Component nb differs by 40.17304264835067 kcal/mol...
   Component torsion differs by 4055.0924803744547 kcal/mol...
Molecule 6047 has energy difference of 35844.75647197342 kcal/mol; out of tolerance.
   Component bond differs by 2899.1517612103453 kcal/mol...
   Component angle differs by 32220.283582671527 kcal/mol...
   Component torsion differs by 725.7706080507741 kcal/mol...
Molecule 6048 has energy difference of 100218.27895347237 kcal/mol; out of tolerance.
   Component bond differs by 6699.624584742963 kcal/mol...
   Component angle differs by 86658.44035103708 kcal/mol...
   Component nb differs by 8.086882857329265 kcal/mol...
   Component torsion differs by 6868.300900549653 kcal/mol...
Molecule 6050 has energy difference of 92014.86210098283 kcal/mol; out of tolerance.
   Component bond differs by 4703.830992221033 kcal/mol...
   Component angle differs by 85028.31313003454 kcal/mol...
   Component nb differs by 4.087252777691786 kcal/mol...
   Component torsion differs by 2286.805231504943 kcal/mol...
Molecule 6051 has energy difference of 95667.01854522568 kcal/mol; out of tolerance.
   Component bond differs by 4809.501789330976 kcal/mol...
   Component angle differs by 87650.22987812667 kcal/mol...
   Component torsion differs by 3209.0504978398085 kcal/mol...
Molecule 6052 has energy difference of 131981.11816116894 kcal/mol; out of tolerance.
   Component bond differs by 8328.509659161982 kcal/mol...
   Component angle differs by 119358.68896899352 kcal/mol...
   Component nb differs by 8.497855295217134 kcal/mol...
   Component torsion differs by 4302.417388308681 kcal/mol...
Molecule 6055 has energy difference of 120181.71043226555 kcal/mol; out of tolerance.
   Component bond differs by 7469.605013457533 kcal/mol...
   Component angle differs by 109277.87204401958 kcal/mol...
   Component nb differs by 8.49735260361462 kcal/mol...
   Component torsion differs by 3442.7307273920533 kcal/mol...
Molecule 6056 has energy difference of 119239.1086807488 kcal/mol; out of tolerance.
   Component bond differs by 5932.072684206152 kcal/mol...
   Component angle differs by 108320.36071857296 kcal/mol...
   Component nb differs by 5.670125505226257 kcal/mol...
   Component torsion differs by 4992.345403474913 kcal/mol...
Molecule 6057 has energy difference of 170393.11733260335 kcal/mol; out of tolerance.
   Component bond differs by 10664.553335485258 kcal/mol...
   Component angle differs by 157998.90984601816 kcal/mol...
   Component nb differs by 62.05155445420756 kcal/mol...
   Component torsion differs by 1791.705705554129 kcal/mol...
Molecule 6059 has energy difference of 134425.98440242463 kcal/mol; out of tolerance.
   Component bond differs by 7678.090254844349 kcal/mol...
   Component angle differs by 124784.02534278645 kcal/mol...
   Component nb differs by 23.306250180795363 kcal/mol...
   Component torsion differs by 1987.1750549746503 kcal/mol...
Molecule 6060 has energy difference of 84283.42173107176 kcal/mol; out of tolerance.
   Component bond differs by 4146.342781272052 kcal/mol...
   Component angle differs by 77820.38137551612 kcal/mol...
   Component nb differs by 5.020295669669079 kcal/mol...
   Component torsion differs by 2321.7178699532637 kcal/mol...
Molecule 6061 has energy difference of 79983.40211996711 kcal/mol; out of tolerance.
   Component bond differs by 4714.807943246895 kcal/mol...
   Component angle differs by 72752.37643106833 kcal/mol...
   Component nb differs by 5.480348950210025 kcal/mol...
   Component torsion differs by 2521.6980946020917 kcal/mol...
Molecule 6062 has energy difference of 54246.89608671697 kcal/mol; out of tolerance.
   Component bond differs by 2641.5531176637564 kcal/mol...
   Component angle differs by 50009.61409909111 kcal/mol...
   Component nb differs by 4.256221676828212 kcal/mol...
   Component torsion differs by 1599.9850916389335 kcal/mol...
Molecule 6064 has energy difference of 204355.68445477003 kcal/mol; out of tolerance.
   Component bond differs by 13454.415011066614 kcal/mol...
   Component angle differs by 187995.73424592952 kcal/mol...
   Component nb differs by 233.89492981869043 kcal/mol...
   Component torsion differs by 3139.4301275926246 kcal/mol...
Molecule 6065 has energy difference of 167157.84413075369 kcal/mol; out of tolerance.
   Component bond differs by 9794.194462297857 kcal/mol...
   Component angle differs by 154747.297721206 kcal/mol...
   Component nb differs by 12.230401374472708 kcal/mol...
   Component torsion differs by 2628.582348624312 kcal/mol...
Molecule 6066 has energy difference of 182430.20115027056 kcal/mol; out of tolerance.
   Component bond differs by 12520.883139293406 kcal/mol...
   Component angle differs by 167142.88251416502 kcal/mol...
   Component nb differs by 72.0785163330849 kcal/mol...
   Component torsion differs by 2838.5140131452195 kcal/mol...
Molecule 6067 has energy difference of 82375.11778799897 kcal/mol; out of tolerance.
   Component bond differs by 6964.751059162283 kcal/mol...
   Component angle differs by 71329.6766358052 kcal/mol...
   Component torsion differs by 4083.951640208385 kcal/mol...
Molecule 6068 has energy difference of 189194.65140591018 kcal/mol; out of tolerance.
   Component bond differs by 11684.78894282659 kcal/mol...
   Component angle differs by 172057.71015580668 kcal/mol...
   Component nb differs by 21.140147639542086 kcal/mol...
   Component torsion differs by 5473.292454916451 kcal/mol...
Molecule 6069 has energy difference of 142110.53561974879 kcal/mol; out of tolerance.
   Component bond differs by 10679.913165845299 kcal/mol...
   Component angle differs by 126548.83438191739 kcal/mol...
   Component nb differs by 9.63625745686024 kcal/mol...
   Component torsion differs by 4891.424329442941 kcal/mol...
Molecule 6071 has energy difference of 90639.63246990202 kcal/mol; out of tolerance.
   Component bond differs by 6755.2561539965645 kcal/mol...
   Component angle differs by 79681.81207194492 kcal/mol...
   Component torsion differs by 4203.548853295145 kcal/mol...
Molecule 6073 has energy difference of 145106.4111143922 kcal/mol; out of tolerance.
   Component bond differs by 9099.637775086649 kcal/mol...
   Component angle differs by 133030.46956917705 kcal/mol...
   Component nb differs by 14.350615585404674 kcal/mol...
   Component torsion differs by 2990.654385713941 kcal/mol...
Molecule 6075 has energy difference of 86685.28809604133 kcal/mol; out of tolerance.
   Component bond differs by 5447.640033811043 kcal/mol...
   Component angle differs by 79130.57107434617 kcal/mol...
   Component nb differs by 6.057776691759048 kcal/mol...
   Component torsion differs by 2113.1347645758797 kcal/mol...
Molecule 6077 has energy difference of 109114.96858201409 kcal/mol; out of tolerance.
   Component bond differs by 6271.807654514236 kcal/mol...
   Component angle differs by 97430.09744121626 kcal/mol...
   Component nb differs by 7.259983358298954 kcal/mol...
   Component torsion differs by 5420.323469641895 kcal/mol...
Molecule 6078 has energy difference of 84736.75256872905 kcal/mol; out of tolerance.
   Component bond differs by 5413.515203163742 kcal/mol...
   Component angle differs by 76853.4379658986 kcal/mol...
   Component nb differs by 7.9817626153291625 kcal/mol...
   Component torsion differs by 2477.7811622820395 kcal/mol...
Molecule 6079 has energy difference of 121240.37260169939 kcal/mol; out of tolerance.
   Component bond differs by 6782.312297249622 kcal/mol...
   Component angle differs by 110597.5547549115 kcal/mol...
   Component nb differs by 15.032970431718898 kcal/mol...
   Component torsion differs by 3875.538519969974 kcal/mol...
Molecule 6081 has energy difference of 170703.679291332 kcal/mol; out of tolerance.
   Component bond differs by 10139.050234028515 kcal/mol...
   Component angle differs by 153730.2755135806 kcal/mol...
   Component nb differs by 50.006605872892116 kcal/mol...
   Component torsion differs by 6884.36014959576 kcal/mol...
Molecule 6083 has energy difference of 108627.30612999697 kcal/mol; out of tolerance.
   Component bond differs by 6306.04749752319 kcal/mol...
   Component angle differs by 97314.09392898205 kcal/mol...
   Component torsion differs by 5009.700643455101 kcal/mol...
Molecule 6085 has energy difference of 55080.42797027947 kcal/mol; out of tolerance.
   Component bond differs by 3788.1993066905666 kcal/mol...
   Component angle differs by 47303.18195104627 kcal/mol...
   Component torsion differs by 3988.231961378934 kcal/mol...
Molecule 6086 has energy difference of 115709.24572446056 kcal/mol; out of tolerance.
   Component bond differs by 7942.701734542181 kcal/mol...
   Component angle differs by 106204.15406612906 kcal/mol...
   Component nb differs by 101.00531733331917 kcal/mol...
   Component torsion differs by 1663.395241122628 kcal/mol...
Molecule 6088 has energy difference of 75442.339997047 kcal/mol; out of tolerance.
   Component bond differs by 4627.865400053523 kcal/mol...
   Component angle differs by 70040.41918406748 kcal/mol...
   Component nb differs by 7.509999499862597 kcal/mol...
   Component torsion differs by 781.5654124258772 kcal/mol...
Molecule 6089 has energy difference of 55517.79339748575 kcal/mol; out of tolerance.
   Component bond differs by 3744.489345778902 kcal/mol...
   Component angle differs by 50471.26350169926 kcal/mol...
   Component torsion differs by 1305.4517184792937 kcal/mol...
Molecule 6091 has energy difference of 115661.21973670581 kcal/mol; out of tolerance.
   Component bond differs by 6755.873389533745 kcal/mol...
   Component angle differs by 104061.12056152559 kcal/mol...
   Component nb differs by 6.333921948240148 kcal/mol...
   Component torsion differs by 4850.55970759473 kcal/mol...
Molecule 6093 has energy difference of 121438.55677407992 kcal/mol; out of tolerance.
   Component bond differs by 6467.455474132236 kcal/mol...
   Component angle differs by 111249.22027885857 kcal/mol...
   Component nb differs by 34.62826665865219 kcal/mol...
   Component torsion differs by 3756.5092877477605 kcal/mol...
Molecule 6094 has energy difference of 65022.85605012246 kcal/mol; out of tolerance.
   Component bond differs by 4242.583990466268 kcal/mol...
   Component angle differs by 56763.749870417225 kcal/mol...
   Component nb differs by 5.17567011418772 kcal/mol...
   Component torsion differs by 4021.697859353146 kcal/mol...
Molecule 6097 has energy difference of 141224.72425823865 kcal/mol; out of tolerance.
   Component bond differs by 7362.067035771985 kcal/mol...
   Component angle differs by 129026.65721845574 kcal/mol...
   Component nb differs by 5.686054994553375 kcal/mol...
   Component torsion differs by 4841.686059005474 kcal/mol...
Molecule 6098 has energy difference of 88401.91565868891 kcal/mol; out of tolerance.
   Component bond differs by 6374.19628202202 kcal/mol...
   Component angle differs by 76482.9037898908 kcal/mol...
   Component torsion differs by 5543.4266038059395 kcal/mol...
Molecule 6101 has energy difference of 118858.68702774822 kcal/mol; out of tolerance.
   Component bond differs by 6447.689474826523 kcal/mol...
   Component angle differs by 111513.68430612315 kcal/mol...
   Component nb differs by 299.69591432553847 kcal/mol...
   Component torsion differs by 1197.0091611241091 kcal/mol...
Molecule 6102 has energy difference of 23712.54554203321 kcal/mol; out of tolerance.
   Component bond differs by 1779.1127167993461 kcal/mol...
   Component angle differs by 21902.901688112 kcal/mol...
   Component torsion differs by 30.914999997540995 kcal/mol...
Molecule 6103 has energy difference of 65033.673897219065 kcal/mol; out of tolerance.
   Component bond differs by 3770.092694556413 kcal/mol...
   Component angle differs by 56358.633869146 kcal/mol...
   Component torsion differs by 4903.781121752078 kcal/mol...
Molecule 6108 has energy difference of 158380.7367997803 kcal/mol; out of tolerance.
   Component bond differs by 10684.752637228132 kcal/mol...
   Component angle differs by 141966.83685704804 kcal/mol...
   Component nb differs by 85.15065785367632 kcal/mol...
   Component torsion differs by 5814.29796335778 kcal/mol...
Molecule 6109 has energy difference of 23552.4418055462 kcal/mol; out of tolerance.
   Component bond differs by 1618.3472184037782 kcal/mol...
   Component angle differs by 21902.973135888158 kcal/mol...
   Component torsion differs by 31.48498744065807 kcal/mol...
Molecule 6110 has energy difference of 135001.97972940607 kcal/mol; out of tolerance.
   Component bond differs by 8783.659357564153 kcal/mol...
   Component angle differs by 118707.57962088987 kcal/mol...
   Component nb differs by 38.71382999228082 kcal/mol...
   Component torsion differs by 7549.4545809443025 kcal/mol...
Molecule 6112 has energy difference of 24890.01105826807 kcal/mol; out of tolerance.
   Component bond differs by 1841.327463079081 kcal/mol...
   Component angle differs by 23012.647284176415 kcal/mol...
   Component torsion differs by 37.57587170413906 kcal/mol...
Molecule 6113 has energy difference of 93629.23642391541 kcal/mol; out of tolerance.
   Component bond differs by 5699.037368560407 kcal/mol...
   Component angle differs by 85403.71899652485 kcal/mol...
   Component torsion differs by 2527.6412054894076 kcal/mol...
Molecule 6116 has energy difference of 70935.43518528405 kcal/mol; out of tolerance.
   Component bond differs by 3698.1736437690383 kcal/mol...
   Component angle differs by 65442.605154176155 kcal/mol...
   Component nb differs by 5.3433143063271045 kcal/mol...
   Component torsion differs by 1799.9997016451973 kcal/mol...
Molecule 6118 has energy difference of 131547.67396695004 kcal/mol; out of tolerance.
   Component bond differs by 9700.374436379965 kcal/mol...
   Component angle differs by 116939.10049392561 kcal/mol...
   Component nb differs by 30.734907211635832 kcal/mol...
   Component torsion differs by 4938.93394385611 kcal/mol...
Molecule 6119 has energy difference of 41626.26057525953 kcal/mol; out of tolerance.
   Component bond differs by 2151.9676452332305 kcal/mol...
   Component angle differs by 39478.35395158727 kcal/mol...
   Component nb differs by 4.060866126828649 kcal/mol...
Molecule 6121 has energy difference of 111690.7313082515 kcal/mol; out of tolerance.
   Component bond differs by 6286.208340860903 kcal/mol...
   Component angle differs by 102910.36841649817 kcal/mol...
   Component nb differs by 16.64634312647841 kcal/mol...
   Component torsion differs by 2510.800894018908 kcal/mol...
Molecule 6122 has energy difference of 117034.79433344593 kcal/mol; out of tolerance.
   Component bond differs by 6610.855046090067 kcal/mol...
   Component angle differs by 108578.46940231249 kcal/mol...
   Component nb differs by 11.167973128452147 kcal/mol...
   Component torsion differs by 1856.637858171823 kcal/mol...
Molecule 6124 has energy difference of 50247.80577039673 kcal/mol; out of tolerance.
   Component bond differs by 4172.52719066548 kcal/mol...
   Component angle differs by 46013.74648777379 kcal/mol...
   Component nb differs by 8.524060672531379 kcal/mol...
   Component torsion differs by 70.05615262999783 kcal/mol...
Molecule 6125 has energy difference of 47879.549755559994 kcal/mol; out of tolerance.
   Component bond differs by 3574.1249890549457 kcal/mol...
   Component angle differs by 41798.065925123825 kcal/mol...
   Component torsion differs by 2509.391159869154 kcal/mol...
Molecule 6126 has energy difference of 71183.32542735302 kcal/mol; out of tolerance.
   Component bond differs by 5601.761196327747 kcal/mol...
   Component angle differs by 63974.00178641486 kcal/mol...
   Component torsion differs by 1606.8580318765262 kcal/mol...
Molecule 6127 has energy difference of 73072.67278358868 kcal/mol; out of tolerance.
   Component bond differs by 5001.661999499405 kcal/mol...
   Component angle differs by 67915.69853836334 kcal/mol...
   Component nb differs by 7.8531959750805935 kcal/mol...
   Component torsion differs by 163.16544170102534 kcal/mol...
Molecule 6130 has energy difference of 52345.88005946602 kcal/mol; out of tolerance.
   Component bond differs by 3866.684789908831 kcal/mol...
   Component angle differs by 46329.19398236015 kcal/mol...
   Component torsion differs by 2153.4895916707897 kcal/mol...
Molecule 6135 has energy difference of 94516.66411450507 kcal/mol; out of tolerance.
   Component bond differs by 5519.532929591108 kcal/mol...
   Component angle differs by 86864.54431620624 kcal/mol...
   Component nb differs by 28.693834419486237 kcal/mol...
   Component torsion differs by 2161.280703127191 kcal/mol...
Molecule 6136 has energy difference of 64670.18722170331 kcal/mol; out of tolerance.
   Component bond differs by 4522.482694418515 kcal/mol...
   Component angle differs by 56961.74627860984 kcal/mol...
   Component nb differs by 7.94115808249487 kcal/mol...
   Component torsion differs by 3193.8994067574417 kcal/mol...
Molecule 6137 has energy difference of 143876.75113301777 kcal/mol; out of tolerance.
   Component bond differs by 8956.030130689109 kcal/mol...
   Component angle differs by 128145.12531523388 kcal/mol...
   Component nb differs by 19.615944399629562 kcal/mol...
   Component torsion differs by 6795.211631494417 kcal/mol...
Molecule 6138 has energy difference of 69931.14429793063 kcal/mol; out of tolerance.
   Component bond differs by 4148.351442996902 kcal/mol...
   Component angle differs by 63388.6235649241 kcal/mol...
   Component nb differs by 5.798621466522949 kcal/mol...
   Component torsion differs by 2399.967911476139 kcal/mol...
Molecule 6140 has energy difference of 100937.14527336178 kcal/mol; out of tolerance.
   Component bond differs by 4944.478758480641 kcal/mol...
   Component angle differs by 93768.54477562862 kcal/mol...
   Component nb differs by 11.933899439515542 kcal/mol...
   Component torsion differs by 2236.0556386920407 kcal/mol...
Molecule 6141 has energy difference of 142804.76407575584 kcal/mol; out of tolerance.
   Component bond differs by 7668.564758394871 kcal/mol...
   Component angle differs by 129525.84031318128 kcal/mol...
   Component torsion differs by 5612.408797828342 kcal/mol...
Molecule 6142 has energy difference of 90246.33198399817 kcal/mol; out of tolerance.
   Component bond differs by 5141.692156690798 kcal/mol...
   Component angle differs by 80496.09077508555 kcal/mol...
   Component nb differs by 28.252108330728444 kcal/mol...
   Component torsion differs by 4636.801160552541 kcal/mol...
Molecule 6144 has energy difference of 102761.88122169331 kcal/mol; out of tolerance.
   Component bond differs by 6120.490809224854 kcal/mol...
   Component angle differs by 92189.20679064047 kcal/mol...
   Component nb differs by 11.887299942144404 kcal/mol...
   Component torsion differs by 4464.070921770134 kcal/mol...
Molecule 6145 has energy difference of 93079.75919536657 kcal/mol; out of tolerance.
   Component bond differs by 5836.181689737792 kcal/mol...
   Component angle differs by 85801.3302027477 kcal/mol...
   Component nb differs by 9.108641579916636 kcal/mol...
   Component torsion differs by 1451.3559444609805 kcal/mol...
Molecule 6147 has energy difference of 71047.12041810229 kcal/mol; out of tolerance.
   Component bond differs by 4688.942573273146 kcal/mol...
   Component angle differs by 61237.969218803606 kcal/mol...
   Component torsion differs by 5121.929417109104 kcal/mol...
Molecule 6150 has energy difference of 106341.0460667831 kcal/mol; out of tolerance.
   Component bond differs by 8010.552496942625 kcal/mol...
   Component angle differs by 92709.2255737016 kcal/mol...
   Component nb differs by 11.645027570132186 kcal/mol...
   Component torsion differs by 5632.913023709029 kcal/mol...
Molecule 6153 has energy difference of 67202.50386240837 kcal/mol; out of tolerance.
   Component bond differs by 5195.44031423721 kcal/mol...
   Component angle differs by 60549.66688373017 kcal/mol...
   Component torsion differs by 1460.5121896661215 kcal/mol...
Molecule 6154 has energy difference of 96556.24669142364 kcal/mol; out of tolerance.
   Component bond differs by 4278.974687528189 kcal/mol...
   Component angle differs by 91558.25261249654 kcal/mol...
   Component nb differs by 9.237997818971536 kcal/mol...
   Component torsion differs by 728.2573892178772 kcal/mol...
Molecule 6155 has energy difference of 129627.91361956311 kcal/mol; out of tolerance.
   Component bond differs by 9161.333671185645 kcal/mol...
   Component angle differs by 115532.84948028927 kcal/mol...
   Component nb differs by 11.129522195232623 kcal/mol...
   Component torsion differs by 4944.859990283424 kcal/mol...
Molecule 6156 has energy difference of 68989.86855223124 kcal/mol; out of tolerance.
   Component bond differs by 4921.929891303283 kcal/mol...
   Component angle differs by 61341.00760137057 kcal/mol...
   Component torsion differs by 2728.9990928834163 kcal/mol...
Molecule 6158 has energy difference of 85335.23318266508 kcal/mol; out of tolerance.
   Component bond differs by 5269.141712848222 kcal/mol...
   Component angle differs by 74538.27457613943 kcal/mol...
   Component nb differs by 14.17709374630688 kcal/mol...
   Component torsion differs by 5541.993987423728 kcal/mol...
Molecule 6159 has energy difference of 129622.05806588245 kcal/mol; out of tolerance.
   Component bond differs by 7263.905498516568 kcal/mol...
   Component angle differs by 117759.60179850871 kcal/mol...
   Component nb differs by 30.4390330201603 kcal/mol...
   Component torsion differs by 4628.989801877333 kcal/mol...
Molecule 6162 has energy difference of 128085.89893575337 kcal/mol; out of tolerance.
   Component bond differs by 8291.255058469103 kcal/mol...
   Component angle differs by 114527.95658331993 kcal/mol...
   Component nb differs by 30.354694246794264 kcal/mol...
   Component torsion differs by 5297.0419882111155 kcal/mol...
Molecule 6166 has energy difference of 65481.59443217635 kcal/mol; out of tolerance.
   Component bond differs by 3911.650903411627 kcal/mol...
   Component angle differs by 58375.4721441087 kcal/mol...
   Component torsion differs by 3195.964577667424 kcal/mol...
Molecule 6167 has energy difference of 77855.77553011989 kcal/mol; out of tolerance.
   Component bond differs by 4398.789701255684 kcal/mol...
   Component angle differs by 71807.49080600517 kcal/mol...
   Component torsion differs by 1653.3465317435828 kcal/mol...
Molecule 6168 has energy difference of 92885.10664564047 kcal/mol; out of tolerance.
   Component bond differs by 5278.622223745405 kcal/mol...
   Component angle differs by 85606.31253624195 kcal/mol...
   Component nb differs by 5.99424693082831 kcal/mol...
   Component torsion differs by 2006.166132583957 kcal/mol...
Molecule 6172 has energy difference of 98245.56484848249 kcal/mol; out of tolerance.
   Component bond differs by 4953.74656050683 kcal/mol...
   Component angle differs by 91308.39683611288 kcal/mol...
   Component nb differs by 6.354275333213326 kcal/mol...
   Component torsion differs by 1989.7757271959963 kcal/mol...
Molecule 6173 has energy difference of 132491.4843201719 kcal/mol; out of tolerance.
   Component bond differs by 6942.217917127803 kcal/mol...
   Component angle differs by 120118.61870338286 kcal/mol...
   Component nb differs by 11.600256496250921 kcal/mol...
   Component torsion differs by 5442.247956157483 kcal/mol...
Molecule 6175 has energy difference of 119634.55366427728 kcal/mol; out of tolerance.
   Component bond differs by 7804.314742717123 kcal/mol...
   Component angle differs by 106842.59476313822 kcal/mol...
   Component nb differs by 17.200300188603276 kcal/mol...
   Component torsion differs by 5004.844458610556 kcal/mol...
Molecule 6176 has energy difference of 72313.8520542616 kcal/mol; out of tolerance.
   Component bond differs by 3361.173964271711 kcal/mol...
   Component angle differs by 65775.04558038895 kcal/mol...
   Component torsion differs by 3176.698038976195 kcal/mol...
Molecule 6177 has energy difference of 130395.27606458856 kcal/mol; out of tolerance.
   Component bond differs by 8388.110587277133 kcal/mol...
   Component angle differs by 118640.60514220122 kcal/mol...
   Component nb differs by 15.806009431278309 kcal/mol...
   Component torsion differs by 3382.366344541451 kcal/mol...
Molecule 6185 has energy difference of 111701.16858973155 kcal/mol; out of tolerance.
   Component bond differs by 4872.422125006473 kcal/mol...
   Component angle differs by 106749.33597077652 kcal/mol...
   Component nb differs by 4.227144296207773 kcal/mol...
   Component torsion differs by 83.6376382447657 kcal/mol...
Molecule 6188 has energy difference of 112320.53686738637 kcal/mol; out of tolerance.
   Component bond differs by 7953.623625923397 kcal/mol...
   Component angle differs by 98289.43391780418 kcal/mol...
   Component nb differs by 43.05437879216374 kcal/mol...
   Component torsion differs by 6120.533702450959 kcal/mol...
Molecule 6189 has energy difference of 98879.79986569955 kcal/mol; out of tolerance.
   Component bond differs by 5578.122788972303 kcal/mol...
   Component angle differs by 90543.52792217236 kcal/mol...
   Component nb differs by 11.520827295724967 kcal/mol...
   Component torsion differs by 2769.6699818506017 kcal/mol...
Molecule 6190 has energy difference of 62185.02345692989 kcal/mol; out of tolerance.
   Component bond differs by 4553.426843768316 kcal/mol...
   Component angle differs by 56874.28577570978 kcal/mol...
   Component nb differs by 10.922429325928807 kcal/mol...
   Component torsion differs by 768.2332667777243 kcal/mol...
Molecule 6192 has energy difference of 168500.33654593403 kcal/mol; out of tolerance.
   Component bond differs by 9616.06873544592 kcal/mol...
   Component angle differs by 154069.36014716845 kcal/mol...
   Component nb differs by 16.90945256810988 kcal/mol...
   Component torsion differs by 4831.817115887759 kcal/mol...
Molecule 6196 has energy difference of 103620.32447244287 kcal/mol; out of tolerance.
   Component bond differs by 5980.063629764661 kcal/mol...
   Component angle differs by 94141.0452934902 kcal/mol...
   Component torsion differs by 3502.4533186618937 kcal/mol...
Molecule 6198 has energy difference of 172582.89661243267 kcal/mol; out of tolerance.
   Component bond differs by 10647.619181011869 kcal/mol...
   Component angle differs by 155945.83023780573 kcal/mol...
   Component nb differs by 17.807035238741125 kcal/mol...
   Component torsion differs by 6007.25422885381 kcal/mol...
Molecule 6200 has energy difference of 126762.85031647733 kcal/mol; out of tolerance.
   Component bond differs by 7098.772074799913 kcal/mol...
   Component angle differs by 116381.5940713917 kcal/mol...
   Component nb differs by 12.13282728001483 kcal/mol...
   Component torsion differs by 3294.616997565744 kcal/mol...
Molecule 6204 has energy difference of 81303.7024058947 kcal/mol; out of tolerance.
   Component bond differs by 5380.112663036635 kcal/mol...
   Component angle differs by 72827.94326351135 kcal/mol...
   Component nb differs by 5.312296884115158 kcal/mol...
   Component torsion differs by 3100.958776230842 kcal/mol...
Molecule 6205 has energy difference of 87954.74886133401 kcal/mol; out of tolerance.
   Component bond differs by 5006.630280860488 kcal/mol...
   Component angle differs by 80060.18363956935 kcal/mol...
   Component nb differs by 10.665998673213078 kcal/mol...
   Component torsion differs by 2898.6009395773854 kcal/mol...
Molecule 6207 has energy difference of 160736.7210975735 kcal/mol; out of tolerance.
   Component bond differs by 9163.229006227142 kcal/mol...
   Component angle differs by 149412.0147800391 kcal/mol...
   Component nb differs by 27.703443598529574 kcal/mol...
   Component torsion differs by 2189.180754905773 kcal/mol...
Molecule 6208 has energy difference of 95586.62385498628 kcal/mol; out of tolerance.
   Component bond differs by 4993.493727900348 kcal/mol...
   Component angle differs by 90495.95888735076 kcal/mol...
   Component nb differs by 7.678809876150279 kcal/mol...
   Component torsion differs by 104.85004961130839 kcal/mol...
Molecule 6209 has energy difference of 104140.99400881951 kcal/mol; out of tolerance.
   Component bond differs by 6962.412734346002 kcal/mol...
   Component angle differs by 94446.97359315971 kcal/mol...
   Component nb differs by 11.134198344386508 kcal/mol...
   Component torsion differs by 2742.741879658187 kcal/mol...
Molecule 6212 has energy difference of 108652.42843094519 kcal/mol; out of tolerance.
   Component bond differs by 6557.2185700315 kcal/mol...
   Component angle differs by 98636.72240711469 kcal/mol...
   Component torsion differs by 3461.5838091176342 kcal/mol...
Molecule 6213 has energy difference of 88361.08901956271 kcal/mol; out of tolerance.
   Component bond differs by 6834.631141849836 kcal/mol...
   Component angle differs by 77323.71648760312 kcal/mol...
   Component torsion differs by 4203.5412511284185 kcal/mol...
Molecule 6214 has energy difference of 120989.9333375178 kcal/mol; out of tolerance.
   Component bond differs by 6991.835209097877 kcal/mol...
   Component angle differs by 109389.82855857708 kcal/mol...
   Component nb differs by 13.525481569872033 kcal/mol...
   Component torsion differs by 4621.7950514127215 kcal/mol...
Molecule 6216 has energy difference of 121810.3089207972 kcal/mol; out of tolerance.
   Component bond differs by 7995.378457998986 kcal/mol...
   Component angle differs by 107413.21576371638 kcal/mol...
   Component nb differs by 215.16295098246283 kcal/mol...
   Component torsion differs by 6616.877650064304 kcal/mol...
Molecule 6218 has energy difference of 167611.23038826388 kcal/mol; out of tolerance.
   Component bond differs by 9171.319799409253 kcal/mol...
   Component angle differs by 158237.4134044408 kcal/mol...
   Component nb differs by 205.44774089947634 kcal/mol...
   Component torsion differs by 407.94492531329337 kcal/mol...
Molecule 6219 has energy difference of 109662.3514191348 kcal/mol; out of tolerance.
   Component bond differs by 7005.682461136225 kcal/mol...
   Component angle differs by 97279.23204923865 kcal/mol...
   Component torsion differs by 5376.086040593739 kcal/mol...
Molecule 6222 has energy difference of 108332.42088255048 kcal/mol; out of tolerance.
   Component bond differs by 6916.127914535803 kcal/mol...
   Component angle differs by 99010.07558069301 kcal/mol...
   Component nb differs by 24.304972423067987 kcal/mol...
   Component torsion differs by 2430.5223597447393 kcal/mol...
Molecule 6223 has energy difference of 134995.03120459028 kcal/mol; out of tolerance.
   Component bond differs by 7847.664925269392 kcal/mol...
   Component angle differs by 122548.98089917756 kcal/mol...
   Component nb differs by 23.270287435988354 kcal/mol...
   Component torsion differs by 4621.655667579296 kcal/mol...
Molecule 6224 has energy difference of 78574.4718257793 kcal/mol; out of tolerance.
   Component bond differs by 5382.512895492338 kcal/mol...
   Component angle differs by 70686.5420929123 kcal/mol...
   Component torsion differs by 2508.9123562987415 kcal/mol...
Molecule 6227 has energy difference of 34698.68008004003 kcal/mol; out of tolerance.
   Component bond differs by 2399.7445719711955 kcal/mol...
   Component angle differs by 30705.396614746536 kcal/mol...
   Component nb differs by 6.427048055087527 kcal/mol...
   Component torsion differs by 1599.965941377388 kcal/mol...
Molecule 6228 has energy difference of 82621.52617916997 kcal/mol; out of tolerance.
   Component bond differs by 3589.0528234597946 kcal/mol...
   Component angle differs by 78840.72280774543 kcal/mol...
   Component nb differs by 27.546427555263755 kcal/mol...
   Component torsion differs by 219.2969755200037 kcal/mol...
Molecule 6229 has energy difference of 132184.04576864117 kcal/mol; out of tolerance.
   Component bond differs by 8949.270551536449 kcal/mol...
   Component angle differs by 118851.54691054963 kcal/mol...
   Component torsion differs by 4383.688733448458 kcal/mol...
Molecule 6234 has energy difference of 28609.147825136904 kcal/mol; out of tolerance.
   Component bond differs by 2463.4178056026076 kcal/mol...
   Component angle differs by 24723.871872271702 kcal/mol...
   Component torsion differs by 1421.7220498568356 kcal/mol...
Molecule 6235 has energy difference of 97796.40999985267 kcal/mol; out of tolerance.
   Component bond differs by 5718.2567812330635 kcal/mol...
   Component angle differs by 89428.32684266406 kcal/mol...
   Component nb differs by 13.827498995565936 kcal/mol...
   Component torsion differs by 2663.6538749511064 kcal/mol...
Molecule 6237 has energy difference of 123390.33569145609 kcal/mol; out of tolerance.
   Component bond differs by 8061.961469031174 kcal/mol...
   Component angle differs by 111769.24684949682 kcal/mol...
   Component nb differs by 20.213615962969893 kcal/mol...
   Component torsion differs by 3579.3409888910796 kcal/mol...
Molecule 6238 has energy difference of 126442.96713362257 kcal/mol; out of tolerance.
   Component bond differs by 8169.66070439941 kcal/mol...
   Component angle differs by 116308.32595197913 kcal/mol...
   Component nb differs by 19.948301609993898 kcal/mol...
   Component torsion differs by 1984.9287788540184 kcal/mol...
Molecule 6242 has energy difference of 125668.79640388595 kcal/mol; out of tolerance.
   Component bond differs by 6897.998297148567 kcal/mol...
   Component angle differs by 114733.61379883053 kcal/mol...
   Component nb differs by 5.152333791937742 kcal/mol...
   Component torsion differs by 4042.3366416988 kcal/mol...
Molecule 6246 has energy difference of 158026.2911442789 kcal/mol; out of tolerance.
   Component bond differs by 10647.283453001837 kcal/mol...
   Component angle differs by 141551.62339561142 kcal/mol...
   Component nb differs by 9.738024118301926 kcal/mol...
   Component torsion differs by 5837.12231978395 kcal/mol...
Molecule 6247 has energy difference of 50852.82363991421 kcal/mol; out of tolerance.
   Component bond differs by 3031.933208095553 kcal/mol...
   Component angle differs by 45036.74946599704 kcal/mol...
   Component torsion differs by 2787.999771336041 kcal/mol...
Molecule 6249 has energy difference of 62079.6122841669 kcal/mol; out of tolerance.
   Component bond differs by 4443.792917067608 kcal/mol...
   Component angle differs by 57378.150772106565 kcal/mol...
   Component torsion differs by 257.42880694018504 kcal/mol...
Molecule 6250 has energy difference of 91085.06574555734 kcal/mol; out of tolerance.
   Component bond differs by 5534.144838496377 kcal/mol...
   Component angle differs by 83061.68905231453 kcal/mol...
   Component nb differs by 4.4128725954737735 kcal/mol...
   Component torsion differs by 2493.6447273419085 kcal/mol...
Molecule 6252 has energy difference of 72048.1228215096 kcal/mol; out of tolerance.
   Component bond differs by 4809.934832787403 kcal/mol...
   Component angle differs by 62828.16449187401 kcal/mol...
   Component torsion differs by 4412.885290105198 kcal/mol...
Molecule 6253 has energy difference of 111414.88941579248 kcal/mol; out of tolerance.
   Component bond differs by 7765.310819168818 kcal/mol...
   Component angle differs by 99370.84965226636 kcal/mol...
   Component nb differs by 8.085082372977249 kcal/mol...
   Component torsion differs by 4286.8140267302815 kcal/mol...
Molecule 6254 has energy difference of 106434.37310735843 kcal/mol; out of tolerance.
   Component bond differs by 7478.213078307112 kcal/mol...
   Component angle differs by 94209.77092862387 kcal/mol...
   Component torsion differs by 4745.181600184317 kcal/mol...
Molecule 6256 has energy difference of 76735.15190962395 kcal/mol; out of tolerance.
   Component bond differs by 4740.810382133462 kcal/mol...
   Component angle differs by 70392.53599441622 kcal/mol...
   Component nb differs by 4.946831110251065 kcal/mol...
   Component torsion differs by 1606.7523641845078 kcal/mol...
Molecule 6257 has energy difference of 84226.88078898867 kcal/mol; out of tolerance.
   Component bond differs by 3788.0119263844804 kcal/mol...
   Component angle differs by 77825.25764226078 kcal/mol...
   Component nb differs by 4.326782681448179 kcal/mol...
   Component torsion differs by 2617.93800302486 kcal/mol...
Molecule 6259 has energy difference of 204197.5282739245 kcal/mol; out of tolerance.
   Component bond differs by 10431.088708932182 kcal/mol...
   Component angle differs by 188844.3151581046 kcal/mol...
   Component nb differs by 29.43339797272013 kcal/mol...
   Component torsion differs by 4951.557804860411 kcal/mol...
Molecule 6260 has energy difference of 66722.58543842446 kcal/mol; out of tolerance.
   Component bond differs by 5337.549425765805 kcal/mol...
   Component angle differs by 60388.68199000613 kcal/mol...
   Component nb differs by 8.859683270210029 kcal/mol...
   Component torsion differs by 1005.2137059227114 kcal/mol...
Molecule 6261 has energy difference of 164141.47724715536 kcal/mol; out of tolerance.
   Component bond differs by 8637.388319864927 kcal/mol...
   Component angle differs by 152019.92871583014 kcal/mol...
   Component nb differs by 257.82795644272744 kcal/mol...
   Component torsion differs by 3741.988167903008 kcal/mol...
Molecule 6262 has energy difference of 105848.09131258336 kcal/mol; out of tolerance.
   Component bond differs by 5566.489975137428 kcal/mol...
   Component angle differs by 95489.58680204132 kcal/mol...
   Component nb differs by 7.945012576486998 kcal/mol...
   Component torsion differs by 4799.959547981102 kcal/mol...
Molecule 6263 has energy difference of 174369.32192494074 kcal/mol; out of tolerance.
   Component bond differs by 11355.916166335817 kcal/mol...
   Component angle differs by 157228.1589961441 kcal/mol...
   Component nb differs by 15.058415247963332 kcal/mol...
   Component torsion differs by 5800.305177708771 kcal/mol...
Molecule 6269 has energy difference of 72749.60776653334 kcal/mol; out of tolerance.
   Component bond differs by 4854.776197599768 kcal/mol...
   Component angle differs by 65782.5687124059 kcal/mol...
   Component nb differs by 6.922465232662319 kcal/mol...
   Component torsion differs by 2119.1853217603257 kcal/mol...
Molecule 6270 has energy difference of 118463.35572963605 kcal/mol; out of tolerance.
   Component bond differs by 7854.222182588259 kcal/mol...
   Component angle differs by 106688.79323374666 kcal/mol...
   Component nb differs by 64.64698679307413 kcal/mol...
   Component torsion differs by 3984.987300094197 kcal/mol...
Molecule 6271 has energy difference of 141419.92209843162 kcal/mol; out of tolerance.
   Component bond differs by 8344.69034213862 kcal/mol...
   Component angle differs by 130746.78129249599 kcal/mol...
   Component nb differs by 21.19371002744317 kcal/mol...
   Component torsion differs by 2349.644173824477 kcal/mol...
Molecule 6272 has energy difference of 87513.71234836584 kcal/mol; out of tolerance.
   Component bond differs by 4285.839414201484 kcal/mol...
   Component angle differs by 79228.00673706163 kcal/mol...
   Component torsion differs by 3999.944659924659 kcal/mol...
Molecule 6273 has energy difference of 105835.73775586509 kcal/mol; out of tolerance.
   Component bond differs by 3881.989282613533 kcal/mol...
   Component angle differs by 101163.42313414879 kcal/mol...
   Component nb differs by 9.672351801279943 kcal/mol...
   Component torsion differs by 799.9976909040729 kcal/mol...
Molecule 6275 has energy difference of 109418.96248103798 kcal/mol; out of tolerance.
   Component bond differs by 6503.930644915064 kcal/mol...
   Component angle differs by 97369.19641448354 kcal/mol...
   Component nb differs by 44.397820491836235 kcal/mol...
   Component torsion differs by 5590.23324213122 kcal/mol...
Molecule 6276 has energy difference of 81243.1698927869 kcal/mol; out of tolerance.
   Component bond differs by 4753.496142165066 kcal/mol...
   Component angle differs by 73951.97311483085 kcal/mol...
   Component torsion differs by 2540.4293944371902 kcal/mol...
Molecule 6284 has energy difference of 71119.1519833897 kcal/mol; out of tolerance.
   Component bond differs by 4212.0506206167065 kcal/mol...
   Component angle differs by 64486.39853067495 kcal/mol...
   Component torsion differs by 2424.013813268294 kcal/mol...
Molecule 6286 has energy difference of 58058.519579391796 kcal/mol; out of tolerance.
   Component bond differs by 3977.557863792714 kcal/mol...
   Component angle differs by 50079.92201775143 kcal/mol...
   Component torsion differs by 3999.994856291434 kcal/mol...
Molecule 6288 has energy difference of 74447.2541144594 kcal/mol; out of tolerance.
   Component bond differs by 3664.431923326242 kcal/mol...
   Component angle differs by 69936.69571310736 kcal/mol...
   Component nb differs by 5.4099756098683764 kcal/mol...
   Component torsion differs by 851.5364536356662 kcal/mol...
Molecule 6291 has energy difference of 72758.92676155696 kcal/mol; out of tolerance.
   Component bond differs by 4211.445545102767 kcal/mol...
   Component angle differs by 65311.64198956519 kcal/mol...
   Component nb differs by 16.470811118226802 kcal/mol...
   Component torsion differs by 3252.3100380072106 kcal/mol...
Molecule 6292 has energy difference of 110108.03651263898 kcal/mol; out of tolerance.
   Component bond differs by 6593.291877827551 kcal/mol...
   Component angle differs by 99580.82361608044 kcal/mol...
   Component nb differs by 7.42551266471262 kcal/mol...
   Component torsion differs by 3941.3465313956885 kcal/mol...
Molecule 6295 has energy difference of 159395.9101510832 kcal/mol; out of tolerance.
   Component bond differs by 7949.9617850008635 kcal/mol...
   Component angle differs by 148515.86587853584 kcal/mol...
   Component nb differs by 18.672027120793526 kcal/mol...
   Component torsion differs by 2948.754514667261 kcal/mol...
Molecule 6297 has energy difference of 137106.9072057209 kcal/mol; out of tolerance.
   Component bond differs by 8287.037460567528 kcal/mol...
   Component angle differs by 124800.88551800817 kcal/mol...
   Component nb differs by 19.307059364781985 kcal/mol...
   Component torsion differs by 4038.291286509988 kcal/mol...
Molecule 6298 has energy difference of 157558.6088576643 kcal/mol; out of tolerance.
   Component bond differs by 9879.62984470448 kcal/mol...
   Component angle differs by 145495.14049161712 kcal/mol...
   Component nb differs by 23.279476116879994 kcal/mol...
   Component torsion differs by 2207.1179974595893 kcal/mol...
Molecule 6300 has energy difference of 62271.1825285639 kcal/mol; out of tolerance.
   Component bond differs by 3451.306639765726 kcal/mol...
   Component angle differs by 57054.265298285194 kcal/mol...
   Component nb differs by 4.0400755451160935 kcal/mol...
   Component torsion differs by 1769.650666058095 kcal/mol...
Molecule 6301 has energy difference of 161333.80863483038 kcal/mol; out of tolerance.
   Component bond differs by 7648.628978808236 kcal/mol...
   Component angle differs by 152379.56497590087 kcal/mol...
   Component nb differs by 12.383452722316335 kcal/mol...
   Component torsion differs by 1317.9981328436352 kcal/mol...
Molecule 6302 has energy difference of 134249.8267315805 kcal/mol; out of tolerance.
   Component bond differs by 7667.016663036283 kcal/mol...
   Component angle differs by 121071.39143442566 kcal/mol...
   Component nb differs by 10.243199382082196 kcal/mol...
   Component torsion differs by 5521.66183350063 kcal/mol...
Molecule 6304 has energy difference of 110517.31868796934 kcal/mol; out of tolerance.
   Component bond differs by 6510.60069835578 kcal/mol...
   Component angle differs by 99447.6267374511 kcal/mol...
   Component torsion differs by 4561.973927661711 kcal/mol...
Molecule 6310 has energy difference of 80277.45948448485 kcal/mol; out of tolerance.
   Component bond differs by 5385.323646315612 kcal/mol...
   Component angle differs by 71234.86488425346 kcal/mol...
   Component nb differs by 4.810951703812476 kcal/mol...
   Component torsion differs by 3662.081905619581 kcal/mol...
Molecule 6311 has energy difference of 117335.11781354924 kcal/mol; out of tolerance.
   Component bond differs by 7538.511982720655 kcal/mol...
   Component angle differs by 105924.80787183363 kcal/mol...
   Component nb differs by 8.676483121984946 kcal/mol...
   Component torsion differs by 3880.4744421169216 kcal/mol...
Molecule 6313 has energy difference of 73042.89948223512 kcal/mol; out of tolerance.
   Component bond differs by 3719.5480471015444 kcal/mol...
   Component angle differs by 67519.58462416113 kcal/mol...
   Component nb differs by 8.254520822244919 kcal/mol...
   Component torsion differs by 1812.0213317946898 kcal/mol...
Molecule 6314 has energy difference of 151150.70842335947 kcal/mol; out of tolerance.
   Component bond differs by 8536.301431326603 kcal/mol...
   Component angle differs by 137002.22586149303 kcal/mol...
   Component nb differs by 4.197774152002519 kcal/mol...
   Component torsion differs by 5616.3789046918655 kcal/mol...
Molecule 6316 has energy difference of 108034.46795265016 kcal/mol; out of tolerance.
   Component bond differs by 6887.621646484429 kcal/mol...
   Component angle differs by 98487.65744393473 kcal/mol...
   Component nb differs by 9.085935025488034 kcal/mol...
   Component torsion differs by 2668.274797256481 kcal/mol...
Molecule 6318 has energy difference of 121230.07323013461 kcal/mol; out of tolerance.
   Component bond differs by 7080.893293804514 kcal/mol...
   Component angle differs by 108871.98753647527 kcal/mol...
   Component nb differs by 13.740833692841193 kcal/mol...
   Component torsion differs by 5290.933233547671 kcal/mol...
Molecule 6319 has energy difference of 86594.71495485271 kcal/mol; out of tolerance.
   Component bond differs by 4406.221185284674 kcal/mol...
   Component angle differs by 78946.22285898132 kcal/mol...
   Component torsion differs by 3244.642668701546 kcal/mol...
Molecule 6320 has energy difference of 144779.3178232029 kcal/mol; out of tolerance.
   Component bond differs by 8012.38638406903 kcal/mol...
   Component angle differs by 133466.29857435398 kcal/mol...
   Component nb differs by 16.413960884505972 kcal/mol...
   Component torsion differs by 3317.0468256644244 kcal/mol...
Molecule 6323 has energy difference of 143713.8289663846 kcal/mol; out of tolerance.
   Component bond differs by 7846.57445310032 kcal/mol...
   Component angle differs by 134896.94053274207 kcal/mol...
   Component nb differs by 33.72169828272079 kcal/mol...
   Component torsion differs by 1004.0356788249352 kcal/mol...
Molecule 6327 has energy difference of 90798.59554433572 kcal/mol; out of tolerance.
   Component bond differs by 6588.386460234399 kcal/mol...
   Component angle differs by 79312.09433559376 kcal/mol...
   Component torsion differs by 4896.6864099935 kcal/mol...
Molecule 6329 has energy difference of 81911.47628502546 kcal/mol; out of tolerance.
   Component bond differs by 5070.727926056572 kcal/mol...
   Component angle differs by 74605.50219255865 kcal/mol...
   Component nb differs by 7.899497684644423 kcal/mol...
   Component torsion differs by 2243.145664094887 kcal/mol...
Molecule 6330 has energy difference of 102026.68339579679 kcal/mol; out of tolerance.
   Component bond differs by 6092.907876696079 kcal/mol...
   Component angle differs by 95188.7854316968 kcal/mol...
   Component nb differs by 7.880833174950844 kcal/mol...
   Component torsion differs by 752.8709205788678 kcal/mol...
Molecule 6331 has energy difference of 98379.08835382739 kcal/mol; out of tolerance.
   Component bond differs by 7057.423864183024 kcal/mol...
   Component angle differs by 87134.10050748265 kcal/mol...
   Component nb differs by 6.521871679465589 kcal/mol...
   Component torsion differs by 4194.085853841187 kcal/mol...
Molecule 6332 has energy difference of 84991.45120770972 kcal/mol; out of tolerance.
   Component bond differs by 4199.716654046331 kcal/mol...
   Component angle differs by 78583.84975213533 kcal/mol...
   Component nb differs by 10.982388110777954 kcal/mol...
   Component torsion differs by 2218.8671896388414 kcal/mol...
Molecule 6333 has energy difference of 155608.91981055698 kcal/mol; out of tolerance.
   Component bond differs by 8391.608308699731 kcal/mol...
   Component angle differs by 141985.91136009948 kcal/mol...
   Component nb differs by 10.05913299643868 kcal/mol...
   Component torsion differs by 5241.4592747541865 kcal/mol...
Molecule 6334 has energy difference of 142452.5285546411 kcal/mol; out of tolerance.
   Component bond differs by 7175.462696963106 kcal/mol...
   Component angle differs by 132068.0023343076 kcal/mol...
   Component nb differs by 24.20405135010633 kcal/mol...
   Component torsion differs by 3233.267574720492 kcal/mol...
Molecule 6335 has energy difference of 171703.03085929903 kcal/mol; out of tolerance.
   Component bond differs by 10386.798990349285 kcal/mol...
   Component angle differs by 159697.29699976151 kcal/mol...
   Component nb differs by 19.11129171979911 kcal/mol...
   Component torsion differs by 1638.046160908026 kcal/mol...
Molecule 6339 has energy difference of 152551.18432378807 kcal/mol; out of tolerance.
   Component bond differs by 9106.149855734177 kcal/mol...
   Component angle differs by 140285.34677471995 kcal/mol...
   Component nb differs by 12.307490392623054 kcal/mol...
   Component torsion differs by 3171.99518372654 kcal/mol...
Molecule 6340 has energy difference of 128190.63703454526 kcal/mol; out of tolerance.
   Component bond differs by 6558.730469551375 kcal/mol...
   Component angle differs by 120694.2243244378 kcal/mol...
   Component nb differs by 6.298434825265499 kcal/mol...
   Component torsion differs by 943.980675381331 kcal/mol...
Molecule 6341 has energy difference of 77450.19844571761 kcal/mol; out of tolerance.
   Component bond differs by 4242.042752871398 kcal/mol...
   Component angle differs by 71788.99363800559 kcal/mol...
   Component nb differs by 4.969622738292854 kcal/mol...
   Component torsion differs by 1424.1316775789417 kcal/mol...
Molecule 6342 has energy difference of 92600.60474136673 kcal/mol; out of tolerance.
   Component bond differs by 6453.674206819184 kcal/mol...
   Component angle differs by 82824.55594757259 kcal/mol...
   Component nb differs by 4.408325641821199 kcal/mol...
   Component torsion differs by 3326.7829126167594 kcal/mol...
Molecule 6343 has energy difference of 98067.54146606901 kcal/mol; out of tolerance.
   Component bond differs by 6609.568472824272 kcal/mol...
   Component angle differs by 86114.54480278908 kcal/mol...
   Component torsion differs by 5342.326579515125 kcal/mol...
Molecule 6346 has energy difference of 76885.08309302368 kcal/mol; out of tolerance.
   Component bond differs by 4900.890584538021 kcal/mol...
   Component angle differs by 70084.30158462016 kcal/mol...
   Component torsion differs by 1902.1398653636018 kcal/mol...
Molecule 6347 has energy difference of 100486.07109128247 kcal/mol; out of tolerance.
   Component bond differs by 4945.452025913983 kcal/mol...
   Component angle differs by 94108.61658676734 kcal/mol...
   Component nb differs by 9.371258400960683 kcal/mol...
   Component torsion differs by 1441.3737370021192 kcal/mol...
Molecule 6348 has energy difference of 66264.52909207466 kcal/mol; out of tolerance.
   Component bond differs by 3753.404739181604 kcal/mol...
   Component angle differs by 59560.6461805183 kcal/mol...
   Component nb differs by 7.731434289378783 kcal/mol...
   Component torsion differs by 2958.2096066641197 kcal/mol...
Molecule 6350 has energy difference of 78639.48968283136 kcal/mol; out of tolerance.
   Component bond differs by 4877.014208989687 kcal/mol...
   Component angle differs by 72024.86662658115 kcal/mol...
   Component torsion differs by 1740.4118779725497 kcal/mol...
Molecule 6351 has energy difference of 122234.91969662474 kcal/mol; out of tolerance.
   Component bond differs by 7088.674970105844 kcal/mol...
   Component angle differs by 110884.65227377175 kcal/mol...
   Component torsion differs by 4264.122001074965 kcal/mol...
Molecule 6357 has energy difference of 80604.48774388547 kcal/mol; out of tolerance.
   Component bond differs by 4870.786970559663 kcal/mol...
   Component angle differs by 74915.42429316857 kcal/mol...
   Component nb differs by 6.178887808988112 kcal/mol...
   Component torsion differs by 824.4553679662139 kcal/mol...
Molecule 6359 has energy difference of 81207.50656609473 kcal/mol; out of tolerance.
   Component bond differs by 4883.103947924095 kcal/mol...
   Component angle differs by 73918.21913092239 kcal/mol...
   Component torsion differs by 2409.682169883383 kcal/mol...
Molecule 6364 has energy difference of 134695.5842961366 kcal/mol; out of tolerance.
   Component bond differs by 8375.817398096886 kcal/mol...
   Component angle differs by 123349.15775998673 kcal/mol...
   Component nb differs by 17.66222085046316 kcal/mol...
   Component torsion differs by 2988.2713589034433 kcal/mol...
Molecule 6365 has energy difference of 121079.7927496534 kcal/mol; out of tolerance.
   Component bond differs by 6113.527873449394 kcal/mol...
   Component angle differs by 111823.68436944037 kcal/mol...
   Component nb differs by 12.653717552042998 kcal/mol...
   Component torsion differs by 3155.234224315686 kcal/mol...
Molecule 6366 has energy difference of 140528.81943037466 kcal/mol; out of tolerance.
   Component bond differs by 8942.685819139062 kcal/mol...
   Component angle differs by 127055.10361260826 kcal/mol...
   Component nb differs by 31.49553068453985 kcal/mol...
   Component torsion differs by 4562.525529311837 kcal/mol...
Molecule 6368 has energy difference of 133928.02465406098 kcal/mol; out of tolerance.
   Component bond differs by 6686.924892285207 kcal/mol...
   Component angle differs by 123220.6184806208 kcal/mol...
   Component nb differs by 9.11804587453516 kcal/mol...
   Component torsion differs by 4029.599327029482 kcal/mol...
Molecule 6369 has energy difference of 110190.5392412071 kcal/mol; out of tolerance.
   Component bond differs by 6992.909103232816 kcal/mol...
   Component angle differs by 99941.6471183077 kcal/mol...
   Component nb differs by 18.400231796361588 kcal/mol...
   Component torsion differs by 3274.3832514629544 kcal/mol...
Molecule 6374 has energy difference of 130767.24856428202 kcal/mol; out of tolerance.
   Component bond differs by 5949.263742519594 kcal/mol...
   Component angle differs by 122642.59893898178 kcal/mol...
   Component nb differs by 13.515137888391264 kcal/mol...
   Component torsion differs by 2188.9010206690023 kcal/mol...
Molecule 6376 has energy difference of 125325.59926262691 kcal/mol; out of tolerance.
   Component bond differs by 7326.747876694455 kcal/mol...
   Component angle differs by 116156.41600635309 kcal/mol...
   Component nb differs by 15.152262966591977 kcal/mol...
   Component torsion differs by 1857.5876425459412 kcal/mol...
Molecule 6378 has energy difference of 175108.0909491319 kcal/mol; out of tolerance.
   Component bond differs by 10085.14080225048 kcal/mol...
   Component angle differs by 160230.11464152817 kcal/mol...
   Component nb differs by 11.546850699952753 kcal/mol...
   Component torsion differs by 4804.38235605319 kcal/mol...
Molecule 6379 has energy difference of 44627.09056627848 kcal/mol; out of tolerance.
   Component bond differs by 3298.2067812307973 kcal/mol...
   Component angle differs by 38837.567272558124 kcal/mol...
   Component nb differs by 8.640289849727216 kcal/mol...
   Component torsion differs by 2499.9568023392867 kcal/mol...
Molecule 6380 has energy difference of 109840.29905030734 kcal/mol; out of tolerance.
   Component bond differs by 5913.385359397106 kcal/mol...
   Component angle differs by 100174.6387368143 kcal/mol...
   Component torsion differs by 3754.970025688961 kcal/mol...
Molecule 6385 has energy difference of 142405.79558170427 kcal/mol; out of tolerance.
   Component bond differs by 8390.594321040444 kcal/mol...
   Component angle differs by 129618.51464376076 kcal/mol...
   Component nb differs by 54.396701943305104 kcal/mol...
   Component torsion differs by 4451.083318846359 kcal/mol...
Molecule 6386 has energy difference of 90490.40516885018 kcal/mol; out of tolerance.
   Component bond differs by 4625.425898970737 kcal/mol...
   Component angle differs by 85752.60025506857 kcal/mol...
   Component torsion differs by 115.8615882774508 kcal/mol...
Molecule 6387 has energy difference of 109460.23209129843 kcal/mol; out of tolerance.
   Component bond differs by 6430.713868154679 kcal/mol...
   Component angle differs by 99218.02488353096 kcal/mol...
   Component nb differs by 10.253216161622179 kcal/mol...
   Component torsion differs by 3821.7465557744163 kcal/mol...
Molecule 6391 has energy difference of 51095.07586519865 kcal/mol; out of tolerance.
   Component bond differs by 3347.7545794403345 kcal/mol...
   Component angle differs by 47658.30581127407 kcal/mol...
   Component torsion differs by 89.59014272441935 kcal/mol...
Molecule 6392 has energy difference of 107825.16415703991 kcal/mol; out of tolerance.
   Component bond differs by 5431.175638584489 kcal/mol...
   Component angle differs by 100972.400909043 kcal/mol...
   Component nb differs by 11.421427541658506 kcal/mol...
   Component torsion differs by 1433.0090369540749 kcal/mol...
Molecule 6393 has energy difference of 145006.6439439784 kcal/mol; out of tolerance.
   Component bond differs by 8839.449586801962 kcal/mol...
   Component angle differs by 132253.1551035426 kcal/mol...
   Component nb differs by 30.350335096089538 kcal/mol...
   Component torsion differs by 3944.3895887299223 kcal/mol...
Molecule 6394 has energy difference of 71735.0557262907 kcal/mol; out of tolerance.
   Component bond differs by 4226.215224826417 kcal/mol...
   Component angle differs by 64540.23741978509 kcal/mol...
   Component torsion differs by 2970.4970836726548 kcal/mol...
Molecule 6400 has energy difference of 156076.50875473276 kcal/mol; out of tolerance.
   Component bond differs by 8906.289563180564 kcal/mol...
   Component angle differs by 142689.43210629607 kcal/mol...
   Component nb differs by 32.09123470207096 kcal/mol...
   Component torsion differs by 4512.878319958173 kcal/mol...
Molecule 6401 has energy difference of 165200.8214806715 kcal/mol; out of tolerance.
   Component bond differs by 10086.229607665791 kcal/mol...
   Component angle differs by 149131.7900675802 kcal/mol...
   Component nb differs by 27.802608744464056 kcal/mol...
   Component torsion differs by 6010.604414169957 kcal/mol...
Molecule 6402 has energy difference of 101627.68896652818 kcal/mol; out of tolerance.
   Component bond differs by 6160.341404473185 kcal/mol...
   Component angle differs by 93588.99866267688 kcal/mol...
   Component nb differs by 7.024428519272169 kcal/mol...
   Component torsion differs by 1885.3733278973848 kcal/mol...
Molecule 6403 has energy difference of 173465.58734230103 kcal/mol; out of tolerance.
   Component bond differs by 9986.298504285363 kcal/mol...
   Component angle differs by 157441.4160874899 kcal/mol...
   Component nb differs by 11.146805416358442 kcal/mol...
   Component torsion differs by 6049.019555942138 kcal/mol...
Molecule 6406 has energy difference of 137469.3122282927 kcal/mol; out of tolerance.
   Component bond differs by 9255.942369357866 kcal/mol...
   Component angle differs by 122371.30678727997 kcal/mol...
   Component nb differs by 15.722595464885911 kcal/mol...
   Component torsion differs by 5857.785667119748 kcal/mol...
Molecule 6407 has energy difference of 119379.26520386207 kcal/mol; out of tolerance.
   Component bond differs by 8261.308491162989 kcal/mol...
   Component angle differs by 105002.91317760864 kcal/mol...
   Component nb differs by 19.188852782160396 kcal/mol...
   Component torsion differs by 6134.232387872609 kcal/mol...
Molecule 6408 has energy difference of 80522.00368287537 kcal/mol; out of tolerance.
   Component bond differs by 4643.5746115284965 kcal/mol...
   Component angle differs by 74601.37077143996 kcal/mol...
   Component nb differs by 7.015835864200743 kcal/mol...
   Component torsion differs by 1284.0741357711017 kcal/mol...
Molecule 6409 has energy difference of 110450.13830606766 kcal/mol; out of tolerance.
   Component bond differs by 5926.287982165949 kcal/mol...
   Component angle differs by 100506.77813521128 kcal/mol...
   Component nb differs by 4.626242848768583 kcal/mol...
   Component torsion differs by 4021.698431539204 kcal/mol...
Molecule 6411 has energy difference of 75681.47604405011 kcal/mol; out of tolerance.
   Component bond differs by 4686.838643825984 kcal/mol...
   Component angle differs by 67573.79613922347 kcal/mol...
   Component torsion differs by 3421.85229992556 kcal/mol...
Molecule 6412 has energy difference of 72170.1006024671 kcal/mol; out of tolerance.
   Component bond differs by 5544.128639967338 kcal/mol...
   Component angle differs by 63464.07474555824 kcal/mol...
   Component torsion differs by 3161.3475911996684 kcal/mol...
Molecule 6413 has energy difference of 108947.70949680413 kcal/mol; out of tolerance.
   Component bond differs by 6833.5643657145265 kcal/mol...
   Component angle differs by 96011.89674881112 kcal/mol...
   Component nb differs by 14.74937571286956 kcal/mol...
   Component torsion differs by 6116.99775799136 kcal/mol...
Molecule 6414 has energy difference of 32944.83797698525 kcal/mol; out of tolerance.
   Component bond differs by 2286.475235280272 kcal/mol...
   Component angle differs by 28258.06646586623 kcal/mol...
   Component torsion differs by 2399.991355716361 kcal/mol...
Molecule 6415 has energy difference of 109888.83081866808 kcal/mol; out of tolerance.
   Component bond differs by 7016.663913189641 kcal/mol...
   Component angle differs by 99861.07850969095 kcal/mol...
   Component nb differs by 10.849961607463875 kcal/mol...
   Component torsion differs by 3021.9383573949613 kcal/mol...
Molecule 6416 has energy difference of 93820.14583152487 kcal/mol; out of tolerance.
   Component bond differs by 5121.694832973799 kcal/mol...
   Component angle differs by 84686.1516296578 kcal/mol...
   Component nb differs by 5.591214114549286 kcal/mol...
   Component torsion differs by 4017.8905830078224 kcal/mol...
Molecule 6417 has energy difference of 82704.32202907432 kcal/mol; out of tolerance.
   Component bond differs by 5472.2646727470965 kcal/mol...
   Component angle differs by 74603.81973930335 kcal/mol...
   Component nb differs by 10.354305418287908 kcal/mol...
   Component torsion differs by 2638.59192244217 kcal/mol...
Molecule 6418 has energy difference of 165372.2812929398 kcal/mol; out of tolerance.
   Component bond differs by 8980.856925480883 kcal/mol...
   Component angle differs by 150753.10537717992 kcal/mol...
   Component nb differs by 26.934622073834912 kcal/mol...
   Component torsion differs by 5665.253612352804 kcal/mol...
Molecule 6421 has energy difference of 180691.7175861256 kcal/mol; out of tolerance.
   Component bond differs by 12153.642469056353 kcal/mol...
   Component angle differs by 163515.23920188053 kcal/mol...
   Component nb differs by 38.17175394651893 kcal/mol...
   Component torsion differs by 5061.007669135231 kcal/mol...
Molecule 6422 has energy difference of 121489.7587542427 kcal/mol; out of tolerance.
   Component bond differs by 7748.724766089241 kcal/mol...
   Component angle differs by 110802.90337678572 kcal/mol...
   Component nb differs by 17.860227793563805 kcal/mol...
   Component torsion differs by 2955.990839161299 kcal/mol...
Molecule 6423 has energy difference of 111200.97557236285 kcal/mol; out of tolerance.
   Component bond differs by 5817.19165863899 kcal/mol...
   Component angle differs by 103013.9307158809 kcal/mol...
   Component nb differs by 11.075679800895498 kcal/mol...
   Component torsion differs by 2380.928877643849 kcal/mol...
Molecule 6424 has energy difference of 43110.05256269327 kcal/mol; out of tolerance.
   Component bond differs by 3431.111505387174 kcal/mol...
   Component angle differs by 37285.19524856052 kcal/mol...
   Component nb differs by 6.202956013879512 kcal/mol...
   Component torsion differs by 2399.9487647594547 kcal/mol...
Molecule 6425 has energy difference of 131767.06122254586 kcal/mol; out of tolerance.
   Component bond differs by 6403.979312101871 kcal/mol...
   Component angle differs by 121565.13071918857 kcal/mol...
   Component nb differs by 14.887192212717531 kcal/mol...
   Component torsion differs by 3812.838383468123 kcal/mol...
Molecule 6426 has energy difference of 97276.4148408384 kcal/mol; out of tolerance.
   Component bond differs by 5964.828143744492 kcal/mol...
   Component angle differs by 84695.4557348136 kcal/mol...
   Component nb differs by 5.5973133990748 kcal/mol...
   Component torsion differs by 6621.728275679383 kcal/mol...
Molecule 6427 has energy difference of 70537.97878952436 kcal/mol; out of tolerance.
   Component bond differs by 5337.732655652903 kcal/mol...
   Component angle differs by 63691.42010097863 kcal/mol...
   Component nb differs by 8.450386022403336 kcal/mol...
   Component torsion differs by 1517.2764189152379 kcal/mol...
Molecule 6428 has energy difference of 76150.14983204666 kcal/mol; out of tolerance.
   Component bond differs by 4916.878820771466 kcal/mol...
   Component angle differs by 70302.42862972524 kcal/mol...
   Component nb differs by 7.081294320727022 kcal/mol...
   Component torsion differs by 937.9236758706937 kcal/mol...
Molecule 6430 has energy difference of 81969.6746549435 kcal/mol; out of tolerance.
   Component bond differs by 5091.488599530219 kcal/mol...
   Component angle differs by 76660.69218401796 kcal/mol...
   Component nb differs by 6.661183350208271 kcal/mol...
   Component torsion differs by 224.15505474554257 kcal/mol...
Molecule 6431 has energy difference of 153177.45254802986 kcal/mol; out of tolerance.
   Component bond differs by 7733.259693017709 kcal/mol...
   Component angle differs by 140125.09683058548 kcal/mol...
   Component nb differs by 22.014558410870773 kcal/mol...
   Component torsion differs by 5341.110582837559 kcal/mol...
Molecule 6433 has energy difference of 111476.15311333921 kcal/mol; out of tolerance.
   Component bond differs by 7533.40797585372 kcal/mol...
   Component angle differs by 102024.80167901785 kcal/mol...
   Component torsion differs by 1920.5736273671864 kcal/mol...
Molecule 6437 has energy difference of 62793.20931822299 kcal/mol; out of tolerance.
   Component bond differs by 3909.9949484373396 kcal/mol...
   Component angle differs by 54104.88259544978 kcal/mol...
   Component nb differs by 6.624608242720088 kcal/mol...
   Component torsion differs by 4784.956382578566 kcal/mol...
Molecule 6438 has energy difference of 81013.15852533081 kcal/mol; out of tolerance.
   Component bond differs by 5178.0848554900285 kcal/mol...
   Component angle differs by 73926.80676279413 kcal/mol...
   Component nb differs by 10.479897292071165 kcal/mol...
   Component torsion differs by 1918.7468043387107 kcal/mol...
Molecule 6439 has energy difference of 110451.32963072415 kcal/mol; out of tolerance.
   Component bond differs by 5109.623551384381 kcal/mol...
   Component angle differs by 105295.28393146754 kcal/mol...
   Component nb differs by 8.570986114524418 kcal/mol...
   Component torsion differs by 54.99313398676363 kcal/mol...
Molecule 6442 has energy difference of 126749.13021963736 kcal/mol; out of tolerance.
   Component bond differs by 7085.110885628152 kcal/mol...
   Component angle differs by 115032.67818309474 kcal/mol...
   Component nb differs by 20.696074587528244 kcal/mol...
   Component torsion differs by 4652.037225501971 kcal/mol...
Molecule 6443 has energy difference of 143140.3543976674 kcal/mol; out of tolerance.
   Component bond differs by 7560.657719220871 kcal/mol...
   Component angle differs by 131353.7376981996 kcal/mol...
   Component nb differs by 13.644193177999012 kcal/mol...
   Component torsion differs by 4239.6031734249 kcal/mol...
Molecule 6446 has energy difference of 88983.54099066174 kcal/mol; out of tolerance.
   Component bond differs by 5683.285917061491 kcal/mol...
   Component angle differs by 79892.40600087687 kcal/mol...
   Component nb differs by 10.97671115457451 kcal/mol...
   Component torsion differs by 3418.8257838779614 kcal/mol...
Molecule 6447 has energy difference of 81778.77999191519 kcal/mol; out of tolerance.
   Component bond differs by 4483.393397434915 kcal/mol...
   Component angle differs by 74103.7065828046 kcal/mol...
   Component nb differs by 8.441192899756045 kcal/mol...
   Component torsion differs by 3200.1212045754337 kcal/mol...
Molecule 6448 has energy difference of 174559.1870486563 kcal/mol; out of tolerance.
   Component bond differs by 9505.48385701991 kcal/mol...
   Component angle differs by 162446.0044957326 kcal/mol...
   Component nb differs by 16.957536415436376 kcal/mol...
   Component torsion differs by 2624.6562323192543 kcal/mol...
Molecule 6449 has energy difference of 151540.61151442886 kcal/mol; out of tolerance.
   Component bond differs by 10197.541455469453 kcal/mol...
   Component angle differs by 135544.73216901982 kcal/mol...
   Component nb differs by 13.857557824195414 kcal/mol...
   Component torsion differs by 5812.195447763819 kcal/mol...
Molecule 6450 has energy difference of 69787.12604398896 kcal/mol; out of tolerance.
   Component bond differs by 4668.779334811678 kcal/mol...
   Component angle differs by 62416.53027856705 kcal/mol...
   Component torsion differs by 2704.7567900157537 kcal/mol...
Molecule 6452 has energy difference of 88694.86947684489 kcal/mol; out of tolerance.
   Component bond differs by 4639.644094622247 kcal/mol...
   Component angle differs by 83316.47700582794 kcal/mol...
   Component nb differs by 10.237476497727593 kcal/mol...
   Component torsion differs by 748.9858528924374 kcal/mol...
Molecule 6453 has energy difference of 150101.47502934257 kcal/mol; out of tolerance.
   Component bond differs by 7951.134238250647 kcal/mol...
   Component angle differs by 139017.330446042 kcal/mol...
   Component nb differs by 23.070052911742987 kcal/mol...
   Component torsion differs by 3156.0803979617226 kcal/mol...
Molecule 6454 has energy difference of 99636.62305497302 kcal/mol; out of tolerance.
   Component bond differs by 6250.556374057466 kcal/mol...
   Component angle differs by 92722.65080925674 kcal/mol...
   Component nb differs by 27.73445444093297 kcal/mol...
   Component torsion differs by 691.1503260997671 kcal/mol...
Molecule 6455 has energy difference of 73591.85472554788 kcal/mol; out of tolerance.
   Component bond differs by 4550.394646976959 kcal/mol...
   Component angle differs by 68265.35918794849 kcal/mol...
   Component nb differs by 7.201831239175697 kcal/mol...
   Component torsion differs by 783.302721861624 kcal/mol...
Molecule 6456 has energy difference of 63555.63836847249 kcal/mol; out of tolerance.
   Component bond differs by 4728.542075922054 kcal/mol...
   Component angle differs by 56935.82376449838 kcal/mol...
   Component nb differs by 5.634460981704251 kcal/mol...
   Component torsion differs by 1896.9069890337607 kcal/mol...
Molecule 6457 has energy difference of 135229.13703742184 kcal/mol; out of tolerance.
   Component bond differs by 9615.88712723239 kcal/mol...
   Component angle differs by 121882.48773497436 kcal/mol...
   Component nb differs by 28.389253850781476 kcal/mol...
   Component torsion differs by 3759.1514290658533 kcal/mol...
Molecule 6458 has energy difference of 78953.65602629689 kcal/mol; out of tolerance.
   Component bond differs by 4226.059676986192 kcal/mol...
   Component angle differs by 73965.94664056122 kcal/mol...
   Component nb differs by 5.84898186436574 kcal/mol...
   Component torsion differs by 767.4986906138305 kcal/mol...
Molecule 6459 has energy difference of 53438.305700037614 kcal/mol; out of tolerance.
   Component bond differs by 3239.2419220338543 kcal/mol...
   Component angle differs by 48660.39229680063 kcal/mol...
   Component nb differs by 4.022720624648051 kcal/mol...
   Component torsion differs by 1542.6942018277805 kcal/mol...
Molecule 6462 has energy difference of 144849.3356143893 kcal/mol; out of tolerance.
   Component bond differs by 8349.831158146071 kcal/mol...
   Component angle differs by 135229.515897533 kcal/mol...
   Component nb differs by 20.184158705719085 kcal/mol...
   Component torsion differs by 1290.172717415939 kcal/mol...
Molecule 6463 has energy difference of 170874.1147070943 kcal/mol; out of tolerance.
   Component bond differs by 9723.251301369155 kcal/mol...
   Component angle differs by 157068.82969409387 kcal/mol...
   Component nb differs by 42.82793658246796 kcal/mol...
   Component torsion differs by 4124.861648213719 kcal/mol...
Molecule 6466 has energy difference of 135766.20301885292 kcal/mol; out of tolerance.
   Component bond differs by 7597.76369959866 kcal/mol...
   Component angle differs by 124236.74147248924 kcal/mol...
   Component nb differs by 24.389044798172726 kcal/mol...
   Component torsion differs by 3956.0868915631963 kcal/mol...
Molecule 6471 has energy difference of 105090.03899871322 kcal/mol; out of tolerance.
   Component bond differs by 5105.25145533275 kcal/mol...
   Component angle differs by 95959.73045463464 kcal/mol...
   Component nb differs by 7.042724664892814 kcal/mol...
   Component torsion differs by 4032.0998134107244 kcal/mol...
Molecule 6472 has energy difference of 122668.5454209135 kcal/mol; out of tolerance.
   Component bond differs by 6774.126783574711 kcal/mol...
   Component angle differs by 111815.29593932217 kcal/mol...
   Component nb differs by 42.236843051786536 kcal/mol...
   Component torsion differs by 4121.359541068404 kcal/mol...
Molecule 6473 has energy difference of 62906.107882557146 kcal/mol; out of tolerance.
   Component bond differs by 3540.272121202588 kcal/mol...
   Component angle differs by 56164.95604988046 kcal/mol...
   Component torsion differs by 3199.9968995652057 kcal/mol...
Molecule 6474 has energy difference of 125311.03570671625 kcal/mol; out of tolerance.
   Component bond differs by 8212.23003382926 kcal/mol...
   Component angle differs by 109516.47608591893 kcal/mol...
   Component nb differs by 6.302698376079517 kcal/mol...
   Component torsion differs by 7588.632285344165 kcal/mol...
Molecule 6475 has energy difference of 119691.67923826409 kcal/mol; out of tolerance.
   Component bond differs by 7483.2526183107675 kcal/mol...
   Component angle differs by 110237.69888845686 kcal/mol...
   Component nb differs by 11.637325357241924 kcal/mol...
   Component torsion differs by 1982.365056853691 kcal/mol...
Molecule 6480 has energy difference of 129226.65571707772 kcal/mol; out of tolerance.
   Component bond differs by 7169.687683056527 kcal/mol...
   Component angle differs by 120315.72374198202 kcal/mol...
   Component nb differs by 7.529157178308401 kcal/mol...
   Component torsion differs by 1748.7734492174645 kcal/mol...
Molecule 6481 has energy difference of 103864.89229226031 kcal/mol; out of tolerance.
   Component bond differs by 6369.632484596666 kcal/mol...
   Component angle differs by 93811.94896377258 kcal/mol...
   Component nb differs by 13.434154466923971 kcal/mol...
   Component torsion differs by 3696.74499835797 kcal/mol...
Molecule 6483 has energy difference of 141899.7962942511 kcal/mol; out of tolerance.
   Component bond differs by 8415.061668928935 kcal/mol...
   Component angle differs by 131068.80126276618 kcal/mol...
   Component nb differs by 41.16568573892073 kcal/mol...
   Component torsion differs by 2457.099048294896 kcal/mol...
Molecule 6484 has energy difference of 87131.58448410983 kcal/mol; out of tolerance.
   Component bond differs by 3549.0939734368308 kcal/mol...
   Component angle differs by 82172.80626882582 kcal/mol...
   Component torsion differs by 1413.5341509913076 kcal/mol...
Molecule 6487 has energy difference of 142442.5678868639 kcal/mol; out of tolerance.
   Component bond differs by 7885.734321275005 kcal/mol...
   Component angle differs by 128607.65718354702 kcal/mol...
   Component nb differs by 12.614378505304424 kcal/mol...
   Component torsion differs by 5961.79076054715 kcal/mol...
Molecule 6489 has energy difference of 62725.88520182656 kcal/mol; out of tolerance.
   Component bond differs by 4002.2977972223607 kcal/mol...
   Component angle differs by 54696.79755746119 kcal/mol...
   Component nb differs by 4.293975573847303 kcal/mol...
   Component torsion differs by 4031.0838227168533 kcal/mol...
Molecule 6490 has energy difference of 129880.60184528085 kcal/mol; out of tolerance.
   Component bond differs by 6597.046622184344 kcal/mol...
   Component angle differs by 122076.70569586771 kcal/mol...
   Component nb differs by 9.900226002731738 kcal/mol...
   Component torsion differs by 1216.7497532315501 kcal/mol...
Molecule 6491 has energy difference of 107263.48130993698 kcal/mol; out of tolerance.
   Component bond differs by 7202.26530687664 kcal/mol...
   Component angle differs by 93852.9515775569 kcal/mol...
   Component torsion differs by 6212.23590240425 kcal/mol...
Molecule 6495 has energy difference of 84159.57185311323 kcal/mol; out of tolerance.
   Component bond differs by 6820.053300211682 kcal/mol...
   Component angle differs by 74995.68613146181 kcal/mol...
   Component nb differs by 5.890283356897176 kcal/mol...
   Component torsion differs by 2349.722704796618 kcal/mol...
Molecule 6496 has energy difference of 39253.282583096116 kcal/mol; out of tolerance.
   Component bond differs by 3023.4308980977776 kcal/mol...
   Component angle differs by 33041.56489805957 kcal/mol...
   Component torsion differs by 3187.9917855521676 kcal/mol...
Molecule 6500 has energy difference of 109358.32661692731 kcal/mol; out of tolerance.
   Component bond differs by 7091.180096561322 kcal/mol...
   Component angle differs by 98328.90629665158 kcal/mol...
   Component nb differs by 7.676997229827922 kcal/mol...
   Component torsion differs by 3945.917220944237 kcal/mol...
Molecule 6501 has energy difference of 126236.79342673856 kcal/mol; out of tolerance.
   Component bond differs by 8532.59520469758 kcal/mol...
   Component angle differs by 116029.73173411438 kcal/mol...
   Component nb differs by 36.837702313778266 kcal/mol...
   Component torsion differs by 1711.3041902403454 kcal/mol...
Molecule 6503 has energy difference of 102933.78433624207 kcal/mol; out of tolerance.
   Component bond differs by 6059.738381236638 kcal/mol...
   Component angle differs by 91575.45142086828 kcal/mol...
   Component nb differs by 4.724658614495872 kcal/mol...
   Component torsion differs by 5303.319192751651 kcal/mol...
Molecule 6506 has energy difference of 114460.17275647892 kcal/mol; out of tolerance.
   Component bond differs by 8087.916876363941 kcal/mol...
   Component angle differs by 101612.61014743533 kcal/mol...
   Component nb differs by 11.742757277207097 kcal/mol...
   Component torsion differs by 4771.388489956847 kcal/mol...
Molecule 6507 has energy difference of 135289.34775536496 kcal/mol; out of tolerance.
   Component bond differs by 7254.06875343256 kcal/mol...
   Component angle differs by 125090.0889699181 kcal/mol...
   Component nb differs by 6.614547712828767 kcal/mol...
   Component torsion differs by 2951.804579727138 kcal/mol...
Molecule 6509 has energy difference of 110866.38501277726 kcal/mol; out of tolerance.
   Component bond differs by 6669.6356206168875 kcal/mol...
   Component angle differs by 100362.3925306047 kcal/mol...
   Component nb differs by 16.893200685701174 kcal/mol...
   Component torsion differs by 3851.250062241373 kcal/mol...
Molecule 6510 has energy difference of 150822.43831152745 kcal/mol; out of tolerance.
   Component bond differs by 9157.977300432547 kcal/mol...
   Component angle differs by 136868.70823626086 kcal/mol...
   Component nb differs by 13.796893979875868 kcal/mol...
   Component torsion differs by 4809.549668813911 kcal/mol...
Molecule 6512 has energy difference of 135687.762496226 kcal/mol; out of tolerance.
   Component bond differs by 8668.936460489424 kcal/mol...
   Component angle differs by 123464.19994480816 kcal/mol...
   Component nb differs by 20.391844617586525 kcal/mol...
   Component torsion differs by 3575.017935545965 kcal/mol...
Molecule 6518 has energy difference of 146867.64773833958 kcal/mol; out of tolerance.
   Component bond differs by 9019.37573114991 kcal/mol...
   Component angle differs by 133147.16198962327 kcal/mol...
   Component nb differs by 23.75257087816408 kcal/mol...
   Component torsion differs by 4724.862588444551 kcal/mol...
Molecule 6523 has energy difference of 39955.888412436616 kcal/mol; out of tolerance.
   Component bond differs by 2538.4567195362347 kcal/mol...
   Component angle differs by 37374.60581508423 kcal/mol...
   Component torsion differs by 42.64655454497449 kcal/mol...
Molecule 6525 has energy difference of 105903.99462084613 kcal/mol; out of tolerance.
   Component bond differs by 6578.104915920259 kcal/mol...
   Component angle differs by 94756.40696189555 kcal/mol...
   Component nb differs by 23.948017722461937 kcal/mol...
   Component torsion differs by 4593.430760752795 kcal/mol...
Molecule 6526 has energy difference of 92957.01938212801 kcal/mol; out of tolerance.
   Component bond differs by 7637.675603606291 kcal/mol...
   Component angle differs by 83051.87015799772 kcal/mol...
   Component nb differs by 32.461227119816854 kcal/mol...
   Component torsion differs by 2299.9348476438336 kcal/mol...
Molecule 6527 has energy difference of 94461.46363496517 kcal/mol; out of tolerance.
   Component bond differs by 6174.075599828369 kcal/mol...
   Component angle differs by 84330.82789155633 kcal/mol...
   Component nb differs by 7.119211797264625 kcal/mol...
   Component torsion differs by 3963.6793553777343 kcal/mol...
Molecule 6528 has energy difference of 121040.65263968385 kcal/mol; out of tolerance.
   Component bond differs by 6618.201384967782 kcal/mol...
   Component angle differs by 112459.0971883845 kcal/mol...
   Component nb differs by 11.109875876346 kcal/mol...
   Component torsion differs by 1974.4639422079078 kcal/mol...
Molecule 6529 has energy difference of 53270.441671038636 kcal/mol; out of tolerance.
   Component bond differs by 3992.628803594227 kcal/mol...
   Component angle differs by 48506.66369934139 kcal/mol...
   Component torsion differs by 770.994182416867 kcal/mol...
Molecule 6532 has energy difference of 122637.19289173813 kcal/mol; out of tolerance.
   Component bond differs by 5978.5259186023 kcal/mol...
   Component angle differs by 113523.5847117819 kcal/mol...
   Component nb differs by 4.181491131850764 kcal/mol...
   Component torsion differs by 3139.2637524857887 kcal/mol...
Molecule 6535 has energy difference of 106136.92094817034 kcal/mol; out of tolerance.
   Component bond differs by 9086.936942110746 kcal/mol...
   Component angle differs by 94034.54930551072 kcal/mol...
   Component nb differs by 47.714318932410556 kcal/mol...
   Component torsion differs by 3063.1490194812914 kcal/mol...
Molecule 6537 has energy difference of 105378.40319711532 kcal/mol; out of tolerance.
   Component bond differs by 5947.05627892723 kcal/mol...
   Component angle differs by 96511.62046085732 kcal/mol...
   Component nb differs by 11.80319092258521 kcal/mol...
   Component torsion differs by 2931.5296482533718 kcal/mol...
Molecule 6540 has energy difference of 127591.27352444119 kcal/mol; out of tolerance.
   Component bond differs by 7753.97426673283 kcal/mol...
   Component angle differs by 117933.38001236143 kcal/mol...
   Component nb differs by 17.515273492219492 kcal/mol...
   Component torsion differs by 1921.4345188391355 kcal/mol...
Molecule 6541 has energy difference of 72715.25708853483 kcal/mol; out of tolerance.
   Component bond differs by 5001.563949585907 kcal/mol...
   Component angle differs by 62691.36230040338 kcal/mol...
   Component torsion differs by 5021.673498816278 kcal/mol...
Molecule 6542 has energy difference of 90859.4710479147 kcal/mol; out of tolerance.
   Component bond differs by 5174.505169676358 kcal/mol...
   Component angle differs by 85502.17189890078 kcal/mol...
   Component nb differs by 20.186517803686804 kcal/mol...
   Component torsion differs by 202.98049714125645 kcal/mol...
Molecule 6544 has energy difference of 103315.36560000449 kcal/mol; out of tolerance.
   Component bond differs by 4291.750924974606 kcal/mol...
   Component angle differs by 97434.85799506366 kcal/mol...
   Component nb differs by 11.243631494683916 kcal/mol...
   Component torsion differs by 1600.0003114608915 kcal/mol...
Molecule 6545 has energy difference of 106853.19524428836 kcal/mol; out of tolerance.
   Component bond differs by 7142.066109040868 kcal/mol...
   Component angle differs by 96974.84487831585 kcal/mol...
   Component nb differs by 21.88900666926058 kcal/mol...
   Component torsion differs by 2758.1732636008987 kcal/mol...
Molecule 6546 has energy difference of 140746.20237079277 kcal/mol; out of tolerance.
   Component bond differs by 6855.425709089543 kcal/mol...
   Component angle differs by 131623.85216903122 kcal/mol...
   Component nb differs by 27.15003933591862 kcal/mol...
   Component torsion differs by 2294.0745320079404 kcal/mol...
Molecule 6547 has energy difference of 97673.15735563426 kcal/mol; out of tolerance.
   Component bond differs by 7080.343745422377 kcal/mol...
   Component angle differs by 87661.54243274457 kcal/mol...
   Component nb differs by 6.376314893552819 kcal/mol...
   Component torsion differs by 2937.6474923608657 kcal/mol...
Molecule 6549 has energy difference of 77676.04101943305 kcal/mol; out of tolerance.
   Component bond differs by 4066.2006480757555 kcal/mol...
   Component angle differs by 71339.67301062719 kcal/mol...
   Component nb differs by 6.99009626921003 kcal/mol...
   Component torsion differs by 2277.1574569993195 kcal/mol...
Molecule 6552 has energy difference of 163338.6519908725 kcal/mol; out of tolerance.
   Component bond differs by 10430.829764862365 kcal/mol...
   Component angle differs by 147340.0162218478 kcal/mol...
   Component nb differs by 39.247874985835274 kcal/mol...
   Component torsion differs by 5607.053879148197 kcal/mol...
Molecule 6556 has energy difference of 97818.38110808177 kcal/mol; out of tolerance.
   Component bond differs by 6132.25445156844 kcal/mol...
   Component angle differs by 89905.54700403506 kcal/mol...
   Component nb differs by 52.62347186303684 kcal/mol...
   Component torsion differs by 1833.2031243413212 kcal/mol...
Molecule 6559 has energy difference of 113274.4541910076 kcal/mol; out of tolerance.
   Component bond differs by 6876.772749009243 kcal/mol...
   Component angle differs by 104765.04194957958 kcal/mol...
   Component nb differs by 48.08138449384464 kcal/mol...
   Component torsion differs by 1680.7208769126185 kcal/mol...
Molecule 6561 has energy difference of 190925.9412270662 kcal/mol; out of tolerance.
   Component bond differs by 12090.632186192726 kcal/mol...
   Component angle differs by 177752.49145498348 kcal/mol...
   Component nb differs by 135.6979396896875 kcal/mol...
   Component torsion differs by 1218.515525579687 kcal/mol...
Molecule 6562 has energy difference of 39922.62781732146 kcal/mol; out of tolerance.
   Component bond differs by 3431.8807917114345 kcal/mol...
   Component angle differs by 34537.75577150458 kcal/mol...
   Component torsion differs by 1953.2110416139626 kcal/mol...
Molecule 6563 has energy difference of 137814.06069468148 kcal/mol; out of tolerance.
   Component bond differs by 7709.600168453211 kcal/mol...
   Component angle differs by 125185.85608678412 kcal/mol...
   Component nb differs by 9.869010104788655 kcal/mol...
   Component torsion differs by 4928.4734495489565 kcal/mol...
Molecule 6566 has energy difference of 19833.315410352596 kcal/mol; out of tolerance.
   Component bond differs by 1724.140112705131 kcal/mol...
   Component angle differs by 18078.04207943564 kcal/mol...
   Component torsion differs by 32.62438075334459 kcal/mol...
Molecule 6567 has energy difference of 122999.84049036074 kcal/mol; out of tolerance.
   Component bond differs by 7837.83321582904 kcal/mol...
   Component angle differs by 114385.78727999437 kcal/mol...
   Component nb differs by 71.23868105143413 kcal/mol...
   Component torsion differs by 847.458675588781 kcal/mol...
Molecule 6568 has energy difference of 100257.47323579344 kcal/mol; out of tolerance.
   Component bond differs by 6831.911665038762 kcal/mol...
   Component angle differs by 89498.787315196 kcal/mol...
   Component nb differs by 51.05349973846207 kcal/mol...
   Component torsion differs by 3977.827755297158 kcal/mol...
Molecule 6569 has energy difference of 91142.61841588601 kcal/mol; out of tolerance.
   Component bond differs by 6884.2638495688625 kcal/mol...
   Component angle differs by 80650.31471640417 kcal/mol...
   Component nb differs by 5.968706846874477 kcal/mol...
   Component torsion differs by 3614.008556759847 kcal/mol...
Molecule 6571 has energy difference of 129040.13236578491 kcal/mol; out of tolerance.
   Component bond differs by 8372.031565739058 kcal/mol...
   Component angle differs by 115694.70506800943 kcal/mol...
   Component nb differs by 46.18666409756291 kcal/mol...
   Component torsion differs by 5019.582396134013 kcal/mol...
Molecule 6573 has energy difference of 124485.1296792006 kcal/mol; out of tolerance.
   Component bond differs by 6218.1527389844905 kcal/mol...
   Component angle differs by 115051.37927005267 kcal/mol...
   Component nb differs by 156.90036385905196 kcal/mol...
   Component torsion differs by 3372.498034022503 kcal/mol...
Molecule 6575 has energy difference of 75577.39506622987 kcal/mol; out of tolerance.
   Component bond differs by 4948.127184473662 kcal/mol...
   Component angle differs by 65859.57345999267 kcal/mol...
   Component nb differs by 26.26053606763362 kcal/mol...
   Component torsion differs by 4795.954957831207 kcal/mol...
Molecule 6576 has energy difference of 81748.60137783697 kcal/mol; out of tolerance.
   Component bond differs by 4535.166556975554 kcal/mol...
   Component angle differs by 74218.83462624789 kcal/mol...
   Component nb differs by 6.611757278201605 kcal/mol...
   Component torsion differs by 3001.211951891713 kcal/mol...
Molecule 6577 has energy difference of 115684.5908945488 kcal/mol; out of tolerance.
   Component bond differs by 6727.891434595843 kcal/mol...
   Component angle differs by 104821.52276630628 kcal/mol...
   Component nb differs by 6.66421195771005 kcal/mol...
   Component torsion differs by 4141.840905604375 kcal/mol...
Molecule 6581 has energy difference of 88035.02787697657 kcal/mol; out of tolerance.
   Component bond differs by 5451.688090296819 kcal/mol...
   Component angle differs by 81690.36215652921 kcal/mol...
   Component nb differs by 19.87285658820559 kcal/mol...
   Component torsion differs by 912.8504867387568 kcal/mol...
Molecule 6582 has energy difference of 191496.9590016657 kcal/mol; out of tolerance.
   Component bond differs by 12025.455195446391 kcal/mol...
   Component angle differs by 174113.6789827717 kcal/mol...
   Component nb differs by 63.40871187784184 kcal/mol...
   Component torsion differs by 5421.233535325456 kcal/mol...
Molecule 6583 has energy difference of 104057.4978597464 kcal/mol; out of tolerance.
   Component bond differs by 5218.077938447158 kcal/mol...
   Component angle differs by 96004.43629941207 kcal/mol...
   Component nb differs by 19.847837562847666 kcal/mol...
   Component torsion differs by 2854.8314594500102 kcal/mol...
Molecule 6585 has energy difference of 74834.16278828616 kcal/mol; out of tolerance.
   Component bond differs by 4169.163926593371 kcal/mol...
   Component angle differs by 68847.91664732504 kcal/mol...
   Component nb differs by 4.638975407379158 kcal/mol...
   Component torsion differs by 1821.7211897751263 kcal/mol...
Molecule 6588 has energy difference of 141859.95027513886 kcal/mol; out of tolerance.
   Component bond differs by 8576.431629692475 kcal/mol...
   Component angle differs by 130325.28408956254 kcal/mol...
   Component nb differs by 19.26015119703029 kcal/mol...
   Component torsion differs by 2977.4947070808676 kcal/mol...
Molecule 6589 has energy difference of 115916.5269955687 kcal/mol; out of tolerance.
   Component bond differs by 6580.051327995459 kcal/mol...
   Component angle differs by 108433.4297845863 kcal/mol...
   Component nb differs by 9.766734184959846 kcal/mol...
   Component torsion differs by 912.8126171718786 kcal/mol...
Molecule 6592 has energy difference of 124697.31602556426 kcal/mol; out of tolerance.
   Component bond differs by 7789.003081745077 kcal/mol...
   Component angle differs by 115267.82332703788 kcal/mol...
   Component nb differs by 14.738792393193268 kcal/mol...
   Component torsion differs by 1655.2284091744923 kcal/mol...
Molecule 6593 has energy difference of 152614.20498210742 kcal/mol; out of tolerance.
   Component bond differs by 8928.776180323459 kcal/mol...
   Component angle differs by 140064.88056839164 kcal/mol...
   Component nb differs by 46.72537708832629 kcal/mol...
   Component torsion differs by 3667.273610480656 kcal/mol...
Molecule 6594 has energy difference of 122297.08601511712 kcal/mol; out of tolerance.
   Component bond differs by 7927.523201813681 kcal/mol...
   Component angle differs by 109773.02959594448 kcal/mol...
   Component nb differs by 16.281052748069676 kcal/mol...
   Component torsion differs by 4612.814270107019 kcal/mol...
Molecule 6596 has energy difference of 127228.66430985421 kcal/mol; out of tolerance.
   Component bond differs by 9284.438661650309 kcal/mol...
   Component angle differs by 114966.49441634955 kcal/mol...
   Component nb differs by 26.34620610019298 kcal/mol...
   Component torsion differs by 3004.0774379545337 kcal/mol...
Molecule 6597 has energy difference of 99712.96071562874 kcal/mol; out of tolerance.
   Component bond differs by 5155.694365790984 kcal/mol...
   Component angle differs by 92278.45165504779 kcal/mol...
   Component nb differs by 6.156761155658888 kcal/mol...
   Component torsion differs by 2284.971455945644 kcal/mol...
Molecule 6599 has energy difference of 157109.7506067033 kcal/mol; out of tolerance.
   Component bond differs by 8863.812718293619 kcal/mol...
   Component angle differs by 142036.93648415094 kcal/mol...
   Component nb differs by 9.016270862111162 kcal/mol...
   Component torsion differs by 6218.017675120857 kcal/mol...
Molecule 6601 has energy difference of 125196.43243508003 kcal/mol; out of tolerance.
   Component bond differs by 6803.954713018552 kcal/mol...
   Component angle differs by 113507.65140048203 kcal/mol...
   Component nb differs by 9.295073484097982 kcal/mol...
   Component torsion differs by 4894.121395063532 kcal/mol...
Molecule 6602 has energy difference of 80689.88572913765 kcal/mol; out of tolerance.
   Component bond differs by 4952.623888309018 kcal/mol...
   Component angle differs by 71015.58785031729 kcal/mol...
   Component torsion differs by 4720.6246798458005 kcal/mol...
Molecule 6603 has energy difference of 134011.00005925848 kcal/mol; out of tolerance.
   Component bond differs by 6415.548382224253 kcal/mol...
   Component angle differs by 124346.23641926471 kcal/mol...
   Component nb differs by 10.8058710686275 kcal/mol...
   Component torsion differs by 3260.0211288381497 kcal/mol...
Molecule 6604 has energy difference of 80423.15642005813 kcal/mol; out of tolerance.
   Component bond differs by 4238.183589075898 kcal/mol...
   Component angle differs by 71991.58040179987 kcal/mol...
   Component nb differs by 6.562637473925572 kcal/mol...
   Component torsion differs by 4199.9550666563 kcal/mol...
Molecule 6606 has energy difference of 161764.9594334454 kcal/mol; out of tolerance.
   Component bond differs by 8609.862888323238 kcal/mol...
   Component angle differs by 150454.4276917244 kcal/mol...
   Component nb differs by 21.283500301195158 kcal/mol...
   Component torsion differs by 2721.952353698945 kcal/mol...
Molecule 6608 has energy difference of 97018.26581124328 kcal/mol; out of tolerance.
   Component bond differs by 5106.408717975786 kcal/mol...
   Component angle differs by 90589.92176385467 kcal/mol...
   Component nb differs by 6.02634863665718 kcal/mol...
   Component torsion differs by 1327.9616780494684 kcal/mol...
Molecule 6612 has energy difference of 113743.5824035539 kcal/mol; out of tolerance.
   Component bond differs by 6563.038057539379 kcal/mol...
   Component angle differs by 101884.64864886379 kcal/mol...
   Component nb differs by 12.814510152934602 kcal/mol...
   Component torsion differs by 5308.710207303658 kcal/mol...
Molecule 6614 has energy difference of 158226.41514318503 kcal/mol; out of tolerance.
   Component bond differs by 9069.079294087927 kcal/mol...
   Component angle differs by 146291.86515593182 kcal/mol...
   Component nb differs by 37.904573831592174 kcal/mol...
   Component torsion differs by 2903.3752669968353 kcal/mol...
Molecule 6617 has energy difference of 178489.53349242013 kcal/mol; out of tolerance.
   Component bond differs by 9381.105592633648 kcal/mol...
   Component angle differs by 166752.09093793415 kcal/mol...
   Component nb differs by 14.118890724248777 kcal/mol...
   Component torsion differs by 2370.455852576601 kcal/mol...
Molecule 6619 has energy difference of 174577.10197383794 kcal/mol; out of tolerance.
   Component bond differs by 9353.151409981148 kcal/mol...
   Component angle differs by 161658.88062477318 kcal/mol...
   Component nb differs by 27.339341605200456 kcal/mol...
   Component torsion differs by 3592.409280688819 kcal/mol...
Molecule 6620 has energy difference of 157698.71907977862 kcal/mol; out of tolerance.
   Component bond differs by 8812.56576635489 kcal/mol...
   Component angle differs by 146376.62635325993 kcal/mol...
   Component nb differs by 36.90834367482736 kcal/mol...
   Component torsion differs by 2546.4353038385957 kcal/mol...
Molecule 6621 has energy difference of 134010.75374637847 kcal/mol; out of tolerance.
   Component bond differs by 8085.179965834567 kcal/mol...
   Component angle differs by 119749.87738512622 kcal/mol...
   Component nb differs by 13.784625900228448 kcal/mol...
   Component torsion differs by 6189.481021317922 kcal/mol...
Molecule 6625 has energy difference of 94585.68075220306 kcal/mol; out of tolerance.
   Component bond differs by 5915.289560085831 kcal/mol...
   Component angle differs by 84628.33737895043 kcal/mol...
   Component nb differs by 8.142306780723816 kcal/mol...
   Component torsion differs by 4050.196119947514 kcal/mol...
Molecule 6628 has energy difference of 130816.78896303555 kcal/mol; out of tolerance.
   Component bond differs by 8724.89521001422 kcal/mol...
   Component angle differs by 118602.89124468711 kcal/mol...
   Component nb differs by 96.89533882287013 kcal/mol...
   Component torsion differs by 3585.8978471570576 kcal/mol...
Molecule 6629 has energy difference of 148902.4407566195 kcal/mol; out of tolerance.
   Component bond differs by 9838.879007693053 kcal/mol...
   Component angle differs by 132055.0024498708 kcal/mol...
   Component nb differs by 8.603301716143998 kcal/mol...
   Component torsion differs by 7017.162600771716 kcal/mol...
Molecule 6631 has energy difference of 164979.63038120905 kcal/mol; out of tolerance.
   Component bond differs by 10747.482566805535 kcal/mol...
   Component angle differs by 152581.4455922882 kcal/mol...
   Component nb differs by 29.970060831522968 kcal/mol...
   Component torsion differs by 1680.6722829468415 kcal/mol...
Molecule 6632 has energy difference of 91706.75006388694 kcal/mol; out of tolerance.
   Component bond differs by 4589.021678075361 kcal/mol...
   Component angle differs by 85464.05804633274 kcal/mol...
   Component nb differs by 13.624924863994229 kcal/mol...
   Component torsion differs by 1667.2952643428162 kcal/mol...
Molecule 6633 has energy difference of 116874.33198486417 kcal/mol; out of tolerance.
   Component bond differs by 7551.253001699747 kcal/mol...
   Component angle differs by 102126.55124488653 kcal/mol...
   Component nb differs by 19.80743510183448 kcal/mol...
   Component torsion differs by 7216.335173379732 kcal/mol...
Molecule 6635 has energy difference of 158763.81223731596 kcal/mol; out of tolerance.
   Component bond differs by 8366.218044736279 kcal/mol...
   Component angle differs by 146739.36936542092 kcal/mol...
   Component nb differs by 12.024883578280113 kcal/mol...
   Component torsion differs by 3670.249710737057 kcal/mol...
Molecule 6637 has energy difference of 152431.9360846984 kcal/mol; out of tolerance.
   Component bond differs by 8454.714383311082 kcal/mol...
   Component angle differs by 139181.7790233739 kcal/mol...
   Component nb differs by 23.846650659442638 kcal/mol...
   Component torsion differs by 4819.289328672816 kcal/mol...
Molecule 6638 has energy difference of 154633.82784497962 kcal/mol; out of tolerance.
   Component bond differs by 8896.445050522127 kcal/mol...
   Component angle differs by 139482.5747079846 kcal/mol...
   Component nb differs by 22.14666285038584 kcal/mol...
   Component torsion differs by 6276.954749323277 kcal/mol...
Molecule 6639 has energy difference of 72055.1130546378 kcal/mol; out of tolerance.
   Component bond differs by 4466.162868014302 kcal/mol...
   Component angle differs by 65894.27706457085 kcal/mol...
   Component nb differs by 5.043253753965025 kcal/mol...
   Component torsion differs by 1699.716375806583 kcal/mol...
Molecule 6641 has energy difference of 62903.787215457145 kcal/mol; out of tolerance.
   Component bond differs by 3878.1247522610097 kcal/mol...
   Component angle differs by 57431.12497141572 kcal/mol...
   Component nb differs by 5.441736944421616 kcal/mol...
   Component torsion differs by 1599.979228724839 kcal/mol...
Molecule 6642 has energy difference of 96869.4123598177 kcal/mol; out of tolerance.
   Component bond differs by 5689.721258706852 kcal/mol...
   Component angle differs by 88269.6010488177 kcal/mol...
   Component nb differs by 7.025822104121365 kcal/mol...
   Component torsion differs by 2917.11587439728 kcal/mol...
Molecule 6647 has energy difference of 87515.82959425269 kcal/mol; out of tolerance.
   Component bond differs by 3802.5699604446527 kcal/mol...
   Component angle differs by 82718.91615189757 kcal/mol...
   Component torsion differs by 996.309277301182 kcal/mol...
Molecule 6648 has energy difference of 96538.57632881899 kcal/mol; out of tolerance.
   Component bond differs by 5907.587061927905 kcal/mol...
   Component angle differs by 86915.02434496397 kcal/mol...
   Component nb differs by 4.649722440729182 kcal/mol...
   Component torsion differs by 3720.6146443678517 kcal/mol...
Molecule 6653 has energy difference of 62798.565097022256 kcal/mol; out of tolerance.
   Component bond differs by 4011.737691283132 kcal/mol...
   Component angle differs by 57878.75813460493 kcal/mol...
   Component nb differs by 5.571974237017706 kcal/mol...
   Component torsion differs by 913.6412453712113 kcal/mol...
Molecule 6654 has energy difference of 92187.58228474976 kcal/mol; out of tolerance.
   Component bond differs by 6654.196914486027 kcal/mol...
   Component angle differs by 80191.97084917397 kcal/mol...
   Component torsion differs by 5342.6582070487775 kcal/mol...
Molecule 6658 has energy difference of 73234.98975629907 kcal/mol; out of tolerance.
   Component bond differs by 4903.414829378873 kcal/mol...
   Component angle differs by 65796.96702059262 kcal/mol...
   Component nb differs by 9.053586548181134 kcal/mol...
   Component torsion differs by 2543.661492875745 kcal/mol...
Molecule 6660 has energy difference of 75171.52892096371 kcal/mol; out of tolerance.
   Component bond differs by 4304.1679328383325 kcal/mol...
   Component angle differs by 69288.43772377665 kcal/mol...
   Component torsion differs by 1578.1897676326864 kcal/mol...
Molecule 6665 has energy difference of 82879.66627783142 kcal/mol; out of tolerance.
   Component bond differs by 4590.787065359313 kcal/mol...
   Component angle differs by 75777.2293232989 kcal/mol...
   Component torsion differs by 2512.0160685325172 kcal/mol...
Molecule 6666 has energy difference of 46993.99276004268 kcal/mol; out of tolerance.
   Component bond differs by 3597.23665120173 kcal/mol...
   Component angle differs by 41705.767561551766 kcal/mol...
   Component nb differs by 8.97185097969434 kcal/mol...
   Component torsion differs by 1699.960398268877 kcal/mol...
Molecule 6669 has energy difference of 75089.63097718495 kcal/mol; out of tolerance.
   Component bond differs by 4902.535202216094 kcal/mol...
   Component angle differs by 65433.72758814817 kcal/mol...
   Component torsion differs by 4753.7131571409545 kcal/mol...
Molecule 6670 has energy difference of 136150.51753385353 kcal/mol; out of tolerance.
   Component bond differs by 8989.304414294284 kcal/mol...
   Component angle differs by 122182.08911286354 kcal/mol...
   Component nb differs by 4.753352013110162 kcal/mol...
   Component torsion differs by 4983.877358708786 kcal/mol...
Molecule 6673 has energy difference of 155815.6027230545 kcal/mol; out of tolerance.
   Component bond differs by 7906.313876603609 kcal/mol...
   Component angle differs by 144821.44337919974 kcal/mol...
   Component nb differs by 132.07132120494526 kcal/mol...
   Component torsion differs by 3219.9167884561098 kcal/mol...
Molecule 6676 has energy difference of 151018.72587105446 kcal/mol; out of tolerance.
   Component bond differs by 9889.786558513977 kcal/mol...
   Component angle differs by 135457.4151853148 kcal/mol...
   Component nb differs by 28.068355817828646 kcal/mol...
   Component torsion differs by 5699.5924830434915 kcal/mol...
Molecule 6677 has energy difference of 132452.95440924077 kcal/mol; out of tolerance.
   Component bond differs by 7976.845839440198 kcal/mol...
   Component angle differs by 120948.91505533089 kcal/mol...
   Component nb differs by 16.87216144244936 kcal/mol...
   Component torsion differs by 3544.065675912159 kcal/mol...
Molecule 6681 has energy difference of 110168.53512406173 kcal/mol; out of tolerance.
   Component bond differs by 5674.169607012791 kcal/mol...
   Component angle differs by 102029.60712344345 kcal/mol...
   Component nb differs by 11.681782004211389 kcal/mol...
   Component torsion differs by 2476.4401756097163 kcal/mol...
Molecule 6682 has energy difference of 127467.35305886088 kcal/mol; out of tolerance.
   Component bond differs by 6102.71221082294 kcal/mol...
   Component angle differs by 118304.7053656403 kcal/mol...
   Component nb differs by 4.601770241279098 kcal/mol...
   Component torsion differs by 3064.5372526389165 kcal/mol...
Molecule 6684 has energy difference of 119695.61483906854 kcal/mol; out of tolerance.
   Component bond differs by 7419.801096701631 kcal/mol...
   Component angle differs by 107991.46975130994 kcal/mol...
   Component nb differs by 9.774532882954201 kcal/mol...
   Component torsion differs by 4294.118523939922 kcal/mol...
Molecule 6685 has energy difference of 51677.13770674459 kcal/mol; out of tolerance.
   Component bond differs by 2801.1992166311475 kcal/mol...
   Component angle differs by 48748.57223067466 kcal/mol...
   Component torsion differs by 130.14462072707627 kcal/mol...
Molecule 6686 has energy difference of 74512.41219689907 kcal/mol; out of tolerance.
   Component bond differs by 4640.466781803838 kcal/mol...
   Component angle differs by 67799.86063427718 kcal/mol...
   Component nb differs by 6.165349283011789 kcal/mol...
   Component torsion differs by 2078.2501301010607 kcal/mol...
Molecule 6688 has energy difference of 73178.41656766673 kcal/mol; out of tolerance.
   Component bond differs by 4224.375959726621 kcal/mol...
   Component angle differs by 67297.72764311184 kcal/mol...
   Component torsion differs by 1659.823394409034 kcal/mol...
Molecule 6690 has energy difference of 83228.615418053 kcal/mol; out of tolerance.
   Component bond differs by 4876.870676232778 kcal/mol...
   Component angle differs by 74571.60199716393 kcal/mol...
   Component nb differs by 7.8688229445615505 kcal/mol...
   Component torsion differs by 3788.01156760084 kcal/mol...
Molecule 6691 has energy difference of 121872.09030531692 kcal/mol; out of tolerance.
   Component bond differs by 7673.013155410344 kcal/mol...
   Component angle differs by 109882.75819924378 kcal/mol...
   Component nb differs by 9.169811348860748 kcal/mol...
   Component torsion differs by 4325.488762011658 kcal/mol...
Molecule 6692 has energy difference of 39555.641802448336 kcal/mol; out of tolerance.
   Component bond differs by 3464.9188043997106 kcal/mol...
   Component angle differs by 32898.59120829336 kcal/mol...
   Component nb differs by 7.811513695931456 kcal/mol...
   Component torsion differs by 3199.9433034512026 kcal/mol...
Molecule 6696 has energy difference of 87248.69184952538 kcal/mol; out of tolerance.
   Component bond differs by 6931.019591517784 kcal/mol...
   Component angle differs by 75367.54259221537 kcal/mol...
   Component nb differs by 15.642928151366041 kcal/mol...
   Component torsion differs by 4965.772593943594 kcal/mol...
Molecule 6699 has energy difference of 47634.871732117135 kcal/mol; out of tolerance.
   Component bond differs by 3798.2094168653457 kcal/mol...
   Component angle differs by 41545.950258453384 kcal/mol...
   Component nb differs by 9.244236959716028 kcal/mol...
   Component torsion differs by 2299.9562937581186 kcal/mol...
Molecule 6702 has energy difference of 70282.60447841762 kcal/mol; out of tolerance.
   Component bond differs by 4226.210536084922 kcal/mol...
   Component angle differs by 62877.26299918869 kcal/mol...
   Component nb differs by 5.810532031360831 kcal/mol...
   Component torsion differs by 3184.94147517535 kcal/mol...
Molecule 6705 has energy difference of 142769.629347958 kcal/mol; out of tolerance.
   Component bond differs by 7717.365273766015 kcal/mol...
   Component angle differs by 131658.03369552002 kcal/mol...
   Component nb differs by 8.457895470246488 kcal/mol...
   Component torsion differs by 3402.6882741422073 kcal/mol...
Molecule 6707 has energy difference of 107494.11473587014 kcal/mol; out of tolerance.
   Component bond differs by 7485.794835138583 kcal/mol...
   Component angle differs by 96004.29553684182 kcal/mol...
   Component nb differs by 14.493220776270965 kcal/mol...
   Component torsion differs by 4018.5175846659877 kcal/mol...
Molecule 6709 has energy difference of 145653.57171487578 kcal/mol; out of tolerance.
   Component bond differs by 8265.485926730711 kcal/mol...
   Component angle differs by 131376.7329461482 kcal/mol...
   Component nb differs by 17.543028385052672 kcal/mol...
   Component torsion differs by 6028.8958703819335 kcal/mol...
Molecule 6713 has energy difference of 79345.04665817301 kcal/mol; out of tolerance.
   Component bond differs by 4427.565562298269 kcal/mol...
   Component angle differs by 71895.57283352049 kcal/mol...
   Component torsion differs by 3020.2881474875335 kcal/mol...
Molecule 6717 has energy difference of 117526.41369912426 kcal/mol; out of tolerance.
   Component bond differs by 6704.609620998589 kcal/mol...
   Component angle differs by 106554.44662686199 kcal/mol...
   Component nb differs by 8.153677972486923 kcal/mol...
   Component torsion differs by 4275.51112923616 kcal/mol...
Molecule 6719 has energy difference of 88874.07696879935 kcal/mol; out of tolerance.
   Component bond differs by 5725.848108330492 kcal/mol...
   Component angle differs by 81211.21210218548 kcal/mol...
   Component nb differs by 4.640854305264658 kcal/mol...
   Component torsion differs by 1941.657612588628 kcal/mol...
Molecule 6720 has energy difference of 66078.97275228496 kcal/mol; out of tolerance.
   Component bond differs by 4369.795918671543 kcal/mol...
   Component angle differs by 58996.19488310094 kcal/mol...
   Component torsion differs by 2712.0223136649774 kcal/mol...
Molecule 6721 has energy difference of 216253.41860631655 kcal/mol; out of tolerance.
   Component bond differs by 12626.984795564675 kcal/mol...
   Component angle differs by 196583.83529424883 kcal/mol...
   Component nb differs by 18.157130421923096 kcal/mol...
   Component torsion differs by 7060.755646924991 kcal/mol...
Molecule 6722 has energy difference of 147528.1457786607 kcal/mol; out of tolerance.
   Component bond differs by 10418.445502462551 kcal/mol...
   Component angle differs by 134033.3875962464 kcal/mol...
   Component nb differs by 7.630022472421404 kcal/mol...
   Component torsion differs by 3083.942702424168 kcal/mol...
Molecule 6726 has energy difference of 165607.65641106048 kcal/mol; out of tolerance.
   Component bond differs by 10109.538557071868 kcal/mol...
   Component angle differs by 150896.37687224266 kcal/mol...
   Component nb differs by 24.445185295273788 kcal/mol...
   Component torsion differs by 4626.186167041237 kcal/mol...
Molecule 6727 has energy difference of 91866.01986025082 kcal/mol; out of tolerance.
   Component bond differs by 6572.626910401496 kcal/mol...
   Component angle differs by 81188.33988629392 kcal/mol...
   Component nb differs by 11.230835868915173 kcal/mol...
   Component torsion differs by 4116.2838994243075 kcal/mol...
Molecule 6729 has energy difference of 119469.51117821698 kcal/mol; out of tolerance.
   Component bond differs by 5943.388465466392 kcal/mol...
   Component angle differs by 110721.01447073859 kcal/mol...
   Component nb differs by 10.361332758428201 kcal/mol...
   Component torsion differs by 2815.4695747704195 kcal/mol...
Molecule 6730 has energy difference of 62139.237490537525 kcal/mol; out of tolerance.
   Component bond differs by 4605.673796456552 kcal/mol...
   Component angle differs by 56483.557911634336 kcal/mol...
   Component torsion differs by 1053.4536251272152 kcal/mol...
Molecule 6731 has energy difference of 74271.19943552116 kcal/mol; out of tolerance.
   Component bond differs by 4198.767271949786 kcal/mol...
   Component angle differs by 67693.82266899216 kcal/mol...
   Component nb differs by 6.340531918157015 kcal/mol...
   Component torsion differs by 2384.9500264973744 kcal/mol...
Molecule 6735 has energy difference of 88122.40971524335 kcal/mol; out of tolerance.
   Component bond differs by 5293.930075071939 kcal/mol...
   Component angle differs by 77224.46805946581 kcal/mol...
   Component torsion differs by 5607.928745979424 kcal/mol...
Molecule 6736 has energy difference of 130276.27824891305 kcal/mol; out of tolerance.
   Component bond differs by 7335.936324601446 kcal/mol...
   Component angle differs by 117116.62235588093 kcal/mol...
   Component torsion differs by 5826.1939179010915 kcal/mol...
Molecule 6737 has energy difference of 117975.3518733436 kcal/mol; out of tolerance.
   Component bond differs by 6753.164061934851 kcal/mol...
   Component angle differs by 107191.93716838156 kcal/mol...
   Component nb differs by 13.199674939681637 kcal/mol...
   Component torsion differs by 4043.4503179668704 kcal/mol...
Molecule 6740 has energy difference of 109657.6033596587 kcal/mol; out of tolerance.
   Component bond differs by 7584.855169745207 kcal/mol...
   Component angle differs by 98468.9863119 kcal/mol...
   Component nb differs by 8.100244694164466 kcal/mol...
   Component torsion differs by 3611.8621227076374 kcal/mol...
Molecule 6742 has energy difference of 61401.55669213994 kcal/mol; out of tolerance.
   Component bond differs by 3616.6850213785474 kcal/mol...
   Component angle differs by 54588.710992975866 kcal/mol...
   Component torsion differs by 3199.964720943548 kcal/mol...
Molecule 6743 has energy difference of 94000.19124546596 kcal/mol; out of tolerance.
   Component bond differs by 6482.1865952433045 kcal/mol...
   Component angle differs by 80884.35765762324 kcal/mol...
   Component nb differs by 6.821950387506444 kcal/mol...
   Component torsion differs by 6640.468942986919 kcal/mol...
Molecule 6745 has energy difference of 162153.29618192097 kcal/mol; out of tolerance.
   Component bond differs by 9764.358400331617 kcal/mol...
   Component angle differs by 146017.0995808372 kcal/mol...
   Component nb differs by 6.85372392090665 kcal/mol...
   Component torsion differs by 6378.691924673071 kcal/mol...
Molecule 6747 has energy difference of 96966.40385821025 kcal/mol; out of tolerance.
   Component bond differs by 5438.788967129818 kcal/mol...
   Component angle differs by 88352.09854082858 kcal/mol...
   Component torsion differs by 3173.727919519707 kcal/mol...
Molecule 6748 has energy difference of 121302.11861651277 kcal/mol; out of tolerance.
   Component bond differs by 6693.404125128798 kcal/mol...
   Component angle differs by 110738.02046167209 kcal/mol...
   Component nb differs by 33.19148491562121 kcal/mol...
   Component torsion differs by 3903.8855146275087 kcal/mol...
Molecule 6749 has energy difference of 127135.50385456854 kcal/mol; out of tolerance.
   Component bond differs by 7454.196612342478 kcal/mol...
   Component angle differs by 116948.73361716975 kcal/mol...
   Component nb differs by 8.768053159718809 kcal/mol...
   Component torsion differs by 2741.341678216013 kcal/mol...
Molecule 6750 has energy difference of 79963.96898526266 kcal/mol; out of tolerance.
   Component bond differs by 4557.782339994167 kcal/mol...
   Component angle differs by 70387.2095919043 kcal/mol...
   Component torsion differs by 5019.703047322728 kcal/mol...
Molecule 6751 has energy difference of 119689.99661363833 kcal/mol; out of tolerance.
   Component bond differs by 8044.456525392516 kcal/mol...
   Component angle differs by 109395.20639305173 kcal/mol...
   Component nb differs by 16.66087127413209 kcal/mol...
   Component torsion differs by 2266.9945664682277 kcal/mol...
Molecule 6754 has energy difference of 74799.05108939963 kcal/mol; out of tolerance.
   Component bond differs by 4582.476946764368 kcal/mol...
   Component angle differs by 67993.13977012 kcal/mol...
   Component nb differs by 4.272144383584502 kcal/mol...
   Component torsion differs by 2227.7065168988092 kcal/mol...
Molecule 6758 has energy difference of 110449.84002915253 kcal/mol; out of tolerance.
   Component bond differs by 5583.281488177611 kcal/mol...
   Component angle differs by 100758.88150885208 kcal/mol...
   Component nb differs by 9.267859482726726 kcal/mol...
   Component torsion differs by 4116.944891605577 kcal/mol...
Molecule 6759 has energy difference of 82060.74608545381 kcal/mol; out of tolerance.
   Component bond differs by 6374.607200880259 kcal/mol...
   Component angle differs by 73102.62117457479 kcal/mol...
   Component nb differs by 5.564799695071822 kcal/mol...
   Component torsion differs by 2589.082509693845 kcal/mol...
Molecule 6760 has energy difference of 112650.12931716804 kcal/mol; out of tolerance.
   Component bond differs by 6377.43963696735 kcal/mol...
   Component angle differs by 101566.30155447376 kcal/mol...
   Component nb differs by 6.784121198882492 kcal/mol...
   Component torsion differs by 4713.172246925814 kcal/mol...
Molecule 6761 has energy difference of 104742.43622309375 kcal/mol; out of tolerance.
   Component bond differs by 6721.282112087708 kcal/mol...
   Component angle differs by 95305.51135138093 kcal/mol...
   Component nb differs by 5.04140611804047 kcal/mol...
   Component torsion differs by 2720.684165743167 kcal/mol...
Molecule 6767 has energy difference of 75504.08404050262 kcal/mol; out of tolerance.
   Component bond differs by 5136.761463290859 kcal/mol...
   Component angle differs by 68867.94358281691 kcal/mol...
   Component torsion differs by 1499.431542640669 kcal/mol...
Molecule 6768 has energy difference of 159170.3050846021 kcal/mol; out of tolerance.
   Component bond differs by 9071.858712787349 kcal/mol...
   Component angle differs by 142265.87566947957 kcal/mol...
   Component nb differs by 6.801542679053771 kcal/mol...
   Component torsion differs by 7839.372245014215 kcal/mol...
Molecule 6770 has energy difference of 74100.93012637939 kcal/mol; out of tolerance.
   Component bond differs by 4812.623610548912 kcal/mol...
   Component angle differs by 66265.01317106588 kcal/mol...
   Component torsion differs by 3021.720761812494 kcal/mol...
Molecule 6772 has energy difference of 97542.64745739632 kcal/mol; out of tolerance.
   Component bond differs by 8257.83035120115 kcal/mol...
   Component angle differs by 84142.44977790592 kcal/mol...
   Component torsion differs by 5144.828914414034 kcal/mol...
Molecule 6774 has energy difference of 143118.1199970071 kcal/mol; out of tolerance.
   Component bond differs by 8074.723260962091 kcal/mol...
   Component angle differs by 131323.94278409725 kcal/mol...
   Component nb differs by 37.72434633308752 kcal/mol...
   Component torsion differs by 3757.1782982808404 kcal/mol...
Molecule 6775 has energy difference of 70426.58155136576 kcal/mol; out of tolerance.
   Component bond differs by 3886.5494463059144 kcal/mol...
   Component angle differs by 62730.12877714172 kcal/mol...
   Component torsion differs by 3808.2687891953974 kcal/mol...
Molecule 6776 has energy difference of 119522.53002802306 kcal/mol; out of tolerance.
   Component bond differs by 8972.425630402571 kcal/mol...
   Component angle differs by 106827.05071537389 kcal/mol...
   Component nb differs by 12.088354262180573 kcal/mol...
   Component torsion differs by 3735.142036508791 kcal/mol...
Molecule 6781 has energy difference of 103200.33789562985 kcal/mol; out of tolerance.
   Component bond differs by 5666.94644721548 kcal/mol...
   Component angle differs by 93740.80610513367 kcal/mol...
   Component nb differs by 38.8513507227621 kcal/mol...
   Component torsion differs by 3831.4366940034674 kcal/mol...
Molecule 6783 has energy difference of 138888.21982378626 kcal/mol; out of tolerance.
   Component bond differs by 8044.722661642745 kcal/mol...
   Component angle differs by 123172.64421989402 kcal/mol...
   Component nb differs by 4.672540297005638 kcal/mol...
   Component torsion differs by 7675.525482546509 kcal/mol...
Molecule 6784 has energy difference of 163390.40643039346 kcal/mol; out of tolerance.
   Component bond differs by 8734.332840877152 kcal/mol...
   Component angle differs by 151066.85714697817 kcal/mol...
   Component nb differs by 5.563829861168119 kcal/mol...
   Component torsion differs by 3594.780272399284 kcal/mol...
Molecule 6785 has energy difference of 143167.38579758976 kcal/mol; out of tolerance.
   Component bond differs by 8927.267160029885 kcal/mol...
   Component angle differs by 126472.13602035186 kcal/mol...
   Component nb differs by 6.4838609638808276 kcal/mol...
   Component torsion differs by 7774.466478171895 kcal/mol...
Molecule 6786 has energy difference of 75384.97446737226 kcal/mol; out of tolerance.
   Component bond differs by 5389.027493867617 kcal/mol...
   Component angle differs by 67939.52942713638 kcal/mol...
   Component nb differs by 31.361977986398735 kcal/mol...
   Component torsion differs by 2087.7795243546648 kcal/mol...
Molecule 6790 has energy difference of 93497.43658105213 kcal/mol; out of tolerance.
   Component bond differs by 5878.87854963685 kcal/mol...
   Component angle differs by 83513.19960403255 kcal/mol...
   Component nb differs by 10.240006750999916 kcal/mol...
   Component torsion differs by 4115.598434133739 kcal/mol...
Molecule 6792 has energy difference of 106417.67240565615 kcal/mol; out of tolerance.
   Component bond differs by 4712.348607750809 kcal/mol...
   Component angle differs by 98393.60511422 kcal/mol...
   Component nb differs by 9.969748626751848 kcal/mol...
   Component torsion differs by 3321.688432312088 kcal/mol...
Molecule 6794 has energy difference of 133770.48377549765 kcal/mol; out of tolerance.
   Component bond differs by 6511.009356607906 kcal/mol...
   Component angle differs by 124895.43582990629 kcal/mol...
   Component nb differs by 33.95768416446011 kcal/mol...
   Component torsion differs by 2397.996273147898 kcal/mol...
Molecule 6795 has energy difference of 118480.925229688 kcal/mol; out of tolerance.
   Component bond differs by 5930.103486886045 kcal/mol...
   Component angle differs by 110820.99742042349 kcal/mol...
   Component torsion differs by 1731.0622826304327 kcal/mol...
Molecule 6796 has energy difference of 141706.09305311882 kcal/mol; out of tolerance.
   Component bond differs by 7927.875152206299 kcal/mol...
   Component angle differs by 133091.16767890597 kcal/mol...
   Component nb differs by 38.59149513684604 kcal/mol...
   Component torsion differs by 725.6417171434051 kcal/mol...
Molecule 6797 has energy difference of 98221.63109911156 kcal/mol; out of tolerance.
   Component bond differs by 4546.112678979318 kcal/mol...
   Component angle differs by 92034.29242953716 kcal/mol...
   Component nb differs by 9.185756662203351 kcal/mol...
   Component torsion differs by 1650.4117472572675 kcal/mol...
Molecule 6800 has energy difference of 167185.49200594972 kcal/mol; out of tolerance.
   Component bond differs by 9437.477722322257 kcal/mol...
   Component angle differs by 152747.17518471633 kcal/mol...
   Component nb differs by 21.174359896591938 kcal/mol...
   Component torsion differs by 5022.013458807777 kcal/mol...
Molecule 6801 has energy difference of 144212.21680202067 kcal/mol; out of tolerance.
   Component bond differs by 8248.723162384658 kcal/mol...
   Component angle differs by 131519.14423964484 kcal/mol...
   Component nb differs by 11.008885464476812 kcal/mol...
   Component torsion differs by 4455.358285455702 kcal/mol...
Molecule 6802 has energy difference of 81768.25838151791 kcal/mol; out of tolerance.
   Component bond differs by 5405.1937117809575 kcal/mol...
   Component angle differs by 71852.71710853389 kcal/mol...
   Component nb differs by 8.40443242961688 kcal/mol...
   Component torsion differs by 4518.751993632675 kcal/mol...
Molecule 6810 has energy difference of 135864.33361701822 kcal/mol; out of tolerance.
   Component bond differs by 6607.736009018781 kcal/mol...
   Component angle differs by 128309.9375457543 kcal/mol...
   Component nb differs by 7.463475245507506 kcal/mol...
   Component torsion differs by 954.123537490648 kcal/mol...
Molecule 6812 has energy difference of 123427.03515877722 kcal/mol; out of tolerance.
   Component bond differs by 7361.2924806175615 kcal/mol...
   Component angle differs by 111766.76864394263 kcal/mol...
   Component nb differs by 13.659874030817454 kcal/mol...
   Component torsion differs by 4312.633908247858 kcal/mol...
Molecule 6815 has energy difference of 45831.28490893247 kcal/mol; out of tolerance.
   Component bond differs by 3955.7394720000793 kcal/mol...
   Component angle differs by 40489.36416113229 kcal/mol...
   Component torsion differs by 1389.0412613184012 kcal/mol...
Molecule 6816 has energy difference of 69940.37367982816 kcal/mol; out of tolerance.
   Component bond differs by 4364.7308761266295 kcal/mol...
   Component angle differs by 62473.249456968675 kcal/mol...
   Component torsion differs by 3103.6896493667164 kcal/mol...
Molecule 6817 has energy difference of 127645.89443994114 kcal/mol; out of tolerance.
   Component bond differs by 7532.394600332816 kcal/mol...
   Component angle differs by 116150.89481301232 kcal/mol...
   Component nb differs by 14.049380474583485 kcal/mol...
   Component torsion differs by 3976.654407070588 kcal/mol...
Molecule 6826 has energy difference of 85226.0978324303 kcal/mol; out of tolerance.
   Component bond differs by 5728.933166417601 kcal/mol...
   Component angle differs by 76767.36712946533 kcal/mol...
   Component nb differs by 10.269239455323108 kcal/mol...
   Component torsion differs by 2740.0667760026977 kcal/mol...
Molecule 6827 has energy difference of 119177.08169661893 kcal/mol; out of tolerance.
   Component bond differs by 8667.50845041001 kcal/mol...
   Component angle differs by 105379.37435378993 kcal/mol...
   Component nb differs by 7.231489149063083 kcal/mol...
   Component torsion differs by 5137.430381568053 kcal/mol...
Molecule 6828 has energy difference of 62493.608741052274 kcal/mol; out of tolerance.
   Component bond differs by 3845.52063249209 kcal/mol...
   Component angle differs by 56916.277485061815 kcal/mol...
   Component nb differs by 6.198660103899271 kcal/mol...
   Component torsion differs by 1738.0092836022648 kcal/mol...
Molecule 6829 has energy difference of 135081.40133640118 kcal/mol; out of tolerance.
   Component bond differs by 10181.476270328794 kcal/mol...
   Component angle differs by 123228.16162471793 kcal/mol...
   Component nb differs by 16.88586058810548 kcal/mol...
   Component torsion differs by 1688.6493019425752 kcal/mol...
Molecule 6830 has energy difference of 72744.50202039034 kcal/mol; out of tolerance.
   Component bond differs by 5491.307923100079 kcal/mol...
   Component angle differs by 65783.00058373413 kcal/mol...
   Component nb differs by 5.1199301393420775 kcal/mol...
   Component torsion differs by 1475.3134436954615 kcal/mol...
Molecule 6832 has energy difference of 46199.52648907679 kcal/mol; out of tolerance.
   Component bond differs by 3291.881778359785 kcal/mol...
   Component angle differs by 41063.69716186124 kcal/mol...
   Component torsion differs by 1843.479946018349 kcal/mol...
Molecule 6834 has energy difference of 77130.13795626543 kcal/mol; out of tolerance.
   Component bond differs by 6065.018045725243 kcal/mol...
   Component angle differs by 67839.32040136209 kcal/mol...
   Component nb differs by 14.939645313440145 kcal/mol...
   Component torsion differs by 3240.7391544915668 kcal/mol...
Molecule 6836 has energy difference of 157475.11962758977 kcal/mol; out of tolerance.
   Component bond differs by 10347.121719003422 kcal/mol...
   Component angle differs by 140276.45031029862 kcal/mol...
   Component nb differs by 9.96180144772773 kcal/mol...
   Component torsion differs by 6861.509399735457 kcal/mol...
Molecule 6838 has energy difference of 156080.96655288627 kcal/mol; out of tolerance.
   Component bond differs by 10976.815746505266 kcal/mol...
   Component angle differs by 139742.89195658348 kcal/mol...
   Component torsion differs by 5360.952443555633 kcal/mol...
Molecule 6842 has energy difference of 109667.56934197218 kcal/mol; out of tolerance.
   Component bond differs by 7605.323765206903 kcal/mol...
   Component angle differs by 97093.49482418844 kcal/mol...
   Component nb differs by 64.8375159806398 kcal/mol...
   Component torsion differs by 5033.588268557465 kcal/mol...
Molecule 6843 has energy difference of 132454.87139035604 kcal/mol; out of tolerance.
   Component bond differs by 8140.731251946127 kcal/mol...
   Component angle differs by 120777.77968273374 kcal/mol...
   Component nb differs by 19.21329591020233 kcal/mol...
   Component torsion differs by 3555.5737515863434 kcal/mol...
Molecule 6844 has energy difference of 102661.49578042573 kcal/mol; out of tolerance.
   Component bond differs by 4866.916140226789 kcal/mol...
   Component angle differs by 95392.22669859533 kcal/mol...
   Component nb differs by 7.517840830732675 kcal/mol...
   Component torsion differs by 2409.8707824343455 kcal/mol...
Molecule 6845 has energy difference of 124813.72221359336 kcal/mol; out of tolerance.
   Component bond differs by 7333.0740296959575 kcal/mol...
   Component angle differs by 113889.36278464054 kcal/mol...
   Component nb differs by 20.729519326703883 kcal/mol...
   Component torsion differs by 3612.0149185835817 kcal/mol...
Molecule 6846 has energy difference of 195133.80565754697 kcal/mol; out of tolerance.
   Component bond differs by 10439.93924916945 kcal/mol...
   Component angle differs by 179613.81884627178 kcal/mol...
   Component nb differs by 22.631384904828714 kcal/mol...
   Component torsion differs by 5102.678947010535 kcal/mol...
Molecule 6847 has energy difference of 114053.1684939449 kcal/mol; out of tolerance.
   Component bond differs by 5908.459881190129 kcal/mol...
   Component angle differs by 107438.97846372162 kcal/mol...
   Component nb differs by 11.869314928261792 kcal/mol...
   Component torsion differs by 717.5994639614024 kcal/mol...
Molecule 6848 has energy difference of 178917.43122871447 kcal/mol; out of tolerance.
   Component bond differs by 11124.194636363396 kcal/mol...
   Component angle differs by 164689.41248943275 kcal/mol...
   Component nb differs by 34.17385638780534 kcal/mol...
   Component torsion differs by 3137.997959306112 kcal/mol...
Molecule 6853 has energy difference of 83950.91060122028 kcal/mol; out of tolerance.
   Component bond differs by 4223.8426704848325 kcal/mol...
   Component angle differs by 76546.50488305488 kcal/mol...
   Component nb differs by 7.436530700400723 kcal/mol...
   Component torsion differs by 3187.9995783809904 kcal/mol...
Molecule 6854 has energy difference of 86550.65849100931 kcal/mol; out of tolerance.
   Component bond differs by 6241.089995073376 kcal/mol...
   Component angle differs by 77315.67323326763 kcal/mol...
   Component nb differs by 9.69270413870339 kcal/mol...
   Component torsion differs by 3003.5879668069992 kcal/mol...
Molecule 6856 has energy difference of 167844.8625582459 kcal/mol; out of tolerance.
   Component bond differs by 11019.48208468694 kcal/mol...
   Component angle differs by 150728.53650814778 kcal/mol...
   Component nb differs by 107.90579482010047 kcal/mol...
   Component torsion differs by 6204.749760231278 kcal/mol...
Molecule 6860 has energy difference of 93194.58438279669 kcal/mol; out of tolerance.
   Component bond differs by 4270.599000447908 kcal/mol...
   Component angle differs by 87282.91850831259 kcal/mol...
   Component torsion differs by 1644.0401867956405 kcal/mol...
Molecule 6862 has energy difference of 54862.46539818496 kcal/mol; out of tolerance.
   Component bond differs by 4215.026942807389 kcal/mol...
   Component angle differs by 46063.51219665734 kcal/mol...
   Component nb differs by 7.994804159086594 kcal/mol...
   Component torsion differs by 4591.921062879316 kcal/mol...
Molecule 6864 has energy difference of 70031.5024407401 kcal/mol; out of tolerance.
   Component bond differs by 4432.594881580829 kcal/mol...
   Component angle differs by 63870.46178697538 kcal/mol...
   Component nb differs by 8.574229179531411 kcal/mol...
   Component torsion differs by 1737.020001363421 kcal/mol...
Molecule 6866 has energy difference of 105469.52683018602 kcal/mol; out of tolerance.
   Component bond differs by 6678.524771265472 kcal/mol...
   Component angle differs by 95730.80109910703 kcal/mol...
   Component torsion differs by 3064.0957923705205 kcal/mol...
Molecule 6869 has energy difference of 103120.03863036832 kcal/mol; out of tolerance.
   Component bond differs by 6820.276519146585 kcal/mol...
   Component angle differs by 94247.19923450767 kcal/mol...
   Component nb differs by 32.09562174112725 kcal/mol...
   Component torsion differs by 2084.6584984551746 kcal/mol...
Molecule 6870 has energy difference of 124151.87052706709 kcal/mol; out of tolerance.
   Component bond differs by 7947.434144263446 kcal/mol...
   Component angle differs by 113935.99317716714 kcal/mol...
   Component nb differs by 29.345259486197925 kcal/mol...
   Component torsion differs by 2297.788465122691 kcal/mol...
Molecule 6871 has energy difference of 178598.29050342276 kcal/mol; out of tolerance.
   Component bond differs by 10577.100088377054 kcal/mol...
   Component angle differs by 161002.66582055268 kcal/mol...
   Component nb differs by 28.458536412668586 kcal/mol...
   Component torsion differs by 7046.983130905658 kcal/mol...
Molecule 6872 has energy difference of 130628.98988153503 kcal/mol; out of tolerance.
   Component bond differs by 8243.196554966416 kcal/mol...
   Component angle differs by 118320.01211681445 kcal/mol...
   Component nb differs by 20.518357108629736 kcal/mol...
   Component torsion differs by 4086.299566862789 kcal/mol...
Molecule 6873 has energy difference of 116452.25359245767 kcal/mol; out of tolerance.
   Component bond differs by 7091.129192069069 kcal/mol...
   Component angle differs by 107260.9589870496 kcal/mol...
   Component nb differs by 27.94771014126845 kcal/mol...
   Component torsion differs by 2128.1131234802565 kcal/mol...
Molecule 6875 has energy difference of 176116.89326614141 kcal/mol; out of tolerance.
   Component bond differs by 10646.049261330025 kcal/mol...
   Component angle differs by 159772.07759699668 kcal/mol...
   Component nb differs by 13.41383814644423 kcal/mol...
   Component torsion differs by 5712.180245961175 kcal/mol...
Molecule 6876 has energy difference of 130469.98325203826 kcal/mol; out of tolerance.
   Component bond differs by 8194.66069383291 kcal/mol...
   Component angle differs by 120077.3097091736 kcal/mol...
   Component nb differs by 8.610076967040786 kcal/mol...
   Component torsion differs by 2206.622925998788 kcal/mol...
Molecule 6883 has energy difference of 51334.21096018058 kcal/mol; out of tolerance.
   Component bond differs by 4499.255976886132 kcal/mol...
   Component angle differs by 46027.87614040661 kcal/mol...
   Component nb differs by 21.968447470425726 kcal/mol...
   Component torsion differs by 829.047290358272 kcal/mol...
Molecule 6884 has energy difference of 144174.0201231606 kcal/mol; out of tolerance.
   Component bond differs by 7857.141074375282 kcal/mol...
   Component angle differs by 127690.44582925962 kcal/mol...
   Component nb differs by 4.796683908160732 kcal/mol...
   Component torsion differs by 8631.22990343381 kcal/mol...
Molecule 6887 has energy difference of 61190.89948820483 kcal/mol; out of tolerance.
   Component bond differs by 3994.56008375179 kcal/mol...
   Component angle differs by 52403.4919506463 kcal/mol...
   Component torsion differs by 4795.980600881802 kcal/mol...
Molecule 6891 has energy difference of 122985.81041991964 kcal/mol; out of tolerance.
   Component bond differs by 7617.26803810934 kcal/mol...
   Component angle differs by 109322.78144601948 kcal/mol...
   Component nb differs by 7.606088823845461 kcal/mol...
   Component torsion differs by 6053.367024614649 kcal/mol...
Molecule 6893 has energy difference of 136136.35732156385 kcal/mol; out of tolerance.
   Component bond differs by 7753.147391831135 kcal/mol...
   Component angle differs by 122168.74794077157 kcal/mol...
   Component nb differs by 12.8809449903001 kcal/mol...
   Component torsion differs by 6227.34293395146 kcal/mol...
Molecule 6894 has energy difference of 150581.64750966954 kcal/mol; out of tolerance.
   Component bond differs by 8896.536787244188 kcal/mol...
   Component angle differs by 138310.07581596155 kcal/mol...
   Component nb differs by 35.85417229413591 kcal/mol...
   Component torsion differs by 3410.8890787579035 kcal/mol...
Molecule 6895 has energy difference of 90234.88648275463 kcal/mol; out of tolerance.
   Component bond differs by 5506.63813083582 kcal/mol...
   Component angle differs by 81173.90429289613 kcal/mol...
   Component nb differs by 28.517818464885156 kcal/mol...
   Component torsion differs by 3582.861877487564 kcal/mol...
Molecule 6899 has energy difference of 141701.55991147112 kcal/mol; out of tolerance.
   Component bond differs by 7353.040543449345 kcal/mol...
   Component angle differs by 128936.3479493798 kcal/mol...
   Component nb differs by 18.630702817004455 kcal/mol...
   Component torsion differs by 5430.802121458978 kcal/mol...
Molecule 6905 has energy difference of 127675.87999522286 kcal/mol; out of tolerance.
   Component bond differs by 6278.481226963649 kcal/mol...
   Component angle differs by 118024.68200929332 kcal/mol...
   Component nb differs by 4.3104814374574865 kcal/mol...
   Component torsion differs by 3377.0272404033703 kcal/mol...
Molecule 6906 has energy difference of 143684.8957332206 kcal/mol; out of tolerance.
   Component bond differs by 8959.569297506976 kcal/mol...
   Component angle differs by 128854.37736921698 kcal/mol...
   Component nb differs by 7.911758362971049 kcal/mol...
   Component torsion differs by 5878.860824859617 kcal/mol...
Molecule 6907 has energy difference of 104705.60545889591 kcal/mol; out of tolerance.
   Component bond differs by 6021.162538405227 kcal/mol...
   Component angle differs by 93863.82308703702 kcal/mol...
   Component torsion differs by 4821.672422070293 kcal/mol...
Molecule 6909 has energy difference of 104026.31676404469 kcal/mol; out of tolerance.
   Component bond differs by 5134.286688926175 kcal/mol...
   Component angle differs by 96697.51062555263 kcal/mol...
   Component nb differs by 33.71736041356536 kcal/mol...
   Component torsion differs by 2228.23680997946 kcal/mol...
Molecule 6911 has energy difference of 164965.05617234512 kcal/mol; out of tolerance.
   Component bond differs by 8047.779034534982 kcal/mol...
   Component angle differs by 153666.40359533022 kcal/mol...
   Component nb differs by 17.946680750489993 kcal/mol...
   Component torsion differs by 3268.820223230398 kcal/mol...
Molecule 6912 has energy difference of 76660.68310181845 kcal/mol; out of tolerance.
   Component bond differs by 3831.027887684145 kcal/mol...
   Component angle differs by 70960.86927242394 kcal/mol...
   Component torsion differs by 1871.5820499178462 kcal/mol...
Molecule 6919 has energy difference of 164595.67558442618 kcal/mol; out of tolerance.
   Component bond differs by 10079.402798027795 kcal/mol...
   Component angle differs by 149235.03119288647 kcal/mol...
   Component nb differs by 6.929939508866174 kcal/mol...
   Component torsion differs by 5288.171533020733 kcal/mol...
Molecule 6920 has energy difference of 86409.28522062842 kcal/mol; out of tolerance.
   Component bond differs by 6613.754873944448 kcal/mol...
   Component angle differs by 74422.52019694766 kcal/mol...
   Component torsion differs by 5373.054187185416 kcal/mol...
Molecule 6922 has energy difference of 160016.89435109275 kcal/mol; out of tolerance.
   Component bond differs by 8388.753305270233 kcal/mol...
   Component angle differs by 145871.85490186405 kcal/mol...
   Component nb differs by 11.324163548214033 kcal/mol...
   Component torsion differs by 5767.610307506709 kcal/mol...
Molecule 6924 has energy difference of 127735.65217572983 kcal/mol; out of tolerance.
   Component bond differs by 8373.501568168505 kcal/mol...
   Component angle differs by 113821.96158651842 kcal/mol...
   Component nb differs by 10.578006364517227 kcal/mol...
   Component torsion differs by 5550.767027407428 kcal/mol...
Molecule 6927 has energy difference of 88473.01798657308 kcal/mol; out of tolerance.
   Component bond differs by 7134.1519988432565 kcal/mol...
   Component angle differs by 79056.33091462257 kcal/mol...
   Component nb differs by 18.142153377547917 kcal/mol...
   Component torsion differs by 2300.6772264847814 kcal/mol...
Molecule 6928 has energy difference of 165107.99472225286 kcal/mol; out of tolerance.
   Component bond differs by 7995.374985883937 kcal/mol...
   Component angle differs by 152872.9300549732 kcal/mol...
   Component nb differs by 13.780252203659224 kcal/mol...
   Component torsion differs by 4253.469933599383 kcal/mol...
Molecule 6929 has energy difference of 93829.77496642564 kcal/mol; out of tolerance.
   Component bond differs by 5677.540089783939 kcal/mol...
   Component angle differs by 81746.63362333304 kcal/mol...
   Component nb differs by 5.8054637523222965 kcal/mol...
   Component torsion differs by 6411.406717060979 kcal/mol...
Molecule 6930 has energy difference of 122681.7392526275 kcal/mol; out of tolerance.
   Component bond differs by 8507.379496477804 kcal/mol...
   Component angle differs by 107424.65392125932 kcal/mol...
   Component nb differs by 67.80022921586841 kcal/mol...
   Component torsion differs by 6817.50606410624 kcal/mol...
Molecule 6931 has energy difference of 30467.24413540481 kcal/mol; out of tolerance.
   Component bond differs by 1759.8233893071283 kcal/mol...
   Component angle differs by 27907.269991893965 kcal/mol...
   Component torsion differs by 799.9999447532736 kcal/mol...
Molecule 6932 has energy difference of 144599.6653115884 kcal/mol; out of tolerance.
   Component bond differs by 8367.496631897815 kcal/mol...
   Component angle differs by 128514.22738923402 kcal/mol...
   Component nb differs by 13.53751372121294 kcal/mol...
   Component torsion differs by 7731.478804177763 kcal/mol...
Molecule 6934 has energy difference of 99001.35345236243 kcal/mol; out of tolerance.
   Component bond differs by 6653.056881376308 kcal/mol...
   Component angle differs by 86267.63917807657 kcal/mol...
   Component nb differs by 7.564305954898173 kcal/mol...
   Component torsion differs by 6088.221698864466 kcal/mol...
Molecule 6935 has energy difference of 149985.98473624335 kcal/mol; out of tolerance.
   Component bond differs by 8043.20188058946 kcal/mol...
   Component angle differs by 137983.24996842167 kcal/mol...
   Component nb differs by 16.92216209237939 kcal/mol...
   Component torsion differs by 3976.4550493245915 kcal/mol...
Molecule 6937 has energy difference of 87312.10815779043 kcal/mol; out of tolerance.
   Component bond differs by 6478.453962541688 kcal/mol...
   Component angle differs by 77099.55262719763 kcal/mol...
   Component torsion differs by 3736.3973274919094 kcal/mol...
Molecule 6938 has energy difference of 85326.58906224376 kcal/mol; out of tolerance.
   Component bond differs by 5476.4710206715645 kcal/mol...
   Component angle differs by 77887.77407785799 kcal/mol...
   Component nb differs by 10.64551888159133 kcal/mol...
   Component torsion differs by 1972.9894825957947 kcal/mol...
Molecule 6940 has energy difference of 85379.71927681101 kcal/mol; out of tolerance.
   Component bond differs by 5031.70770438551 kcal/mol...
   Component angle differs by 78912.84036507101 kcal/mol...
   Component nb differs by 7.055501478332962 kcal/mol...
   Component torsion differs by 1442.2267088328185 kcal/mol...
Molecule 6941 has energy difference of 98252.13635845068 kcal/mol; out of tolerance.
   Component bond differs by 6067.695929528314 kcal/mol...
   Component angle differs by 87867.21963006163 kcal/mol...
   Component nb differs by 11.483375937675577 kcal/mol...
   Component torsion differs by 4328.704174798415 kcal/mol...
Molecule 6944 has energy difference of 130785.63842623416 kcal/mol; out of tolerance.
   Component bond differs by 7192.978646697095 kcal/mol...
   Component angle differs by 120663.7720822296 kcal/mol...
   Component nb differs by 37.62478034745295 kcal/mol...
   Component torsion differs by 2966.512477654934 kcal/mol...
Molecule 6946 has energy difference of 86943.03335795856 kcal/mol; out of tolerance.
   Component bond differs by 5239.02625559616 kcal/mol...
   Component angle differs by 78685.30866308534 kcal/mol...
   Component torsion differs by 3021.723229037198 kcal/mol...
Molecule 6947 has energy difference of 96384.75320238655 kcal/mol; out of tolerance.
   Component bond differs by 6874.14013348565 kcal/mol...
   Component angle differs by 82531.804876067 kcal/mol...
   Component nb differs by 21.109792181164156 kcal/mol...
   Component torsion differs by 6999.917985015075 kcal/mol...
Molecule 6948 has energy difference of 91181.74563748465 kcal/mol; out of tolerance.
   Component bond differs by 6579.707585904905 kcal/mol...
   Component angle differs by 81650.27195935581 kcal/mol...
   Component nb differs by 135.51864661452342 kcal/mol...
   Component torsion differs by 3087.2847388384716 kcal/mol...
Molecule 6952 has energy difference of 150701.58486180558 kcal/mol; out of tolerance.
   Component bond differs by 7874.870422792544 kcal/mol...
   Component angle differs by 137350.21474398987 kcal/mol...
   Component nb differs by 23.374172402919868 kcal/mol...
   Component torsion differs by 5499.87386742608 kcal/mol...
Molecule 6954 has energy difference of 158425.62004158125 kcal/mol; out of tolerance.
   Component bond differs by 10051.650420028893 kcal/mol...
   Component angle differs by 143013.25944903202 kcal/mol...
   Component nb differs by 22.818016291170053 kcal/mol...
   Component torsion differs by 5383.528188811488 kcal/mol...
Molecule 6957 has energy difference of 129635.89430806092 kcal/mol; out of tolerance.
   Component bond differs by 5450.696139004616 kcal/mol...
   Component angle differs by 121862.34361434483 kcal/mol...
   Component nb differs by 9.03440480987082 kcal/mol...
   Component torsion differs by 2331.8889595213154 kcal/mol...
Molecule 6958 has energy difference of 140107.39500684233 kcal/mol; out of tolerance.
   Component bond differs by 8904.705594712987 kcal/mol...
   Component angle differs by 125128.09223592527 kcal/mol...
   Component nb differs by 12.084140127839962 kcal/mol...
   Component torsion differs by 6086.681316331882 kcal/mol...
Molecule 6959 has energy difference of 116481.87848468944 kcal/mol; out of tolerance.
   Component bond differs by 7052.144391484254 kcal/mol...
   Component angle differs by 107814.00063413811 kcal/mol...
   Component nb differs by 7.050172503789342 kcal/mol...
   Component torsion differs by 1622.7836315708355 kcal/mol...
Molecule 6962 has energy difference of 162405.85419255204 kcal/mol; out of tolerance.
   Component bond differs by 8010.6163992878 kcal/mol...
   Component angle differs by 152727.20464229316 kcal/mol...
   Component nb differs by 161.7400219516237 kcal/mol...
   Component torsion differs by 1829.773172922682 kcal/mol...
Molecule 6964 has energy difference of 112609.06224137472 kcal/mol; out of tolerance.
   Component bond differs by 7402.618109317836 kcal/mol...
   Component angle differs by 103733.96302165743 kcal/mol...
   Component nb differs by 9.163941322112251 kcal/mol...
   Component torsion differs by 1481.6450517215733 kcal/mol...
Molecule 6965 has energy difference of 84813.13294561129 kcal/mol; out of tolerance.
   Component bond differs by 5492.505695693426 kcal/mol...
   Component angle differs by 73518.46545423803 kcal/mol...
   Component nb differs by 17.07428437493569 kcal/mol...
   Component torsion differs by 5819.236080054777 kcal/mol...
Molecule 6966 has energy difference of 166450.9271750501 kcal/mol; out of tolerance.
   Component bond differs by 9580.605821749215 kcal/mol...
   Component angle differs by 152084.25851322498 kcal/mol...
   Component nb differs by 188.95245597167917 kcal/mol...
   Component torsion differs by 4975.015296047563 kcal/mol...
Molecule 6972 has energy difference of 106246.90933280403 kcal/mol; out of tolerance.
   Component bond differs by 7271.730988380746 kcal/mol...
   Component angle differs by 93640.90106691499 kcal/mol...
   Component nb differs by 9.098408813213496 kcal/mol...
   Component torsion differs by 5343.37568632151 kcal/mol...
Molecule 6973 has energy difference of 71395.97381520849 kcal/mol; out of tolerance.
   Component bond differs by 4512.1741277917 kcal/mol...
   Component angle differs by 65746.09713042992 kcal/mol...
   Component torsion differs by 1140.42150275422 kcal/mol...
Molecule 6974 has energy difference of 75364.99414071854 kcal/mol; out of tolerance.
   Component bond differs by 4432.976819647395 kcal/mol...
   Component angle differs by 67738.83608057078 kcal/mol...
   Component nb differs by 6.756198987199584 kcal/mol...
   Component torsion differs by 3199.9374394875695 kcal/mol...
Molecule 6975 has energy difference of 85156.24254969625 kcal/mol; out of tolerance.
   Component bond differs by 6594.123243585452 kcal/mol...
   Component angle differs by 76706.73751640644 kcal/mol...
   Component nb differs by 18.642665524012013 kcal/mol...
   Component torsion differs by 1874.0244552283964 kcal/mol...
Molecule 6976 has energy difference of 119498.59319783178 kcal/mol; out of tolerance.
   Component bond differs by 6654.05162627201 kcal/mol...
   Component angle differs by 109884.94153724103 kcal/mol...
   Component nb differs by 29.12653483153336 kcal/mol...
   Component torsion differs by 2988.7265691502585 kcal/mol...
Molecule 6977 has energy difference of 122458.59444259958 kcal/mol; out of tolerance.
   Component bond differs by 6874.773824555893 kcal/mol...
   Component angle differs by 109986.28951583266 kcal/mol...
   Component nb differs by 27.222611226410812 kcal/mol...
   Component torsion differs by 5624.753713437433 kcal/mol...
Molecule 6978 has energy difference of 107185.07661023771 kcal/mol; out of tolerance.
   Component bond differs by 6244.578492850334 kcal/mol...
   Component angle differs by 96163.22544862701 kcal/mol...
   Component nb differs by 36.66500437923039 kcal/mol...
   Component torsion differs by 4813.937673139571 kcal/mol...
Molecule 6981 has energy difference of 122515.55756377209 kcal/mol; out of tolerance.
   Component bond differs by 8224.654307283365 kcal/mol...
   Component angle differs by 108803.61320133462 kcal/mol...
   Component torsion differs by 5485.760178299447 kcal/mol...
Molecule 6982 has energy difference of 87452.29367133665 kcal/mol; out of tolerance.
   Component bond differs by 5069.537984449019 kcal/mol...
   Component angle differs by 78292.62783929189 kcal/mol...
   Component torsion differs by 4094.123900727929 kcal/mol...
Molecule 6985 has energy difference of 117585.46078040893 kcal/mol; out of tolerance.
   Component bond differs by 6690.425189992667 kcal/mol...
   Component angle differs by 107128.20058146832 kcal/mol...
   Component nb differs by 59.528476784257464 kcal/mol...
   Component torsion differs by 3826.363485732204 kcal/mol...
Molecule 6990 has energy difference of 111644.61117214723 kcal/mol; out of tolerance.
   Component bond differs by 5785.88498577141 kcal/mol...
   Component angle differs by 102432.88461043799 kcal/mol...
   Component nb differs by 10.833126348293957 kcal/mol...
   Component torsion differs by 3436.6747022861205 kcal/mol...
Molecule 6998 has energy difference of 104283.60291803618 kcal/mol; out of tolerance.
   Component bond differs by 5773.668394557524 kcal/mol...
   Component angle differs by 93925.53171399786 kcal/mol...
   Component torsion differs by 4587.9867068638605 kcal/mol...
Molecule 7000 has energy difference of 61355.907129814186 kcal/mol; out of tolerance.
   Component bond differs by 3902.354527739303 kcal/mol...
   Component angle differs by 55504.029387918716 kcal/mol...
   Component torsion differs by 1953.2402389688089 kcal/mol...
Molecule 7001 has energy difference of 115255.65732884253 kcal/mol; out of tolerance.
   Component bond differs by 7155.6431899643 kcal/mol...
   Component angle differs by 103300.17899915295 kcal/mol...
   Component nb differs by 27.30649865429076 kcal/mol...
   Component torsion differs by 4827.141638379572 kcal/mol...
Molecule 7003 has energy difference of 63704.509093584165 kcal/mol; out of tolerance.
   Component bond differs by 3736.360672205842 kcal/mol...
   Component angle differs by 58972.532804643626 kcal/mol...
   Component nb differs by 4.38036130186241 kcal/mol...
   Component torsion differs by 999.9959780365747 kcal/mol...
Molecule 7004 has energy difference of 145614.25411976982 kcal/mol; out of tolerance.
   Component bond differs by 8946.254094286443 kcal/mol...
   Component angle differs by 132399.81323705986 kcal/mol...
   Component nb differs by 19.702357415699456 kcal/mol...
   Component torsion differs by 4287.8891458392 kcal/mol...
Molecule 7005 has energy difference of 86595.75572137766 kcal/mol; out of tolerance.
   Component bond differs by 5527.322672966262 kcal/mol...
   Component angle differs by 78397.12986270529 kcal/mol...
   Component torsion differs by 2672.0150046069207 kcal/mol...
Molecule 7006 has energy difference of 75887.17594043152 kcal/mol; out of tolerance.
   Component bond differs by 4510.330841149441 kcal/mol...
   Component angle differs by 70644.94640591768 kcal/mol...
   Component nb differs by 6.971623717311983 kcal/mol...
   Component torsion differs by 738.8703170817151 kcal/mol...
Molecule 7007 has energy difference of 113764.11565723993 kcal/mol; out of tolerance.
   Component bond differs by 6250.984313725298 kcal/mol...
   Component angle differs by 103485.96282376967 kcal/mol...
   Component nb differs by 12.922718356390046 kcal/mol...
   Component torsion differs by 4040.0912381013623 kcal/mol...
Molecule 7008 has energy difference of 66401.68634041681 kcal/mol; out of tolerance.
   Component bond differs by 3203.8705273351443 kcal/mol...
   Component angle differs by 60683.718529856 kcal/mol...
   Component torsion differs by 2517.854935086587 kcal/mol...
Molecule 7013 has energy difference of 91426.14676893594 kcal/mol; out of tolerance.
   Component bond differs by 6366.44211984258 kcal/mol...
   Component angle differs by 80303.07845729316 kcal/mol...
   Component torsion differs by 4754.258071062576 kcal/mol...
Molecule 7016 has energy difference of 52540.064678570794 kcal/mol; out of tolerance.
   Component bond differs by 3725.964098131198 kcal/mol...
   Component angle differs by 48124.1604023089 kcal/mol...
   Component nb differs by 10.053927146256177 kcal/mol...
   Component torsion differs by 699.9941052769653 kcal/mol...
Molecule 7020 has energy difference of 71026.83480278206 kcal/mol; out of tolerance.
   Component bond differs by 4574.515409076935 kcal/mol...
   Component angle differs by 59270.81140871693 kcal/mol...
   Component nb differs by 18.412612533045394 kcal/mol...
   Component torsion differs by 7199.920597521229 kcal/mol...
Molecule 7023 has energy difference of 114820.42113377912 kcal/mol; out of tolerance.
   Component bond differs by 5877.88543057427 kcal/mol...
   Component angle differs by 106736.40317400543 kcal/mol...
   Component nb differs by 15.620294533205934 kcal/mol...
   Component torsion differs by 2221.7528237326414 kcal/mol...
Molecule 7025 has energy difference of 90096.0940708924 kcal/mol; out of tolerance.
   Component bond differs by 5365.988724204714 kcal/mol...
   Component angle differs by 83284.94380472874 kcal/mol...
   Component nb differs by 6.9108477843514216 kcal/mol...
   Component torsion differs by 1452.0723897432968 kcal/mol...
Molecule 7027 has energy difference of 126175.75472605959 kcal/mol; out of tolerance.
   Component bond differs by 7457.139736838248 kcal/mol...
   Component angle differs by 116023.59726720363 kcal/mol...
   Component nb differs by 12.335540125612773 kcal/mol...
   Component torsion differs by 2707.353262143313 kcal/mol...
Molecule 7029 has energy difference of 137082.1264194267 kcal/mol; out of tolerance.
   Component bond differs by 7207.900826000269 kcal/mol...
   Component angle differs by 124939.56626399336 kcal/mol...
   Component nb differs by 9.403351563753072 kcal/mol...
   Component torsion differs by 4944.062680996813 kcal/mol...
Molecule 7030 has energy difference of 154110.39927719714 kcal/mol; out of tolerance.
   Component bond differs by 9048.371196716465 kcal/mol...
   Component angle differs by 137776.13708089685 kcal/mol...
   Component nb differs by 6.1889237418412355 kcal/mol...
   Component torsion differs by 7292.079923325662 kcal/mol...
Molecule 7035 has energy difference of 111425.974737517 kcal/mol; out of tolerance.
   Component bond differs by 6548.78873345255 kcal/mol...
   Component angle differs by 100962.49960003867 kcal/mol...
   Component nb differs by 10.791637522334321 kcal/mol...
   Component torsion differs by 3925.478041548099 kcal/mol...
Molecule 7036 has energy difference of 120375.44501054149 kcal/mol; out of tolerance.
   Component bond differs by 7994.668561563675 kcal/mol...
   Component angle differs by 109649.20207890266 kcal/mol...
   Component nb differs by 12.203651679149488 kcal/mol...
   Component torsion differs by 2743.7780217543163 kcal/mol...
Molecule 7038 has energy difference of 91363.6344685143 kcal/mol; out of tolerance.
   Component bond differs by 6943.058549586819 kcal/mol...
   Component angle differs by 81390.43168723767 kcal/mol...
   Component nb differs by 4.839475611977992 kcal/mol...
   Component torsion differs by 3034.983707301775 kcal/mol...
Molecule 7039 has energy difference of 69212.48808976212 kcal/mol; out of tolerance.
   Component bond differs by 4969.042592376335 kcal/mol...
   Component angle differs by 61310.29158141061 kcal/mol...
   Component torsion differs by 2935.8804893594574 kcal/mol...
Molecule 7040 has energy difference of 74444.74096889766 kcal/mol; out of tolerance.
   Component bond differs by 4784.331981145513 kcal/mol...
   Component angle differs by 65260.164361076684 kcal/mol...
   Component nb differs by 8.147662474926715 kcal/mol...
   Component torsion differs by 4408.392289150402 kcal/mol...
Molecule 7041 has energy difference of 76486.81309025158 kcal/mol; out of tolerance.
   Component bond differs by 4986.622951832976 kcal/mol...
   Component angle differs by 67885.41844516117 kcal/mol...
   Component nb differs by 8.27308287614655 kcal/mol...
   Component torsion differs by 3623.044776133581 kcal/mol...
Molecule 7043 has energy difference of 118774.27650645627 kcal/mol; out of tolerance.
   Component bond differs by 6411.809034783074 kcal/mol...
   Component angle differs by 106971.52266225411 kcal/mol...
   Component nb differs by 4.534882706546219 kcal/mol...
   Component torsion differs by 5395.479692125628 kcal/mol...
Molecule 7044 has energy difference of 78271.31641217027 kcal/mol; out of tolerance.
   Component bond differs by 4627.280440971031 kcal/mol...
   Component angle differs by 70110.39240166995 kcal/mol...
   Component nb differs by 12.500892909854858 kcal/mol...
   Component torsion differs by 3546.144462439169 kcal/mol...
Molecule 7049 has energy difference of 90630.6638524111 kcal/mol; out of tolerance.
   Component bond differs by 5390.148060113229 kcal/mol...
   Component angle differs by 82787.09044384003 kcal/mol...
   Component nb differs by 5.306272670126898 kcal/mol...
   Component torsion differs by 2458.7316211279654 kcal/mol...
Molecule 7051 has energy difference of 116772.41053978624 kcal/mol; out of tolerance.
   Component bond differs by 7416.298148819511 kcal/mol...
   Component angle differs by 103594.92211518166 kcal/mol...
   Component nb differs by 33.854109032317616 kcal/mol...
   Component torsion differs by 5795.044384817403 kcal/mol...
Molecule 7052 has energy difference of 79378.17526993892 kcal/mol; out of tolerance.
   Component bond differs by 4970.93853653511 kcal/mol...
   Component angle differs by 72678.92332367918 kcal/mol...
   Component nb differs by 8.616754960240819 kcal/mol...
   Component torsion differs by 1736.930164684871 kcal/mol...
Molecule 7053 has energy difference of 120382.59789635736 kcal/mol; out of tolerance.
   Component bond differs by 6736.925527249137 kcal/mol...
   Component angle differs by 109357.50024884443 kcal/mol...
   Component nb differs by 30.80761758295349 kcal/mol...
   Component torsion differs by 4318.979737846739 kcal/mol...
Molecule 7054 has energy difference of 68132.56720747506 kcal/mol; out of tolerance.
   Component bond differs by 3559.5790227135403 kcal/mol...
   Component angle differs by 63055.36710552653 kcal/mol...
   Component nb differs by 4.118671848175864 kcal/mol...
   Component torsion differs by 1521.7397510831556 kcal/mol...
Molecule 7055 has energy difference of 106361.57031169259 kcal/mol; out of tolerance.
   Component bond differs by 5837.150298853608 kcal/mol...
   Component angle differs by 98668.91500160583 kcal/mol...
   Component nb differs by 26.521050687488362 kcal/mol...
   Component torsion differs by 1882.026061920637 kcal/mol...
Molecule 7059 has energy difference of 119606.06800941615 kcal/mol; out of tolerance.
   Component bond differs by 7672.484934337809 kcal/mol...
   Component angle differs by 110131.22047597359 kcal/mol...
   Component nb differs by 11.20498707379855 kcal/mol...
   Component torsion differs by 1813.5675861785548 kcal/mol...
Molecule 7060 has energy difference of 150068.0573796641 kcal/mol; out of tolerance.
   Component bond differs by 10827.898368103813 kcal/mol...
   Component angle differs by 133256.71619747585 kcal/mol...
   Component nb differs by 53.44032928018815 kcal/mol...
   Component torsion differs by 6036.883143364618 kcal/mol...
Molecule 7061 has energy difference of 137190.70822466217 kcal/mol; out of tolerance.
   Component bond differs by 9141.174388392992 kcal/mol...
   Component angle differs by 124391.19654049553 kcal/mol...
   Component nb differs by 177.6390731132465 kcal/mol...
   Component torsion differs by 3835.9763688868934 kcal/mol...
Molecule 7063 has energy difference of 132518.62356149981 kcal/mol; out of tolerance.
   Component bond differs by 9873.650281568542 kcal/mol...
   Component angle differs by 117168.35675383582 kcal/mol...
   Component nb differs by 11.894441303905667 kcal/mol...
   Component torsion differs by 5488.510967399354 kcal/mol...
Molecule 7064 has energy difference of 133547.91382655775 kcal/mol; out of tolerance.
   Component bond differs by 7999.785061840475 kcal/mol...
   Component angle differs by 121838.15883032104 kcal/mol...
   Component nb differs by 27.678064926425076 kcal/mol...
   Component torsion differs by 3737.6479993226612 kcal/mol...
Molecule 7065 has energy difference of 71634.09676653858 kcal/mol; out of tolerance.
   Component bond differs by 3454.378576610581 kcal/mol...
   Component angle differs by 67384.3108949049 kcal/mol...
   Component nb differs by 4.579069315127402 kcal/mol...
   Component torsion differs by 799.9863643382149 kcal/mol...
Molecule 7066 has energy difference of 130477.20060521834 kcal/mol; out of tolerance.
   Component bond differs by 8781.029861548208 kcal/mol...
   Component angle differs by 116911.61044729697 kcal/mol...
   Component torsion differs by 4786.735961621224 kcal/mol...
Molecule 7068 has energy difference of 106465.88161136003 kcal/mol; out of tolerance.
   Component bond differs by 6796.379741801867 kcal/mol...
   Component angle differs by 95710.2933963733 kcal/mol...
   Component nb differs by 5.972583162610235 kcal/mol...
   Component torsion differs by 3965.181056347478 kcal/mol...
Molecule 7069 has energy difference of 90504.10769167403 kcal/mol; out of tolerance.
   Component bond differs by 5646.742987582223 kcal/mol...
   Component angle differs by 83012.14586067601 kcal/mol...
   Component nb differs by 13.944027991880864 kcal/mol...
   Component torsion differs by 1859.1628714076658 kcal/mol...
Molecule 7071 has energy difference of 176426.31199415502 kcal/mol; out of tolerance.
   Component bond differs by 10439.707979782259 kcal/mol...
   Component angle differs by 162920.51911481912 kcal/mol...
   Component nb differs by 6.649131080629715 kcal/mol...
   Component torsion differs by 3072.734030634278 kcal/mol...
Molecule 7072 has energy difference of 66731.90729846239 kcal/mol; out of tolerance.
   Component bond differs by 4753.913140802578 kcal/mol...
   Component angle differs by 60492.40835886428 kcal/mol...
   Component nb differs by 11.25574434154418 kcal/mol...
   Component torsion differs by 1496.8415431370865 kcal/mol...
Molecule 7073 has energy difference of 131948.74563120079 kcal/mol; out of tolerance.
   Component bond differs by 8326.200613963098 kcal/mol...
   Component angle differs by 115908.9543292372 kcal/mol...
   Component nb differs by 15.724825526393454 kcal/mol...
   Component torsion differs by 7729.315513526874 kcal/mol...
Molecule 7074 has energy difference of 77724.22355122327 kcal/mol; out of tolerance.
   Component bond differs by 5022.103751169894 kcal/mol...
   Component angle differs by 70304.80546156016 kcal/mol...
   Component nb differs by 21.752329677149262 kcal/mol...
   Component torsion differs by 2419.0666681703697 kcal/mol...
Molecule 7075 has energy difference of 128035.2960896586 kcal/mol; out of tolerance.
   Component bond differs by 6577.007754887375 kcal/mol...
   Component angle differs by 118083.05209712456 kcal/mol...
   Component nb differs by 11.670614739103508 kcal/mol...
   Component torsion differs by 3386.906852385789 kcal/mol...
Molecule 7077 has energy difference of 53158.39634315687 kcal/mol; out of tolerance.
   Component bond differs by 3634.2598933187933 kcal/mol...
   Component angle differs by 48286.048411018375 kcal/mol...
   Component nb differs by 4.109758105636211 kcal/mol...
   Component torsion differs by 1242.1977969253417 kcal/mol...
Molecule 7078 has energy difference of 88653.26132475202 kcal/mol; out of tolerance.
   Component bond differs by 5613.47400629117 kcal/mol...
   Component angle differs by 79659.76288987447 kcal/mol...
   Component torsion differs by 3383.5087937717044 kcal/mol...
Molecule 7079 has energy difference of 147059.33124011086 kcal/mol; out of tolerance.
   Component bond differs by 7550.721928107914 kcal/mol...
   Component angle differs by 137783.18296095118 kcal/mol...
   Component nb differs by 14.708310733121074 kcal/mol...
   Component torsion differs by 1740.1346617848826 kcal/mol...
Molecule 7085 has energy difference of 183913.12648135598 kcal/mol; out of tolerance.
   Component bond differs by 11461.316283691354 kcal/mol...
   Component angle differs by 166548.01834460563 kcal/mol...
   Component nb differs by 14.299912146438816 kcal/mol...
   Component torsion differs by 5918.0917652054295 kcal/mol...
Molecule 7086 has energy difference of 102926.95739865374 kcal/mol; out of tolerance.
   Component bond differs by 3895.4245683046474 kcal/mol...
   Component angle differs by 97442.83759236439 kcal/mol...
   Component nb differs by 11.10007157792408 kcal/mol...
   Component torsion differs by 1599.7953095626385 kcal/mol...
Molecule 7087 has energy difference of 92868.06193481288 kcal/mol; out of tolerance.
   Component bond differs by 6020.447289099804 kcal/mol...
   Component angle differs by 82819.16565132717 kcal/mol...
   Component nb differs by 15.024881029703847 kcal/mol...
   Component torsion differs by 4043.4738754156097 kcal/mol...
Molecule 7088 has energy difference of 126504.50213377316 kcal/mol; out of tolerance.
   Component bond differs by 7256.629334425535 kcal/mol...
   Component angle differs by 115589.13833625047 kcal/mol...
   Component nb differs by 21.25874280371335 kcal/mol...
   Component torsion differs by 3679.9932059008875 kcal/mol...
Molecule 7089 has energy difference of 138448.11761574188 kcal/mol; out of tolerance.
   Component bond differs by 8201.494295292605 kcal/mol...
   Component angle differs by 126045.17182967687 kcal/mol...
   Component nb differs by 12.185801276949144 kcal/mol...
   Component torsion differs by 4213.637292049358 kcal/mol...
Molecule 7090 has energy difference of 37376.82741503311 kcal/mol; out of tolerance.
   Component bond differs by 2934.941399482633 kcal/mol...
   Component angle differs by 33704.674147493766 kcal/mol...
   Component torsion differs by 737.5116426335273 kcal/mol...
Molecule 7091 has energy difference of 107628.24232673229 kcal/mol; out of tolerance.
   Component bond differs by 6050.045186846193 kcal/mol...
   Component angle differs by 98432.05697874312 kcal/mol...
   Component nb differs by 12.845060641007546 kcal/mol...
   Component torsion differs by 3158.9852217839643 kcal/mol...
Molecule 7092 has energy difference of 150875.35380092257 kcal/mol; out of tolerance.
   Component bond differs by 9470.361512324476 kcal/mol...
   Component angle differs by 135726.22617550104 kcal/mol...
   Component nb differs by 9.229611585316984 kcal/mol...
   Component torsion differs by 5687.995724682351 kcal/mol...
Molecule 7094 has energy difference of 161506.64110799594 kcal/mol; out of tolerance.
   Component bond differs by 9218.570716318081 kcal/mol...
   Component angle differs by 146214.95832573852 kcal/mol...
   Component nb differs by 89.77473472134996 kcal/mol...
   Component torsion differs by 6162.886800660664 kcal/mol...
Molecule 7096 has energy difference of 81922.48932538881 kcal/mol; out of tolerance.
   Component bond differs by 4997.31257173076 kcal/mol...
   Component angle differs by 73685.41404862623 kcal/mol...
   Component torsion differs by 3243.4214992452926 kcal/mol...
Molecule 7097 has energy difference of 52154.6924067344 kcal/mol; out of tolerance.
   Component bond differs by 2947.827475793485 kcal/mol...
   Component angle differs by 47405.86152470317 kcal/mol...
   Component torsion differs by 1799.976755277178 kcal/mol...
Molecule 7098 has energy difference of 105621.7437704953 kcal/mol; out of tolerance.
   Component bond differs by 7000.579468213851 kcal/mol...
   Component angle differs by 92866.98668061508 kcal/mol...
   Component nb differs by 7.394553802948206 kcal/mol...
   Component torsion differs by 5761.572175469286 kcal/mol...
Molecule 7099 has energy difference of 127901.75406360472 kcal/mol; out of tolerance.
   Component bond differs by 9178.07201271398 kcal/mol...
   Component angle differs by 111603.98514427526 kcal/mol...
   Component nb differs by 5.551421002446669 kcal/mol...
   Component torsion differs by 7125.248327617932 kcal/mol...
Molecule 7100 has energy difference of 162934.4786658646 kcal/mol; out of tolerance.
   Component bond differs by 9797.154786082374 kcal/mol...
   Component angle differs by 148828.31004423287 kcal/mol...
   Component nb differs by 238.6064261829943 kcal/mol...
   Component torsion differs by 4547.620261732353 kcal/mol...
Molecule 7102 has energy difference of 52152.63324670897 kcal/mol; out of tolerance.
   Component bond differs by 2976.7518550778113 kcal/mol...
   Component angle differs by 48379.160691977624 kcal/mol...
   Component torsion differs by 799.999939420841 kcal/mol...
Molecule 7105 has energy difference of 132240.3899119554 kcal/mol; out of tolerance.
   Component bond differs by 8296.730632895444 kcal/mol...
   Component angle differs by 120702.95637234066 kcal/mol...
   Component nb differs by 50.35442020506037 kcal/mol...
   Component torsion differs by 3291.057326924365 kcal/mol...
Molecule 7106 has energy difference of 107914.35858546007 kcal/mol; out of tolerance.
   Component bond differs by 5285.134991364837 kcal/mol...
   Component angle differs by 99706.36906700644 kcal/mol...
   Component nb differs by 6.650984560615477 kcal/mol...
   Component torsion differs by 2929.5055116494163 kcal/mol...
Molecule 7108 has energy difference of 69259.06673030765 kcal/mol; out of tolerance.
   Component bond differs by 4365.139220066712 kcal/mol...
   Component angle differs by 60899.3990000197 kcal/mol...
   Component nb differs by 5.463355552142795 kcal/mol...
   Component torsion differs by 3999.991865773393 kcal/mol...
Molecule 7111 has energy difference of 73312.13577640672 kcal/mol; out of tolerance.
   Component bond differs by 5382.670664228164 kcal/mol...
   Component angle differs by 63654.38807164294 kcal/mol...
   Component torsion differs by 4275.890932987136 kcal/mol...
Molecule 7114 has energy difference of 143317.9113690769 kcal/mol; out of tolerance.
   Component bond differs by 7112.8008853535275 kcal/mol...
   Component angle differs by 131441.08718718257 kcal/mol...
   Component nb differs by 42.85189168840098 kcal/mol...
   Component torsion differs by 4806.875188229177 kcal/mol...
Molecule 7115 has energy difference of 108305.37355318651 kcal/mol; out of tolerance.
   Component bond differs by 7326.578330423216 kcal/mol...
   Component angle differs by 97408.50730574074 kcal/mol...
   Component nb differs by 8.927439178460636 kcal/mol...
   Component torsion differs by 3579.2153562010067 kcal/mol...
Molecule 7118 has energy difference of 103070.97575282285 kcal/mol; out of tolerance.
   Component bond differs by 5115.023551608363 kcal/mol...
   Component angle differs by 96488.82776076213 kcal/mol...
   Component nb differs by 10.210059352600465 kcal/mol...
   Component torsion differs by 1477.3344998049618 kcal/mol...
Molecule 7119 has energy difference of 151661.38706749387 kcal/mol; out of tolerance.
   Component bond differs by 7516.259203521929 kcal/mol...
   Component angle differs by 142515.9155395471 kcal/mol...
   Component nb differs by 16.89862162513333 kcal/mol...
   Component torsion differs by 1646.1109460499465 kcal/mol...
Molecule 7121 has energy difference of 146724.7384025579 kcal/mol; out of tolerance.
   Component bond differs by 8331.540666129455 kcal/mol...
   Component angle differs by 133115.32890042715 kcal/mol...
   Component torsion differs by 5278.589205568767 kcal/mol...
Molecule 7122 has energy difference of 66251.54507824189 kcal/mol; out of tolerance.
   Component bond differs by 4439.143831451769 kcal/mol...
   Component angle differs by 58794.45081452468 kcal/mol...
   Component torsion differs by 3020.2745861531494 kcal/mol...
Molecule 7123 has energy difference of 74777.84077816116 kcal/mol; out of tolerance.
   Component bond differs by 4698.1783582970365 kcal/mol...
   Component angle differs by 67452.6019896037 kcal/mol...
   Component nb differs by 4.411763257381661 kcal/mol...
   Component torsion differs by 2631.4721935178213 kcal/mol...
Molecule 7124 has energy difference of 149361.60144288623 kcal/mol; out of tolerance.
   Component bond differs by 9971.043148293033 kcal/mol...
   Component angle differs by 137979.85951871038 kcal/mol...
   Component nb differs by 27.07361351411986 kcal/mol...
   Component torsion differs by 1437.7723893969205 kcal/mol...
Molecule 7125 has energy difference of 144277.3859019916 kcal/mol; out of tolerance.
   Component bond differs by 8318.016817990781 kcal/mol...
   Component angle differs by 133589.1593489836 kcal/mol...
   Component nb differs by 20.24380374935519 kcal/mol...
   Component torsion differs by 2390.4535387665705 kcal/mol...
Molecule 7126 has energy difference of 90539.91076200764 kcal/mol; out of tolerance.
   Component bond differs by 6499.00228262466 kcal/mol...
   Component angle differs by 79495.05750554168 kcal/mol...
   Component nb differs by 10.54947060737597 kcal/mol...
   Component torsion differs by 4556.400444448667 kcal/mol...
Molecule 7127 has energy difference of 108863.48646676222 kcal/mol; out of tolerance.
   Component bond differs by 6128.2963955171745 kcal/mol...
   Component angle differs by 97895.63184817774 kcal/mol...
   Component torsion differs by 4843.472263152445 kcal/mol...
Molecule 7129 has energy difference of 111578.78139422463 kcal/mol; out of tolerance.
   Component bond differs by 7650.399844501771 kcal/mol...
   Component angle differs by 97641.23158240941 kcal/mol...
   Component torsion differs by 6286.068983883726 kcal/mol...
Molecule 7130 has energy difference of 111869.7708254262 kcal/mol; out of tolerance.
   Component bond differs by 6782.8792713130715 kcal/mol...
   Component angle differs by 98747.31886134592 kcal/mol...
   Component nb differs by 24.305328771130895 kcal/mol...
   Component torsion differs by 6363.878021538346 kcal/mol...
Molecule 7133 has energy difference of 73085.17701614476 kcal/mol; out of tolerance.
   Component bond differs by 5000.400539301456 kcal/mol...
   Component angle differs by 67916.55242381092 kcal/mol...
   Component nb differs by 4.120444070935163 kcal/mol...
   Component torsion differs by 172.3444971033244 kcal/mol...
Molecule 7134 has energy difference of 194744.69539442845 kcal/mol; out of tolerance.
   Component bond differs by 11930.503165182843 kcal/mol...
   Component angle differs by 177700.35691110708 kcal/mol...
   Component nb differs by 11.382777916296437 kcal/mol...
   Component torsion differs by 5125.218096054853 kcal/mol...
Molecule 7136 has energy difference of 122246.45799361468 kcal/mol; out of tolerance.
   Component bond differs by 7195.743292594926 kcal/mol...
   Component angle differs by 110347.30113250902 kcal/mol...
   Component nb differs by 14.155807044697145 kcal/mol...
   Component torsion differs by 4717.569375555435 kcal/mol...
Molecule 7138 has energy difference of 71496.67322799143 kcal/mol; out of tolerance.
   Component bond differs by 4106.459554767811 kcal/mol...
   Component angle differs by 62768.05363732279 kcal/mol...
   Component torsion differs by 4620.286598965637 kcal/mol...
Molecule 7139 has energy difference of 115166.58649372999 kcal/mol; out of tolerance.
   Component bond differs by 8081.293621542699 kcal/mol...
   Component angle differs by 103707.62049040664 kcal/mol...
   Component nb differs by 28.683053453610135 kcal/mol...
   Component torsion differs by 3406.3554352342567 kcal/mol...
Molecule 7140 has energy difference of 77599.5096759305 kcal/mol; out of tolerance.
   Component bond differs by 4416.415703676986 kcal/mol...
   Component angle differs by 72150.63003223162 kcal/mol...
   Component nb differs by 7.214277995981977 kcal/mol...
   Component torsion differs by 1039.6782180178643 kcal/mol...
Molecule 7142 has energy difference of 96200.87167319149 kcal/mol; out of tolerance.
   Component bond differs by 6756.214869435918 kcal/mol...
   Component angle differs by 87588.39130081245 kcal/mol...
   Component nb differs by 14.228948661348248 kcal/mol...
   Component torsion differs by 1870.4944516044723 kcal/mol...
Molecule 7145 has energy difference of 73736.09376534121 kcal/mol; out of tolerance.
   Component bond differs by 3509.4431142892618 kcal/mol...
   Component angle differs by 69032.11358390041 kcal/mol...
   Component torsion differs by 1197.2114382069801 kcal/mol...
Molecule 7147 has energy difference of 139086.71690378932 kcal/mol; out of tolerance.
   Component bond differs by 8041.2962992257935 kcal/mol...
   Component angle differs by 124092.10489265143 kcal/mol...
   Component torsion differs by 6953.5316684217205 kcal/mol...
Molecule 7149 has energy difference of 70858.57891048442 kcal/mol; out of tolerance.
   Component bond differs by 4708.749300373042 kcal/mol...
   Component angle differs by 61694.02395211683 kcal/mol...
   Component nb differs by 7.9593622112431435 kcal/mol...
   Component torsion differs by 4463.765020205787 kcal/mol...
Molecule 7151 has energy difference of 102269.59667924524 kcal/mol; out of tolerance.
   Component bond differs by 7879.609177106058 kcal/mol...
   Component angle differs by 91871.3887410474 kcal/mol...
   Component nb differs by 19.03942642111616 kcal/mol...
   Component torsion differs by 2537.638187512902 kcal/mol...
Molecule 7154 has energy difference of 100717.01391363564 kcal/mol; out of tolerance.
   Component bond differs by 7367.97551261535 kcal/mol...
   Component angle differs by 90408.77044615838 kcal/mol...
   Component torsion differs by 2941.3233336303197 kcal/mol...
Molecule 7155 has energy difference of 100721.69909657234 kcal/mol; out of tolerance.
   Component bond differs by 5391.975536267751 kcal/mol...
   Component angle differs by 94072.4776571724 kcal/mol...
   Component nb differs by 9.391488310961906 kcal/mol...
   Component torsion differs by 1266.6373914431374 kcal/mol...
Molecule 7156 has energy difference of 99567.55073311158 kcal/mol; out of tolerance.
   Component bond differs by 7586.62445632155 kcal/mol...
   Component angle differs by 90273.46011702133 kcal/mol...
   Component nb differs by 10.817796279233729 kcal/mol...
   Component torsion differs by 1718.2839560479445 kcal/mol...
Molecule 7157 has energy difference of 90461.16288220263 kcal/mol; out of tolerance.
   Component bond differs by 4402.7309119670845 kcal/mol...
   Component angle differs by 84562.40051065845 kcal/mol...
   Component torsion differs by 1500.0022086861375 kcal/mol...
Molecule 7158 has energy difference of 152078.86768874383 kcal/mol; out of tolerance.
   Component bond differs by 10037.482838638703 kcal/mol...
   Component angle differs by 136282.76983837533 kcal/mol...
   Component torsion differs by 5762.068991994697 kcal/mol...
Molecule 7162 has energy difference of 93194.19222616726 kcal/mol; out of tolerance.
   Component bond differs by 6679.69980096866 kcal/mol...
   Component angle differs by 80621.0488329162 kcal/mol...
   Component nb differs by 11.203711065591488 kcal/mol...
   Component torsion differs by 5904.647303347966 kcal/mol...
Molecule 7164 has energy difference of 104431.10817327612 kcal/mol; out of tolerance.
   Component bond differs by 6014.991027846238 kcal/mol...
   Component angle differs by 94121.61047253433 kcal/mol...
   Component nb differs by 5.963837542277606 kcal/mol...
   Component torsion differs by 4300.470510437831 kcal/mol...
Molecule 7166 has energy difference of 149530.65363824728 kcal/mol; out of tolerance.
   Component bond differs by 10021.106782131696 kcal/mol...
   Component angle differs by 135385.14815987225 kcal/mol...
   Component nb differs by 133.5994316416498 kcal/mol...
   Component torsion differs by 4257.998127885004 kcal/mol...
Molecule 7168 has energy difference of 76268.66230566244 kcal/mol; out of tolerance.
   Component bond differs by 5063.033218807185 kcal/mol...
   Component angle differs by 65613.4434095806 kcal/mol...
   Component nb differs by 7.728799364559176 kcal/mol...
   Component torsion differs by 5599.914476639191 kcal/mol...
Molecule 7169 has energy difference of 66336.87769173886 kcal/mol; out of tolerance.
   Component bond differs by 5363.8112470832375 kcal/mol...
   Component angle differs by 59145.619379680655 kcal/mol...
   Component torsion differs by 1829.716884947407 kcal/mol...
Molecule 7170 has energy difference of 105353.44784189212 kcal/mol; out of tolerance.
   Component bond differs by 6394.028191295725 kcal/mol...
   Component angle differs by 96762.81112830336 kcal/mol...
   Component nb differs by 8.125521019906861 kcal/mol...
   Component torsion differs by 2204.7340433129516 kcal/mol...
Molecule 7173 has energy difference of 179968.93111915328 kcal/mol; out of tolerance.
   Component bond differs by 10250.083476956364 kcal/mol...
   Component angle differs by 166585.15739184184 kcal/mol...
   Component nb differs by 33.37410417248622 kcal/mol...
   Component torsion differs by 3167.0643545275243 kcal/mol...
Molecule 7174 has energy difference of 119864.73809636635 kcal/mol; out of tolerance.
   Component bond differs by 7174.52772827272 kcal/mol...
   Component angle differs by 109860.48455778419 kcal/mol...
   Component nb differs by 19.262024575749983 kcal/mol...
   Component torsion differs by 2848.98783488518 kcal/mol...
Molecule 7175 has energy difference of 34130.307260993264 kcal/mol; out of tolerance.
   Component bond differs by 2826.93054028964 kcal/mol...
   Component angle differs by 28512.273970854818 kcal/mol...
   Component nb differs by 8.887329574358695 kcal/mol...
   Component torsion differs by 2799.9900794231553 kcal/mol...
Molecule 7177 has energy difference of 88110.28855258442 kcal/mol; out of tolerance.
   Component bond differs by 4697.918081015698 kcal/mol...
   Component angle differs by 82565.30475603571 kcal/mol...
   Component torsion differs by 850.6482165569918 kcal/mol...
Molecule 7181 has energy difference of 85745.10931259993 kcal/mol; out of tolerance.
   Component bond differs by 5332.668813415679 kcal/mol...
   Component angle differs by 77873.2826761512 kcal/mol...
   Component nb differs by 4.253958875517501 kcal/mol...
   Component torsion differs by 2543.4117819085673 kcal/mol...
Molecule 7182 has energy difference of 155989.94591514542 kcal/mol; out of tolerance.
   Component bond differs by 9923.04051264094 kcal/mol...
   Component angle differs by 139451.77873512107 kcal/mol...
   Component nb differs by 13.172772750347033 kcal/mol...
   Component torsion differs by 6628.299440133723 kcal/mol...
Molecule 7184 has energy difference of 147944.4436649504 kcal/mol; out of tolerance.
   Component bond differs by 9506.079428728 kcal/mol...
   Component angle differs by 130759.910259097 kcal/mol...
   Component nb differs by 19.554401923791826 kcal/mol...
   Component torsion differs by 7698.008379049205 kcal/mol...
Molecule 7186 has energy difference of 39345.787634152926 kcal/mol; out of tolerance.
   Component bond differs by 3162.3751632326835 kcal/mol...
   Component angle differs by 35425.60061975137 kcal/mol...
   Component torsion differs by 757.6716321768095 kcal/mol...
Molecule 7187 has energy difference of 129811.20230055631 kcal/mol; out of tolerance.
   Component bond differs by 7777.340983084791 kcal/mol...
   Component angle differs by 120876.04381073009 kcal/mol...
   Component nb differs by 15.044791136074346 kcal/mol...
   Component torsion differs by 1172.8622978775031 kcal/mol...
Molecule 7188 has energy difference of 174433.84845569683 kcal/mol; out of tolerance.
   Component bond differs by 9705.755854394165 kcal/mol...
   Component angle differs by 159831.8809834392 kcal/mol...
   Component nb differs by 14.153413826685135 kcal/mol...
   Component torsion differs by 4910.365031690173 kcal/mol...
Molecule 7192 has energy difference of 121539.92665894628 kcal/mol; out of tolerance.
   Component bond differs by 6913.997359159063 kcal/mol...
   Component angle differs by 110492.13088479439 kcal/mol...
   Component nb differs by 5.725234258939147 kcal/mol...
   Component torsion differs by 4139.523649251776 kcal/mol...
Molecule 7193 has energy difference of 165137.5111318433 kcal/mol; out of tolerance.
   Component bond differs by 7559.62567376792 kcal/mol...
   Component angle differs by 153376.1170600832 kcal/mol...
   Component nb differs by 13.900822364665839 kcal/mol...
   Component torsion differs by 4215.669220356839 kcal/mol...
Molecule 7195 has energy difference of 98881.14102944797 kcal/mol; out of tolerance.
   Component bond differs by 6564.139384716014 kcal/mol...
   Component angle differs by 86907.50689910672 kcal/mol...
   Component torsion differs by 5409.72518876973 kcal/mol...
Molecule 7196 has energy difference of 80450.524220507 kcal/mol; out of tolerance.
   Component bond differs by 5446.006505939428 kcal/mol...
   Component angle differs by 71525.60406263811 kcal/mol...
   Component nb differs by 10.177772114368423 kcal/mol...
   Component torsion differs by 3489.091424043844 kcal/mol...
Molecule 7197 has energy difference of 90716.39775652059 kcal/mol; out of tolerance.
   Component bond differs by 5852.211799950194 kcal/mol...
   Component angle differs by 80881.75900630529 kcal/mol...
   Component nb differs by 46.02203971561615 kcal/mol...
   Component torsion differs by 4028.448989980715 kcal/mol...
Molecule 7202 has energy difference of 58122.939442012765 kcal/mol; out of tolerance.
   Component bond differs by 5192.212061619368 kcal/mol...
   Component angle differs by 51565.14631897772 kcal/mol...
   Component nb differs by 6.14520936336984 kcal/mol...
   Component torsion differs by 1371.7262707790553 kcal/mol...
Molecule 7204 has energy difference of 72705.67911502517 kcal/mol; out of tolerance.
   Component bond differs by 4775.362260535483 kcal/mol...
   Component angle differs by 63341.83190953003 kcal/mol...
   Component torsion differs by 4591.478719154083 kcal/mol...
Molecule 7207 has energy difference of 128583.30595448616 kcal/mol; out of tolerance.
   Component bond differs by 9453.570185675557 kcal/mol...
   Component angle differs by 114693.10634117218 kcal/mol...
   Component nb differs by 121.25412901363174 kcal/mol...
   Component torsion differs by 4557.883556652073 kcal/mol...
Molecule 7212 has energy difference of 115214.09474980063 kcal/mol; out of tolerance.
   Component bond differs by 6849.349336118453 kcal/mol...
   Component angle differs by 106007.74597785017 kcal/mol...
   Component nb differs by 253.44876683759745 kcal/mol...
   Component torsion differs by 2610.4482026696305 kcal/mol...
Molecule 7220 has energy difference of 122591.45926389653 kcal/mol; out of tolerance.
   Component bond differs by 6995.267897048459 kcal/mol...
   Component angle differs by 112406.65311359108 kcal/mol...
   Component nb differs by 27.057499105064245 kcal/mol...
   Component torsion differs by 3216.5957523620514 kcal/mol...
Molecule 7222 has energy difference of 100619.48724372704 kcal/mol; out of tolerance.
   Component bond differs by 5553.862063468868 kcal/mol...
   Component angle differs by 92723.20211099942 kcal/mol...
   Component nb differs by 9.147431272599944 kcal/mol...
   Component torsion differs by 2351.570500531356 kcal/mol...
Molecule 7223 has energy difference of 111251.24058727076 kcal/mol; out of tolerance.
   Component bond differs by 6012.619507894977 kcal/mol...
   Component angle differs by 102156.73716195683 kcal/mol...
   Component torsion differs by 3082.277006169998 kcal/mol...
Molecule 7225 has energy difference of 105336.06296580505 kcal/mol; out of tolerance.
   Component bond differs by 6095.846889611235 kcal/mol...
   Component angle differs by 97621.5931707764 kcal/mol...
   Component nb differs by 12.127979948330019 kcal/mol...
   Component torsion differs by 1630.7508853657507 kcal/mol...
Molecule 7226 has energy difference of 51356.96483156816 kcal/mol; out of tolerance.
   Component bond differs by 3936.4815843104325 kcal/mol...
   Component angle differs by 45624.292298079265 kcal/mol...
   Component torsion differs by 1794.8210930206676 kcal/mol...
Molecule 7228 has energy difference of 166705.4334599193 kcal/mol; out of tolerance.
   Component bond differs by 10753.808636583335 kcal/mol...
   Component angle differs by 150783.9830504311 kcal/mol...
   Component nb differs by 20.232420053297847 kcal/mol...
   Component torsion differs by 5187.874192958155 kcal/mol...
Molecule 7230 has energy difference of 124078.5843342978 kcal/mol; out of tolerance.
   Component bond differs by 6899.019214685817 kcal/mol...
   Component angle differs by 111537.63243551896 kcal/mol...
   Component nb differs by 17.340730695141886 kcal/mol...
   Component torsion differs by 5659.273414788174 kcal/mol...
Molecule 7234 has energy difference of 90682.28358843234 kcal/mol; out of tolerance.
   Component bond differs by 5039.1064936562425 kcal/mol...
   Component angle differs by 85522.07330409752 kcal/mol...
   Component torsion differs by 124.38825450857385 kcal/mol...
Molecule 7235 has energy difference of 63194.676289302515 kcal/mol; out of tolerance.
   Component bond differs by 3800.3076327765602 kcal/mol...
   Component angle differs by 56960.4827877226 kcal/mol...
   Component nb differs by 4.124361338049138 kcal/mol...
   Component torsion differs by 2438.0102301414213 kcal/mol...
Molecule 7240 has energy difference of 182217.29353408 kcal/mol; out of tolerance.
   Component bond differs by 10512.306289165866 kcal/mol...
   Component angle differs by 166033.29141172091 kcal/mol...
   Component nb differs by 24.4538430102508 kcal/mol...
   Component torsion differs by 5696.1496762035 kcal/mol...
Molecule 7241 has energy difference of 89495.58219144016 kcal/mol; out of tolerance.
   Component bond differs by 3791.0409919497392 kcal/mol...
   Component angle differs by 82315.04505295017 kcal/mol...
   Component nb differs by 9.28125314718201 kcal/mol...
   Component torsion differs by 3398.777399687426 kcal/mol...
Molecule 7243 has energy difference of 142656.7068071303 kcal/mol; out of tolerance.
   Component bond differs by 6189.759987402216 kcal/mol...
   Component angle differs by 134634.6086212219 kcal/mol...
   Component nb differs by 16.28729612322754 kcal/mol...
   Component torsion differs by 1848.6254946293934 kcal/mol...
Molecule 7244 has energy difference of 155504.35763090797 kcal/mol; out of tolerance.
   Component bond differs by 8381.897600538416 kcal/mol...
   Component angle differs by 142782.24824803497 kcal/mol...
   Component nb differs by 16.982040666379984 kcal/mol...
   Component torsion differs by 4357.19382300096 kcal/mol...
Molecule 7245 has energy difference of 85851.52149627155 kcal/mol; out of tolerance.
   Component bond differs by 5002.757958943352 kcal/mol...
   Component angle differs by 78642.35048590548 kcal/mol...
   Component torsion differs by 2209.743547519031 kcal/mol...
Molecule 7247 has energy difference of 148609.94956143224 kcal/mol; out of tolerance.
   Component bond differs by 7527.977768332992 kcal/mol...
   Component angle differs by 133259.07738092315 kcal/mol...
   Component nb differs by 12.647928915360346 kcal/mol...
   Component torsion differs by 7835.542341091489 kcal/mol...
Molecule 7254 has energy difference of 53968.55019185 kcal/mol; out of tolerance.
   Component bond differs by 3456.30929954923 kcal/mol...
   Component angle differs by 49221.23916850206 kcal/mol...
   Component torsion differs by 1291.5056407072443 kcal/mol...
Molecule 7257 has energy difference of 76384.20853116631 kcal/mol; out of tolerance.
   Component bond differs by 4725.548643827516 kcal/mol...
   Component angle differs by 69052.38009777346 kcal/mol...
   Component torsion differs by 2609.726095213244 kcal/mol...
Molecule 7258 has energy difference of 153435.52027309348 kcal/mol; out of tolerance.
   Component bond differs by 9703.162495295323 kcal/mol...
   Component angle differs by 141271.27669186355 kcal/mol...
   Component torsion differs by 2463.622050337282 kcal/mol...
Molecule 7259 has energy difference of 119551.70779049152 kcal/mol; out of tolerance.
   Component bond differs by 8961.944249186046 kcal/mol...
   Component angle differs by 109032.35677718882 kcal/mol...
   Component nb differs by 7.158644207892605 kcal/mol...
   Component torsion differs by 1564.5654083245427 kcal/mol...
Molecule 7260 has energy difference of 84798.6701058171 kcal/mol; out of tolerance.
   Component bond differs by 5827.819700445758 kcal/mol...
   Component angle differs by 78869.77501784437 kcal/mol...
   Component nb differs by 97.46298397132917 kcal/mol...
   Component torsion differs by 198.53837149827996 kcal/mol...
Molecule 7261 has energy difference of 149472.80514740048 kcal/mol; out of tolerance.
   Component bond differs by 7943.557593563188 kcal/mol...
   Component angle differs by 138108.8655575871 kcal/mol...
   Component nb differs by 21.32987439358134 kcal/mol...
   Component torsion differs by 3441.7118706437577 kcal/mol...
Molecule 7272 has energy difference of 98873.06156169846 kcal/mol; out of tolerance.
   Component bond differs by 6495.4039548386945 kcal/mol...
   Component angle differs by 90990.59162158148 kcal/mol...
   Component nb differs by 4.558458124664234 kcal/mol...
   Component torsion differs by 1391.6244434029547 kcal/mol...
Molecule 7274 has energy difference of 81322.5867595646 kcal/mol; out of tolerance.
   Component bond differs by 5317.585932314897 kcal/mol...
   Component angle differs by 75154.86580285229 kcal/mol...
   Component torsion differs by 852.5147702191945 kcal/mol...
Molecule 7276 has energy difference of 120143.61368755109 kcal/mol; out of tolerance.
   Component bond differs by 7672.677996083816 kcal/mol...
   Component angle differs by 107742.97824181184 kcal/mol...
   Component torsion differs by 4731.079503352176 kcal/mol...
Molecule 7277 has energy difference of 137070.272728987 kcal/mol; out of tolerance.
   Component bond differs by 7775.484083485646 kcal/mol...
   Component angle differs by 124644.50004442382 kcal/mol...
   Component nb differs by 6.118587407722049 kcal/mol...
   Component torsion differs by 4656.407188485234 kcal/mol...
Molecule 7278 has energy difference of 73408.34406541346 kcal/mol; out of tolerance.
   Component bond differs by 4549.538302381869 kcal/mol...
   Component angle differs by 67554.72117674846 kcal/mol...
   Component nb differs by 6.544806864790524 kcal/mol...
   Component torsion differs by 1310.6293931479229 kcal/mol...
Molecule 7279 has energy difference of 62051.10774094264 kcal/mol; out of tolerance.
   Component bond differs by 4023.7206529603422 kcal/mol...
   Component angle differs by 53829.18777908868 kcal/mol...
   Component torsion differs by 4197.950483858365 kcal/mol...
Molecule 7280 has energy difference of 161944.67000992052 kcal/mol; out of tolerance.
   Component bond differs by 8806.436693918908 kcal/mol...
   Component angle differs by 148304.81114603954 kcal/mol...
   Component nb differs by 30.46645556892959 kcal/mol...
   Component torsion differs by 4863.88862553104 kcal/mol...
Molecule 7281 has energy difference of 129169.73755535966 kcal/mol; out of tolerance.
   Component bond differs by 6895.318792611716 kcal/mol...
   Component angle differs by 119331.47499307344 kcal/mol...
   Component nb differs by 12.4098019009649 kcal/mol...
   Component torsion differs by 2955.353571575465 kcal/mol...
Molecule 7285 has energy difference of 114582.41337982353 kcal/mol; out of tolerance.
   Component bond differs by 7009.044723233123 kcal/mol...
   Component angle differs by 104699.74827815515 kcal/mol...
   Component nb differs by 66.58529733651287 kcal/mol...
   Component torsion differs by 2940.2056757717587 kcal/mol...
Molecule 7287 has energy difference of 90303.43110291987 kcal/mol; out of tolerance.
   Component bond differs by 6523.171397229927 kcal/mol...
   Component angle differs by 82515.76218143698 kcal/mol...
   Component nb differs by 5.865885050279757 kcal/mol...
   Component torsion differs by 1270.363409303246 kcal/mol...
Molecule 7288 has energy difference of 41597.377867214505 kcal/mol; out of tolerance.
   Component bond differs by 2123.039694000321 kcal/mol...
   Component angle differs by 39478.36272239424 kcal/mol...
   Component nb differs by 4.024465343120022 kcal/mol...
Molecule 7290 has energy difference of 88139.29683883171 kcal/mol; out of tolerance.
   Component bond differs by 5082.985998547219 kcal/mol...
   Component angle differs by 80747.44278657903 kcal/mol...
   Component torsion differs by 2309.4142130124555 kcal/mol...
Molecule 7291 has energy difference of 97444.99873552853 kcal/mol; out of tolerance.
   Component bond differs by 6489.076441791535 kcal/mol...
   Component angle differs by 88235.81170413831 kcal/mol...
   Component nb differs by 6.117216349778863 kcal/mol...
   Component torsion differs by 2726.227805948461 kcal/mol...
Molecule 7292 has energy difference of 96795.13237630193 kcal/mol; out of tolerance.
   Component bond differs by 5736.712902595116 kcal/mol...
   Component angle differs by 89292.82588579453 kcal/mol...
   Component nb differs by 11.41035383672577 kcal/mol...
   Component torsion differs by 1777.003941749002 kcal/mol...
Molecule 7294 has energy difference of 128314.57189073364 kcal/mol; out of tolerance.
   Component bond differs by 9560.49988748928 kcal/mol...
   Component angle differs by 114094.61699594377 kcal/mol...
   Component nb differs by 35.097785714738315 kcal/mol...
   Component torsion differs by 4694.552793015327 kcal/mol...
Molecule 7295 has energy difference of 157222.78838802726 kcal/mol; out of tolerance.
   Component bond differs by 10560.618377957526 kcal/mol...
   Component angle differs by 137814.47243724248 kcal/mol...
   Component nb differs by 14.94944507072589 kcal/mol...
   Component torsion differs by 8862.64701789796 kcal/mol...
Molecule 7296 has energy difference of 179126.18973735115 kcal/mol; out of tolerance.
   Component bond differs by 11438.689605736421 kcal/mol...
   Component angle differs by 166268.64959174863 kcal/mol...
   Component nb differs by 306.8104474490456 kcal/mol...
   Component torsion differs by 1725.6609873151695 kcal/mol...
Molecule 7298 has energy difference of 66865.39842800317 kcal/mol; out of tolerance.
   Component bond differs by 5493.715725123152 kcal/mol...
   Component angle differs by 59372.73373015886 kcal/mol...
   Component nb differs by 43.459483346011275 kcal/mol...
   Component torsion differs by 2042.4084560671738 kcal/mol...
Molecule 7299 has energy difference of 101124.83974805889 kcal/mol; out of tolerance.
   Component bond differs by 4995.760712611226 kcal/mol...
   Component angle differs by 94447.72416121524 kcal/mol...
   Component nb differs by 5.379132294283126 kcal/mol...
   Component torsion differs by 1686.7340065267067 kcal/mol...
Molecule 7300 has energy difference of 181636.36964203254 kcal/mol; out of tolerance.
   Component bond differs by 11137.325985766643 kcal/mol...
   Component angle differs by 163544.82076490004 kcal/mol...
   Component nb differs by 8.098504848122198 kcal/mol...
   Component torsion differs by 6962.321396213964 kcal/mol...
Molecule 7302 has energy difference of 94824.06985300811 kcal/mol; out of tolerance.
   Component bond differs by 6751.139048629749 kcal/mol...
   Component angle differs by 82642.07002982064 kcal/mol...
   Component nb differs by 11.489830400130318 kcal/mol...
   Component torsion differs by 5442.350604957856 kcal/mol...
Molecule 7304 has energy difference of 156546.866390734 kcal/mol; out of tolerance.
   Component bond differs by 10287.297819268844 kcal/mol...
   Component angle differs by 142273.26787944164 kcal/mol...
   Component nb differs by 17.627305281551305 kcal/mol...
   Component torsion differs by 4003.9279973050175 kcal/mol...
Molecule 7305 has energy difference of 86841.14992228114 kcal/mol; out of tolerance.
   Component bond differs by 6334.923489550136 kcal/mol...
   Component angle differs by 78314.47234235387 kcal/mol...
   Component nb differs by 19.103776629879327 kcal/mol...
   Component torsion differs by 2210.8578670070096 kcal/mol...
Molecule 7306 has energy difference of 113999.78003938065 kcal/mol; out of tolerance.
   Component bond differs by 8329.910944161595 kcal/mol...
   Component angle differs by 101762.70984185926 kcal/mol...
   Component nb differs by 5.750357065546977 kcal/mol...
   Component torsion differs by 3912.9096104253513 kcal/mol...
Molecule 7309 has energy difference of 125662.3765280253 kcal/mol; out of tolerance.
   Component bond differs by 6564.255892153629 kcal/mol...
   Component angle differs by 114460.69174256206 kcal/mol...
   Component nb differs by 14.723694030219534 kcal/mol...
   Component torsion differs by 4652.152587339796 kcal/mol...
Molecule 7311 has energy difference of 142509.3227195852 kcal/mol; out of tolerance.
   Component bond differs by 9025.236367467596 kcal/mol...
   Component angle differs by 130248.1346777662 kcal/mol...
   Component nb differs by 9.10409405590122 kcal/mol...
   Component torsion differs by 3245.0557684073087 kcal/mol...
Molecule 7313 has energy difference of 155905.2507500821 kcal/mol; out of tolerance.
   Component bond differs by 8836.917087217143 kcal/mol...
   Component angle differs by 143754.5441335646 kcal/mol...
   Component nb differs by 5.8080619388347 kcal/mol...
   Component torsion differs by 3319.59759123919 kcal/mol...
Molecule 7316 has energy difference of 52057.5364884277 kcal/mol; out of tolerance.
   Component bond differs by 4282.073903614822 kcal/mol...
   Component angle differs by 45914.31915437286 kcal/mol...
   Component nb differs by 4.75271936656873 kcal/mol...
   Component torsion differs by 1865.8961498065821 kcal/mol...
Molecule 7317 has energy difference of 128504.53940055754 kcal/mol; out of tolerance.
   Component bond differs by 6968.175408581499 kcal/mol...
   Component angle differs by 115985.24462287626 kcal/mol...
   Component nb differs by 55.51604773914434 kcal/mol...
   Component torsion differs by 5606.635416838918 kcal/mol...
Molecule 7319 has energy difference of 67633.13861973274 kcal/mol; out of tolerance.
   Component bond differs by 4402.805959471184 kcal/mol...
   Component angle differs by 58885.48936639198 kcal/mol...
   Component torsion differs by 4343.44531267669 kcal/mol...
Molecule 7320 has energy difference of 115491.65799608437 kcal/mol; out of tolerance.
   Component bond differs by 7106.912561379561 kcal/mol...
   Component angle differs by 107416.76452065767 kcal/mol...
   Component nb differs by 94.69197372142291 kcal/mol...
   Component torsion differs by 1062.6728877685568 kcal/mol...
Molecule 7321 has energy difference of 121246.31709707036 kcal/mol; out of tolerance.
   Component bond differs by 5996.592952339566 kcal/mol...
   Component angle differs by 111798.10880897605 kcal/mol...
   Component nb differs by 13.709963116328126 kcal/mol...
   Component torsion differs by 3465.325298871095 kcal/mol...
Molecule 7322 has energy difference of 56247.96289600155 kcal/mol; out of tolerance.
   Component bond differs by 3583.62078635967 kcal/mol...
   Component angle differs by 52605.21932962963 kcal/mol...
   Component nb differs by 55.361575108628195 kcal/mol...
   Component torsion differs by 114.48435512087205 kcal/mol...
Molecule 7325 has energy difference of 148234.11167820208 kcal/mol; out of tolerance.
   Component bond differs by 9808.365450908199 kcal/mol...
   Component angle differs by 134756.33929902953 kcal/mol...
   Component nb differs by 45.15744906236507 kcal/mol...
   Component torsion differs by 3714.564377326758 kcal/mol...
Molecule 7329 has energy difference of 125707.2845197122 kcal/mol; out of tolerance.
   Component bond differs by 5893.782242014512 kcal/mol...
   Component angle differs by 118582.891333765 kcal/mol...
   Component nb differs by 8.231076438714595 kcal/mol...
   Component torsion differs by 1238.8420203714304 kcal/mol...
Molecule 7330 has energy difference of 158087.61624918954 kcal/mol; out of tolerance.
   Component bond differs by 8341.127811867344 kcal/mol...
   Component angle differs by 144719.13963448288 kcal/mol...
   Component nb differs by 14.055514587235294 kcal/mol...
   Component torsion differs by 5041.404317426534 kcal/mol...
Molecule 7333 has energy difference of 121161.3783263173 kcal/mol; out of tolerance.
   Component bond differs by 6376.88175780882 kcal/mol...
   Component angle differs by 109583.32224866774 kcal/mol...
   Component nb differs by 15.660158757223599 kcal/mol...
   Component torsion differs by 5216.834478597951 kcal/mol...
Molecule 7335 has energy difference of 104540.703264072 kcal/mol; out of tolerance.
   Component bond differs by 6248.077143606502 kcal/mol...
   Component angle differs by 93560.74280594528 kcal/mol...
   Component nb differs by 4.798124744979467 kcal/mol...
   Component torsion differs by 4736.681439265199 kcal/mol...
Molecule 7339 has energy difference of 60868.471982533854 kcal/mol; out of tolerance.
   Component bond differs by 4519.309836047444 kcal/mol...
   Component angle differs by 54841.04483719357 kcal/mol...
   Component torsion differs by 1511.7109930463305 kcal/mol...
Molecule 7340 has energy difference of 161172.14832759518 kcal/mol; out of tolerance.
   Component bond differs by 8832.400759965483 kcal/mol...
   Component angle differs by 147493.18160483163 kcal/mol...
   Component nb differs by 44.046150907148885 kcal/mol...
   Component torsion differs by 4890.612113705223 kcal/mol...
Molecule 7341 has energy difference of 90483.83358336499 kcal/mol; out of tolerance.
   Component bond differs by 4523.2202862693175 kcal/mol...
   Component angle differs by 83011.50587517949 kcal/mol...
   Component torsion differs by 2949.825908918871 kcal/mol...
Molecule 7342 has energy difference of 102733.24720859034 kcal/mol; out of tolerance.
   Component bond differs by 5128.590820937906 kcal/mol...
   Component angle differs by 95911.49363475463 kcal/mol...
   Component nb differs by 5.53608959961688 kcal/mol...
   Component torsion differs by 1698.6988424974245 kcal/mol...
Molecule 7346 has energy difference of 171659.81457319233 kcal/mol; out of tolerance.
   Component bond differs by 9420.268869188303 kcal/mol...
   Component angle differs by 155655.2839313459 kcal/mol...
   Component nb differs by 19.750719585051787 kcal/mol...
   Component torsion differs by 6604.012492243147 kcal/mol...
Molecule 7347 has energy difference of 137348.89905547598 kcal/mol; out of tolerance.
   Component bond differs by 8004.897299703692 kcal/mol...
   Component angle differs by 123989.17305899302 kcal/mol...
   Component nb differs by 57.87524631401357 kcal/mol...
   Component torsion differs by 5412.703943093289 kcal/mol...
Molecule 7348 has energy difference of 141886.95267960595 kcal/mol; out of tolerance.
   Component bond differs by 9855.287375742693 kcal/mol...
   Component angle differs by 127404.79540227131 kcal/mol...
   Component nb differs by 35.34536895468664 kcal/mol...
   Component torsion differs by 4662.215270546631 kcal/mol...
Molecule 7349 has energy difference of 141007.4517323908 kcal/mol; out of tolerance.
   Component bond differs by 8481.233203438585 kcal/mol...
   Component angle differs by 129528.01104043702 kcal/mol...
   Component nb differs by 52.52722184719323 kcal/mol...
   Component torsion differs by 3050.7347103623706 kcal/mol...
Molecule 7358 has energy difference of 164914.2555680082 kcal/mol; out of tolerance.
   Component bond differs by 8439.734583471385 kcal/mol...
   Component angle differs by 153069.35005891148 kcal/mol...
   Component nb differs by 71.63513906899715 kcal/mol...
   Component torsion differs by 3476.8060646943118 kcal/mol...
Molecule 7359 has energy difference of 50902.896106652406 kcal/mol; out of tolerance.
   Component bond differs by 3679.1867228301376 kcal/mol...
   Component angle differs by 42023.2898703086 kcal/mol...
   Component torsion differs by 5199.939683712939 kcal/mol...
Molecule 7360 has energy difference of 116553.54924878041 kcal/mol; out of tolerance.
   Component bond differs by 6890.619070052703 kcal/mol...
   Component angle differs by 109587.71164345593 kcal/mol...
   Component nb differs by 95.22815320796182 kcal/mol...
   Component torsion differs by 170.44668847975663 kcal/mol...
Molecule 7361 has energy difference of 112173.31974019743 kcal/mol; out of tolerance.
   Component bond differs by 6630.727474425935 kcal/mol...
   Component angle differs by 102122.29233344199 kcal/mol...
   Component nb differs by 5.343096081351077 kcal/mol...
   Component torsion differs by 3425.6430284108483 kcal/mol...
Molecule 7362 has energy difference of 157942.6630508334 kcal/mol; out of tolerance.
   Component bond differs by 8735.096450002258 kcal/mol...
   Component angle differs by 145267.00235227268 kcal/mol...
   Component nb differs by 16.794778095667972 kcal/mol...
   Component torsion differs by 3957.3590266541255 kcal/mol...
Molecule 7364 has energy difference of 100088.86567888285 kcal/mol; out of tolerance.
   Component bond differs by 5690.151332916131 kcal/mol...
   Component angle differs by 89809.85497011851 kcal/mol...
   Component nb differs by 10.952468910126443 kcal/mol...
   Component torsion differs by 4599.811844758314 kcal/mol...
Molecule 7365 has energy difference of 92733.09360003244 kcal/mol; out of tolerance.
   Component bond differs by 5659.773015756051 kcal/mol...
   Component angle differs by 84836.13897651012 kcal/mol...
   Component nb differs by 8.352718911504246 kcal/mol...
   Component torsion differs by 2245.5343266777604 kcal/mol...
Molecule 7367 has energy difference of 103746.52646356214 kcal/mol; out of tolerance.
   Component bond differs by 5529.017698119961 kcal/mol...
   Component angle differs by 96621.92752139905 kcal/mol...
   Component nb differs by 9.758606281195052 kcal/mol...
   Component torsion differs by 1605.339850324319 kcal/mol...
Molecule 7370 has energy difference of 117092.06027909549 kcal/mol; out of tolerance.
   Component bond differs by 6550.449642104423 kcal/mol...
   Component angle differs by 106109.55905519839 kcal/mol...
   Component nb differs by 10.029756815649192 kcal/mol...
   Component torsion differs by 4442.081338608324 kcal/mol...
Molecule 7373 has energy difference of 137249.47192769073 kcal/mol; out of tolerance.
   Component bond differs by 7182.300606173586 kcal/mol...
   Component angle differs by 124387.21883094915 kcal/mol...
   Component nb differs by 5.013109171219705 kcal/mol...
   Component torsion differs by 5684.965599739246 kcal/mol...
Molecule 7375 has energy difference of 86900.71087927227 kcal/mol; out of tolerance.
   Component bond differs by 6358.735649927094 kcal/mol...
   Component angle differs by 76953.14763600404 kcal/mol...
   Component torsion differs by 3591.34684567486 kcal/mol...
Molecule 7376 has energy difference of 96107.73655260039 kcal/mol; out of tolerance.
   Component bond differs by 5228.864174824265 kcal/mol...
   Component angle differs by 87400.5666160045 kcal/mol...
   Component torsion differs by 3481.3971620266893 kcal/mol...
Molecule 7378 has energy difference of 74558.60151300774 kcal/mol; out of tolerance.
   Component bond differs by 4233.107369249361 kcal/mol...
   Component angle differs by 67008.03493626462 kcal/mol...
   Component nb differs by 4.264803664962991 kcal/mol...
   Component torsion differs by 3321.7240111587184 kcal/mol...
Molecule 7379 has energy difference of 163327.46749005752 kcal/mol; out of tolerance.
   Component bond differs by 8408.245948542139 kcal/mol...
   Component angle differs by 151087.68514735912 kcal/mol...
   Component nb differs by 11.855411894552875 kcal/mol...
   Component torsion differs by 3843.3918060508104 kcal/mol...
Molecule 7380 has energy difference of 138784.51070881836 kcal/mol; out of tolerance.
   Component bond differs by 6338.115007028122 kcal/mol...
   Component angle differs by 129418.09000134222 kcal/mol...
   Component nb differs by 16.599138575592058 kcal/mol...
   Component torsion differs by 3044.904839023582 kcal/mol...
Molecule 7382 has energy difference of 178393.6859256589 kcal/mol; out of tolerance.
   Component bond differs by 11189.45884552072 kcal/mol...
   Component angle differs by 162751.3994758739 kcal/mol...
   Component nb differs by 89.08401438440326 kcal/mol...
   Component torsion differs by 4541.911618648691 kcal/mol...
Molecule 7385 has energy difference of 145206.6571881418 kcal/mol; out of tolerance.
   Component bond differs by 9158.730644875348 kcal/mol...
   Component angle differs by 133100.01642628957 kcal/mol...
   Component nb differs by 21.138664521226563 kcal/mol...
   Component torsion differs by 2969.048781498092 kcal/mol...
Molecule 7386 has energy difference of 105467.02727527659 kcal/mol; out of tolerance.
   Component bond differs by 6384.5483518434785 kcal/mol...
   Component angle differs by 95957.57624158806 kcal/mol...
   Component nb differs by 12.079185864617848 kcal/mol...
   Component torsion differs by 3136.9818677096923 kcal/mol...
Molecule 7395 has energy difference of 85028.52544271768 kcal/mol; out of tolerance.
   Component bond differs by 6003.391086304054 kcal/mol...
   Component angle differs by 76370.90655854557 kcal/mol...
   Component nb differs by 8.112314943738962 kcal/mol...
   Component torsion differs by 2662.3401128118085 kcal/mol...
Molecule 7396 has energy difference of 153914.79903127527 kcal/mol; out of tolerance.
   Component bond differs by 9980.895290130271 kcal/mol...
   Component angle differs by 140929.2020225821 kcal/mol...
   Component nb differs by 20.87681212995222 kcal/mol...
   Component torsion differs by 3025.578530692872 kcal/mol...
Molecule 7399 has energy difference of 92258.59780388558 kcal/mol; out of tolerance.
   Component bond differs by 5393.293497096949 kcal/mol...
   Component angle differs by 85425.9036972709 kcal/mol...
   Component torsion differs by 1441.8452562961702 kcal/mol...
Molecule 7403 has energy difference of 136775.2237813378 kcal/mol; out of tolerance.
   Component bond differs by 9180.194190282386 kcal/mol...
   Component angle differs by 124176.64442109084 kcal/mol...
   Component nb differs by 35.67053067657791 kcal/mol...
   Component torsion differs by 3454.055700641157 kcal/mol...
Molecule 7406 has energy difference of 113698.92501882438 kcal/mol; out of tolerance.
   Component bond differs by 6363.2327814030095 kcal/mol...
   Component angle differs by 104889.39261007792 kcal/mol...
   Component torsion differs by 2447.8111817799327 kcal/mol...
Molecule 7407 has energy difference of 148584.71810830242 kcal/mol; out of tolerance.
   Component bond differs by 11094.234954189793 kcal/mol...
   Component angle differs by 131266.7408965107 kcal/mol...
   Component nb differs by 34.32087139263183 kcal/mol...
   Component torsion differs by 6258.063128994599 kcal/mol...
Molecule 7410 has energy difference of 90282.63864065734 kcal/mol; out of tolerance.
   Component bond differs by 6021.655799913257 kcal/mol...
   Component angle differs by 81310.42124229214 kcal/mol...
   Component torsion differs by 2953.5995385482747 kcal/mol...
Molecule 7414 has energy difference of 51399.01416869897 kcal/mol; out of tolerance.
   Component bond differs by 3512.051113096796 kcal/mol...
   Component angle differs by 47122.84098619451 kcal/mol...
   Component torsion differs by 764.4972772529399 kcal/mol...
Molecule 7419 has energy difference of 124988.3774396394 kcal/mol; out of tolerance.
   Component bond differs by 6638.466541680829 kcal/mol...
   Component angle differs by 114669.35398927635 kcal/mol...
   Component nb differs by 14.206913172591753 kcal/mol...
   Component torsion differs by 3694.7638218548136 kcal/mol...
Molecule 7420 has energy difference of 147721.71750915216 kcal/mol; out of tolerance.
   Component bond differs by 8979.1687258529 kcal/mol...
   Component angle differs by 135937.5902320755 kcal/mol...
   Component nb differs by 32.40574509959655 kcal/mol...
   Component torsion differs by 2837.3642963233465 kcal/mol...
Molecule 7422 has energy difference of 113511.68202553305 kcal/mol; out of tolerance.
   Component bond differs by 6678.433553062908 kcal/mol...
   Component angle differs by 104093.31713694186 kcal/mol...
   Component torsion differs by 2740.859793473617 kcal/mol...
Molecule 7425 has energy difference of 169043.14831695298 kcal/mol; out of tolerance.
   Component bond differs by 9932.557090439836 kcal/mol...
   Component angle differs by 152838.4600400493 kcal/mol...
   Component torsion differs by 6274.925804855859 kcal/mol...
Molecule 7426 has energy difference of 39959.27213081737 kcal/mol; out of tolerance.
   Component bond differs by 2613.7155399715266 kcal/mol...
   Component angle differs by 33745.02698727499 kcal/mol...
   Component torsion differs by 3599.987725131934 kcal/mol...
Molecule 7429 has energy difference of 90416.14258852911 kcal/mol; out of tolerance.
   Component bond differs by 4692.5939604848645 kcal/mol...
   Component angle differs by 82610.21216938415 kcal/mol...
   Component nb differs by 4.359564473060647 kcal/mol...
   Component torsion differs by 3117.6960231331545 kcal/mol...
Molecule 7434 has energy difference of 55978.91015714984 kcal/mol; out of tolerance.
   Component bond differs by 3275.443092662523 kcal/mol...
   Component angle differs by 50307.8104794569 kcal/mol...
   Component nb differs by 4.164647997670884 kcal/mol...
   Component torsion differs by 2399.8212330280867 kcal/mol...
Molecule 7437 has energy difference of 135176.02468752343 kcal/mol; out of tolerance.
   Component bond differs by 7688.657130773422 kcal/mol...
   Component angle differs by 125082.5573986 kcal/mol...
   Component nb differs by 23.47096563405218 kcal/mol...
   Component torsion differs by 2428.2811237841147 kcal/mol...
Molecule 7440 has energy difference of 132079.63260887263 kcal/mol; out of tolerance.
   Component bond differs by 6139.096311648614 kcal/mol...
   Component angle differs by 123757.38690587893 kcal/mol...
   Component nb differs by 14.418704275190525 kcal/mol...
   Component torsion differs by 2197.5680956202764 kcal/mol...
Molecule 7441 has energy difference of 122134.31726256784 kcal/mol; out of tolerance.
   Component bond differs by 7669.432521084625 kcal/mol...
   Component angle differs by 109394.48321030992 kcal/mol...
   Component nb differs by 15.45158389231441 kcal/mol...
   Component torsion differs by 5085.8531150656045 kcal/mol...
Molecule 7442 has energy difference of 151240.77849746935 kcal/mol; out of tolerance.
   Component bond differs by 12158.682788472066 kcal/mol...
   Component angle differs by 133652.83392092586 kcal/mol...
   Component nb differs by 24.136756255855236 kcal/mol...
   Component torsion differs by 5453.398544327274 kcal/mol...
Molecule 7446 has energy difference of 141473.2709647661 kcal/mol; out of tolerance.
   Component bond differs by 6596.574388832311 kcal/mol...
   Component angle differs by 133665.66661887977 kcal/mol...
   Component nb differs by 15.611259493077945 kcal/mol...
   Component torsion differs by 1226.6412165470863 kcal/mol...
Molecule 7449 has energy difference of 83279.91866483628 kcal/mol; out of tolerance.
   Component bond differs by 5880.0053012510225 kcal/mol...
   Component angle differs by 72170.13290611634 kcal/mol...
   Component torsion differs by 5232.48736527331 kcal/mol...
Molecule 7452 has energy difference of 128377.00370763385 kcal/mol; out of tolerance.
   Component bond differs by 6276.42397685944 kcal/mol...
   Component angle differs by 120604.32773854886 kcal/mol...
   Component nb differs by 15.810087738623881 kcal/mol...
   Component torsion differs by 1512.0620799641547 kcal/mol...
Molecule 7454 has energy difference of 168248.05719568173 kcal/mol; out of tolerance.
   Component bond differs by 10469.237872302907 kcal/mol...
   Component angle differs by 152317.25330249436 kcal/mol...
   Component nb differs by 33.91578887494212 kcal/mol...
   Component torsion differs by 5495.481809759422 kcal/mol...
Molecule 7455 has energy difference of 72029.86353132372 kcal/mol; out of tolerance.
   Component bond differs by 3548.1443458714107 kcal/mol...
   Component angle differs by 65293.39391712322 kcal/mol...
   Component nb differs by 11.815550354876313 kcal/mol...
   Component torsion differs by 3200.140818683965 kcal/mol...
Molecule 7456 has energy difference of 60976.601810373766 kcal/mol; out of tolerance.
   Component bond differs by 4983.301606398666 kcal/mol...
   Component angle differs by 53210.35907750675 kcal/mol...
   Component torsion differs by 2785.8174517325833 kcal/mol...
Molecule 7462 has energy difference of 118482.7999723209 kcal/mol; out of tolerance.
   Component bond differs by 6916.127295972204 kcal/mol...
   Component angle differs by 109258.52567616242 kcal/mol...
   Component nb differs by 25.066303095101954 kcal/mol...
   Component torsion differs by 2333.2133032813877 kcal/mol...
Molecule 7467 has energy difference of 157844.13709596315 kcal/mol; out of tolerance.
   Component bond differs by 10138.892887499946 kcal/mol...
   Component angle differs by 144743.47370232813 kcal/mol...
   Component nb differs by 22.740791561340806 kcal/mol...
   Component torsion differs by 2984.5112976964065 kcal/mol...
Molecule 7468 has energy difference of 140127.47832711905 kcal/mol; out of tolerance.
   Component bond differs by 8506.110291789904 kcal/mol...
   Component angle differs by 127727.89378016957 kcal/mol...
   Component nb differs by 36.66226638958176 kcal/mol...
   Component torsion differs by 3930.13652154916 kcal/mol...
Molecule 7469 has energy difference of 87850.72387339117 kcal/mol; out of tolerance.
   Component bond differs by 6189.608975171948 kcal/mol...
   Component angle differs by 81050.67502827197 kcal/mol...
   Component nb differs by 8.164829550028477 kcal/mol...
   Component torsion differs by 618.604699497279 kcal/mol...
Molecule 7470 has energy difference of 103193.91170254113 kcal/mol; out of tolerance.
   Component bond differs by 6867.751997729753 kcal/mol...
   Component angle differs by 94429.49982144934 kcal/mol...
   Component nb differs by 13.04185562926704 kcal/mol...
   Component torsion differs by 1909.7017389913046 kcal/mol...
Molecule 7474 has energy difference of 124732.95575495878 kcal/mol; out of tolerance.
   Component bond differs by 7594.26663303203 kcal/mol...
   Component angle differs by 112504.43582197356 kcal/mol...
   Component nb differs by 17.904050055552812 kcal/mol...
   Component torsion differs by 4652.157350008732 kcal/mol...
Molecule 7475 has energy difference of 49988.40740950879 kcal/mol; out of tolerance.
   Component bond differs by 2474.743304165983 kcal/mol...
   Component angle differs by 45718.84641838987 kcal/mol...
   Component nb differs by 5.182085357266469 kcal/mol...
   Component torsion differs by 1799.9997723102065 kcal/mol...
Molecule 7476 has energy difference of 53208.751039821356 kcal/mol; out of tolerance.
   Component bond differs by 4195.423889318919 kcal/mol...
   Component angle differs by 46601.574688210785 kcal/mol...
   Component nb differs by 5.055086183068931 kcal/mol...
   Component torsion differs by 2416.807548474724 kcal/mol...
Molecule 7480 has energy difference of 124497.84965834151 kcal/mol; out of tolerance.
   Component bond differs by 6660.125593819165 kcal/mol...
   Component angle differs by 115343.95972632064 kcal/mol...
   Component nb differs by 17.576500779127777 kcal/mol...
   Component torsion differs by 2511.3408389808224 kcal/mol...
Molecule 7482 has energy difference of 124751.76545519308 kcal/mol; out of tolerance.
   Component bond differs by 7456.855269091502 kcal/mol...
   Component angle differs by 111863.32667889023 kcal/mol...
   Component nb differs by 19.64772687598147 kcal/mol...
   Component torsion differs by 5451.231234087325 kcal/mol...
Molecule 7483 has energy difference of 52730.82918420306 kcal/mol; out of tolerance.
   Component bond differs by 4163.694241558985 kcal/mol...
   Component angle differs by 45540.37544773642 kcal/mol...
   Component torsion differs by 3030.016744187736 kcal/mol...
Molecule 7484 has energy difference of 96074.74240357488 kcal/mol; out of tolerance.
   Component bond differs by 6557.6140570145135 kcal/mol...
   Component angle differs by 84287.18283901832 kcal/mol...
   Component torsion differs by 5228.454858166105 kcal/mol...
Molecule 7487 has energy difference of 93104.13213326044 kcal/mol; out of tolerance.
   Component bond differs by 3881.6008897106017 kcal/mol...
   Component angle differs by 86591.5631762308 kcal/mol...
   Component nb differs by 26.544943373517818 kcal/mol...
   Component torsion differs by 2657.5130106925626 kcal/mol...
Molecule 7488 has energy difference of 152604.7011859749 kcal/mol; out of tolerance.
   Component bond differs by 8440.549699462152 kcal/mol...
   Component angle differs by 138472.11905149504 kcal/mol...
   Component nb differs by 14.990827766441523 kcal/mol...
   Component torsion differs by 5707.023262784151 kcal/mol...
Molecule 7492 has energy difference of 85031.00190626278 kcal/mol; out of tolerance.
   Component bond differs by 6068.694053230302 kcal/mol...
   Component angle differs by 73984.85332039301 kcal/mol...
   Component torsion differs by 4976.060646132825 kcal/mol...
Molecule 7498 has energy difference of 107100.24363573703 kcal/mol; out of tolerance.
   Component bond differs by 8094.329774251726 kcal/mol...
   Component angle differs by 93840.48311922522 kcal/mol...
   Component torsion differs by 5165.094756678287 kcal/mol...
Molecule 7500 has energy difference of 104811.38261812582 kcal/mol; out of tolerance.
   Component bond differs by 7936.436134076739 kcal/mol...
   Component angle differs by 91805.20970963998 kcal/mol...
   Component torsion differs by 5071.88731184839 kcal/mol...
Molecule 7503 has energy difference of 115190.80511057106 kcal/mol; out of tolerance.
   Component bond differs by 6262.721931298013 kcal/mol...
   Component angle differs by 106058.19861481783 kcal/mol...
   Component nb differs by 15.665196580312207 kcal/mol...
   Component torsion differs by 2885.549761035545 kcal/mol...
Molecule 7504 has energy difference of 33021.60464482535 kcal/mol; out of tolerance.
   Component bond differs by 2279.0034007991694 kcal/mol...
   Component angle differs by 28338.971263834046 kcal/mol...
   Component torsion differs by 2403.206215613892 kcal/mol...

3.C: Focus on the specific atoms responsible for these energy differences

Pull specific molecules with energy differences, focus on those terms responsible for the differences in the energy, and try and find which specific atoms are most responsible for those energies.

Adapting code from github.com/open-forcefield-group/open-forcefield-data, specifically under model systems the substructure depiction and smarts depiction ipython notebooks under Frosst_AlkEthOH. Some updates were made to getValenceEnergyComponent here to allow for verbosity and fix a bug relating to torsion numbering where torsion atoms were checked using a set, which is not correct for torsions (order matters).

Define utility function for extracting energy of a specified energy term for a specified group of atoms



In [5]:

    
import copy
from simtk import openmm, unit
def getValenceEnergyComponent(system, positions, atoms, verbose = False):
    """
    Get the OpenMM valence energy corresponding to a specified set of atoms (bond, angle, torsion).
    
    Parameters
    ----------
    system : simtk.openmm.System
       The OpenMM System object for the molecule
    positions : simtk.unit.Quantity of dimension (natoms,3) with units compatible with angstroms
       The positions of the molecule
    atoms : list or set of int
       The set of atoms in the bond, angle, or torsion.
    verbose : bool (optional)
        Be verbose. Default False. 

    Returns
    -------
    potential : simtk.unit.Quantity with units compatible with kilocalories_per_mole
       The energy of the valence component.
    """
    atoms = set(atoms)
    natoms = len(atoms) # number of atoms
    # Create a copy of the original System object so we can manipulate it
    system = copy.deepcopy(system)
    # Determine Force types to keep
    if natoms == 2:
        forcename = 'HarmonicBondForce'
    elif natoms == 3:
        forcename = 'HarmonicAngleForce'
    elif natoms == 4:
        forcename = 'PeriodicTorsionForce'
    else:
        raise Exception('len(atoms) = %d, but must be in [2,3,4] for bond, angle, or torsion' % len(atoms))
    # Discard Force objects we don't need
    for force_index in reversed(range(system.getNumForces())):
        if system.getForce(force_index).__class__.__name__ != forcename:
            system.removeForce(force_index)

    # Report on constraints
    if forcename == 'HarmonicBondForce':
        for constraint_index in range(system.getNumConstraints()):
            [i, j, r0] = system.getConstraintParameters(constraint_index)
            if set([i,j]) == atoms:
                print('Bond is constrained')        
            
    # Zero out force components that don't involve the atoms
    for force_index in range(system.getNumForces()):
        force = system.getForce(force_index)
        if forcename == 'HarmonicBondForce':
            for param_index in range(force.getNumBonds()):
                [i, j, r0, K] = force.getBondParameters(param_index)
                if set([i,j]) != atoms:
                    K *= 0
                else:
                    if verbose: print('Match found: bond parameter %d : r0 = %s, K = %s' % (param_index, str(r0), str(K)))
                force.setBondParameters(param_index, i, j, r0, K)
        elif forcename == 'HarmonicAngleForce':
            for param_index in range(force.getNumAngles()):
                [i, j, k, theta0, K] = force.getAngleParameters(param_index)
                if set([i,j,k]) != atoms:
                    K *= 0
                else:
                    if verbose: print('Match found: angle parameter %d : theta0 = %s, K = %s' % (param_index, str(theta0), str(K)))
                force.setAngleParameters(param_index, i, j, k, theta0, K)
        elif forcename == 'PeriodicTorsionForce':
            for param_index in range(force.getNumTorsions()):
                [i, j, k, l, periodicity, phase, K] = force.getTorsionParameters(param_index)
                # The below is a bug for torsions, since (1, 2, 3, 4) is different from (3,4,1,2) (i.e. in cyclobutane)
                # Also in impropers, sometimes the same atoms may be involved as in a torsion but in different order
                #if set([i,j,k,l]) != atoms:
                # Correct would be this, I think (DLM):
                if [i,j,k,l] != list(atoms) and [l,k,j,i] != list(atoms):
                    K *= 0
                else:
                    if verbose: print('Match found: torsion parameter %d : periodicity = %s, phase = %s, K = %s' % (param_index, str(periodicity), str(phase), str(K)))
                force.setTorsionParameters(param_index, i, j, k, l, periodicity, phase, K)
    # Compute energy
    platform = openmm.Platform.getPlatformByName('Reference')
    integrator = openmm.VerletIntegrator(1.0 * unit.femtoseconds)
    context = openmm.Context(system, integrator, platform)
    context.setPositions(positions)
    potential = context.getState(getEnergy=True).getPotentialEnergy()
    del context, integrator, system
    # Return energy
    return potential

def getNBParams(system, atom, verbose = False):
    """
    Get the OpenMM nonbonded parameters assigned to a specified atom.
    
    Parameters
    ----------
    system : simtk.openmm.System
       The OpenMM System object for the molecule
    atom : int
       The atom involved
    verbose : bool (optional)
        Be verbose. Default False. 

    Returns
    -------
    q, sigma, epsilon : simtk.unit.Quantity (units compatible with elementary charge, angstrom, and kilocalories per mole)
       The nonbonded parameters
    """

    for force_index in range(system.getNumForces()):
        force = system.getForce(force_index)
        if force.__class__.__name__ =='NonbondedForce':
            # Get parameters on this atom
            q, sigma, epsilon = force.getParticleParameters(atom)
            return q, sigma, epsilon
        else:
            continue

Find parameters that could be responsible for the differences, then check energies on atoms labeled by those parameters

Use the forcefield labeling feature to see which parameters/SMIRKS are applied to those force terms in the problematic molecule(s), then pull atoms labeled by those force terms and see which ones are responsible for the differences.

Note that currently this does no checking for energy differences due to nonbonded parameters.



In [6]:

    
# Pick a specific problematic molecule to look at for now
targetmol = [k for k in components_out_of_tolerance.keys()][2]
# Convert component names to force names
forcename = { 'bond':'HarmonicBondGenerator', 'angle':'HarmonicAngleGenerator', 'torsion':'PeriodicTorsionGenerator', 'nb':'NonbondedGenerator'}

# Pull oemol and see what parameters are used
oemol = oemols_tripos[targetmol]
molecule_labels = ff.labelMolecules( [oemol])

# Generate OpenMM systems from SMIRFF and AMBER for this molecule
# First, system from smirff
topology = generateTopologyFromOEMol(oemol)
smirff_system = ff.createSystem(topology, [oemol])
# Now, generate system from AMBER files
topology, amber_system, positions = create_system_from_amber( 'zinc_frosst_amber/zinc%s.prmtop' % targetmol, 'zinc_frosst_amber/zinc%s.crd' % targetmol, verbose = False )

# For this molecule, loop over components out of tolerance and look at energies for specific atoms
# to find where the big differences occur
print("Examining energy differences for valence terms with significant differences in molecule number %s" % targetmol)
problem_smirks = {}
problem_pids = {}
good_smirks = {}
good_pids = {}
compnames = copy.deepcopy(components_out_of_tolerance[targetmol])

# Check nonbonded parameters (vdW in particular) for parameter consistency
if 'nb' in compnames: 
    print("\nSignificant parameter differences in vdW parameters:")
    comp = 'nb'
    force = forcename[comp]
    # Build list of all sets of atoms involved in this force type
    atom_lists = [ molecule_labels[0][force][idx][0] for idx in range(len(molecule_labels[0][force]))]
    smirks_list = [ molecule_labels[0][force][idx][2] for idx in range(len(molecule_labels[0][force]))]
    pid_list = [ molecule_labels[0][force][idx][1] for idx in range(len(molecule_labels[0][force]))]
    
    # Cross-check parameters of atoms involved in this force term
    for idx, atomgroup in enumerate(atom_lists):
        q, sigma, epsilon = getNBParams( smirff_system, atomgroup[0])
        q_a, sigma_a, epsilon_a = getNBParams( amber_system, atomgroup[0])
        # Use a tolerance of 10% and see if it's different by more than that
        if np.abs(sigma_a - sigma) > sigma*0.1:
            print("   For atom %s, SMIRFF sigma is %s and AMBER sigma is %s" % (atomgroup[0], sigma, sigma_a))
        if np.abs(epsilon_a - epsilon) > epsilon*0.1:
            print("   For atom %s, SMIRFF epsilon is %s and AMBER epsilon is %s" % (atomgroup[0], epsilon, epsilon_a))
        
    
    # Remove this before going on to valence params
    compnames.remove('nb') 

# Check valence parameters for energy consistency
for comp in compnames:
    print("\nEnergy differences for %s terms:" % comp)
    force = forcename[comp]
    problem_smirks[comp] = {}
    problem_pids[comp] = {}
    good_smirks[comp] = {}
    good_pids[comp] = {}
    # Build list of all sets of atoms involved in this force type
    atom_lists = [ molecule_labels[0][force][idx][0] for idx in range(len(molecule_labels[0][force]))]
    smirks_list = [ molecule_labels[0][force][idx][2] for idx in range(len(molecule_labels[0][force]))]
    pid_list = [ molecule_labels[0][force][idx][1] for idx in range(len(molecule_labels[0][force]))]
    # Use utility functionality above to cross-check energy of this force term for these atoms
    for idx,atomgroup in enumerate(atom_lists):
        if len(atomgroup) > 1: # Skip nonbonded terms as we're looking at valence energies
            smirff_term = getValenceEnergyComponent( smirff_system, positions, atomgroup)
            amber_term = getValenceEnergyComponent( amber_system, positions, atomgroup)
            diff = np.abs(smirff_term-amber_term)
            #print(atomgroup, "diff=", diff)
            #print(smirff_term, amber_term)
            
            smirks = smirks_list[idx]
            pid = pid_list[idx]
            
            #When we find a difference, get what smirks and param id are responsible and accumulate stats
            if diff > component_tol:
                print("    Significant difference (%s) for %s (%s, parameter %s)" % (diff, str(atomgroup), smirks, pid))
                if not smirks in problem_smirks[comp]:
                    problem_smirks[comp][smirks]=1
                    problem_pids[comp][pid]=1
                else:
                    problem_smirks[comp][smirks]+=1
                    problem_pids[comp][pid]+=1
                    
                #next just print useful info about when/where different, maybe depict
            # If it's not significantly different
            else:
                #print("    Not different for %s (%s, parameter %s)" % (str(atomgroup), smirks, pid))
                if not smirks in good_smirks[comp]:
                    good_smirks[comp][smirks]=1
                    good_pids[comp][pid]=1
                else:
                    good_smirks[comp][smirks]+=1
                    good_pids[comp][pid]+=1
                    
    # Print info on population of terms which are problematic
    allsmirks = set(problem_smirks[comp].keys()).union(set(good_smirks[comp].keys()))
    for smirks in allsmirks:
        goodct = 0
        probct = 0
        if smirks in problem_smirks[comp]:
            probct = problem_smirks[comp][smirks]
        if smirks in good_smirks[comp]:
            goodct = good_smirks[comp][smirks]
        print('\n    SMIRKS %s is problematic in %d cases but is OK in %d cases' % (smirks, probct, goodct))
            
# Note that the above doesn't check nonbonded parameters









    



Examining energy differences for valence terms with significant differences in molecule number 6

Significant parameter differences in vdW parameters:
   For atom 0, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695084507406 nm
   For atom 1, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 1, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 2, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 2, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 3, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 3, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 4, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 4, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 5, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 5, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 6, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 6, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 7, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695084507406 nm
   For atom 8, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 8, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 9, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.2959921901644687 nm
   For atom 9, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.8786399993381852 kJ/mol
   For atom 10, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 10, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 11, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 11, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 12, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 12, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 13, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 13, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 14, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 14, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 15, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695079448314 nm
   For atom 15, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.35982400053705343 kJ/mol
   For atom 16, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.33996695084507406 nm
   For atom 17, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.30000123432245224 nm
   For atom 17, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.7112800004413506 kJ/mol
   For atom 18, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.3066473387458142 nm
   For atom 18, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.8803136010405576 kJ/mol
   For atom 19, SMIRFF sigma is 0.17817974362806788 nm and AMBER sigma is 0.3066473387458142 nm
   For atom 19, SMIRFF epsilon is 0.41840000000000005 kJ/mol and AMBER epsilon is 0.8803136010405576 kJ/mol
   For atom 20, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.26495327872602226 nm
   For atom 21, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.26495327872602226 nm
   For atom 22, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.26495327872602226 nm
   For atom 23, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.2599642458735085 nm
   For atom 24, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.2599642458735085 nm
   For atom 25, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.2599642458735085 nm
   For atom 26, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.2599642458735085 nm
   For atom 27, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.2599642458735085 nm
   For atom 28, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.2599642458735085 nm
   For atom 29, SMIRFF sigma is 0.10690784617684071 nm and AMBER sigma is 0.2599642458735085 nm
   For atom 30, SMIRFF sigma is 0.0 nm and AMBER sigma is 0.08908987181403394 nm
   For atom 31, SMIRFF sigma is 0.0 nm and AMBER sigma is 0.08908987181403394 nm

Energy differences for bond terms:
    Significant difference (18.872602061574916 kJ/mol) for [0, 1] ([#6:1]~[#6a:2], parameter b2)
    Significant difference (1732.647418324547 kJ/mol) for [0, 20] ([*:1]~[*:2], parameter b0)
    Significant difference (1732.3739698195498 kJ/mol) for [0, 21] ([*:1]~[*:2], parameter b0)
    Significant difference (1732.3487675613949 kJ/mol) for [0, 22] ([*:1]~[*:2], parameter b0)
    Significant difference (1770.8297966627183 kJ/mol) for [2, 23] ([*:1]~[*:2], parameter b0)
    Significant difference (1770.713387807108 kJ/mol) for [3, 24] ([*:1]~[*:2], parameter b0)
    Significant difference (853.8010817004924 kJ/mol) for [4, 17] ([*:1]~[*:2], parameter b0)
    Significant difference (22.84779267647483 kJ/mol) for [5, 7] ([#6:1]~[#6a:2], parameter b2)
    Significant difference (1770.9305083874794 kJ/mol) for [6, 25] ([*:1]~[*:2], parameter b0)
    Significant difference (681.5613889824648 kJ/mol) for [7, 19] ([*:1]~[*:2], parameter b0)
    Significant difference (1296.5975789026465 kJ/mol) for [8, 9] ([*:1]~[*:2], parameter b0)
    Significant difference (1770.6044677791265 kJ/mol) for [11, 26] ([*:1]~[*:2], parameter b0)
    Significant difference (1770.7585643428324 kJ/mol) for [12, 27] ([*:1]~[*:2], parameter b0)
    Significant difference (1770.7930129980646 kJ/mol) for [13, 28] ([*:1]~[*:2], parameter b0)
    Significant difference (1770.6152491266823 kJ/mol) for [14, 29] ([*:1]~[*:2], parameter b0)
    Significant difference (20.043680237992934 kJ/mol) for [15, 16] ([#6:1]~[#6a:2], parameter b2)
    Significant difference (648.727236891075 kJ/mol) for [16, 17] ([*:1]~[*:2], parameter b0)
    Significant difference (681.4758579367843 kJ/mol) for [16, 18] ([*:1]~[*:2], parameter b0)
    Significant difference (2232.2842091589127 kJ/mol) for [18, 30] ([*:1]~[*:2], parameter b0)
    Significant difference (2232.476428423894 kJ/mol) for [19, 31] ([*:1]~[*:2], parameter b0)

    SMIRKS [#6:1]~[#6a:2] is problematic in 3 cases but is OK in 13 cases

    SMIRKS [#6:1]~[#6:2] is problematic in 0 cases but is OK in 2 cases

    SMIRKS [*:1]~[*:2] is problematic in 17 cases but is OK in 0 cases

Energy differences for angle terms:
    Significant difference (9193.561222052944 kJ/mol) for [0, 1, 6] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9194.145344141167 kJ/mol) for [0, 1, 2] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7636.713374912852 kJ/mol) for [1, 0, 20] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7636.394205409518 kJ/mol) for [1, 0, 21] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7636.75527544698 kJ/mol) for [1, 0, 22] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9174.577223478072 kJ/mol) for [1, 6, 5] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9178.386050210742 kJ/mol) for [1, 6, 25] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9228.781281546177 kJ/mol) for [1, 2, 3] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9150.8971322126 kJ/mol) for [1, 2, 23] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9141.95192990873 kJ/mol) for [2, 1, 6] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9211.607502550842 kJ/mol) for [2, 3, 4] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9159.451403773415 kJ/mol) for [2, 3, 24] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9150.035641288252 kJ/mol) for [3, 2, 23] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9009.356472300567 kJ/mol) for [3, 4, 5] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9158.601354175484 kJ/mol) for [4, 3, 24] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7687.421177407056 kJ/mol) for [4, 17, 16] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9293.80759838724 kJ/mol) for [4, 5, 6] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7324.144383525373 kJ/mol) for [4, 5, 7] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9176.652910483675 kJ/mol) for [5, 6, 25] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (6649.290015345369 kJ/mol) for [5, 7, 16] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7523.939255542468 kJ/mol) for [5, 7, 8] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (11078.108288545714 kJ/mol) for [6, 5, 7] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7037.837708836622 kJ/mol) for [7, 16, 15] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (27.091296177045873 kJ/mol) for [7, 16, 17] ([#6:1]~[#6:2]~[#8:3], parameter a1)
    Significant difference (7204.069212530032 kJ/mol) for [7, 8, 10] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (8279.570033119358 kJ/mol) for [7, 19, 31] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (6791.5377349771825 kJ/mol) for [8, 7, 16] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7688.922402690336 kJ/mol) for [8, 10, 15] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (10850.588525131745 kJ/mol) for [8, 10, 11] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9138.108268377786 kJ/mol) for [10, 15, 14] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7620.163709428656 kJ/mol) for [10, 15, 16] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9166.139670080745 kJ/mol) for [10, 11, 12] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9182.208453119898 kJ/mol) for [10, 11, 26] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9105.464671798913 kJ/mol) for [11, 10, 15] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9198.623308887401 kJ/mol) for [11, 12, 13] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9164.981623977552 kJ/mol) for [11, 12, 27] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9181.178925309303 kJ/mol) for [12, 11, 26] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9223.254409603322 kJ/mol) for [12, 13, 14] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9153.7849548291 kJ/mol) for [12, 13, 28] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9166.028954297013 kJ/mol) for [13, 12, 27] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9217.928110737046 kJ/mol) for [13, 14, 15] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9155.928649526863 kJ/mol) for [13, 14, 29] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9152.655385350014 kJ/mol) for [14, 13, 28] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (10892.66278919536 kJ/mol) for [14, 15, 16] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (9155.820870421885 kJ/mol) for [15, 14, 29] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (8279.553480408222 kJ/mol) for [16, 18, 30] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (8212.024182193798 kJ/mol) for [17, 16, 18] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7637.238822647051 kJ/mol) for [20, 0, 21] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7637.0845480576645 kJ/mol) for [20, 0, 22] ([*:1]~[*:2]~[*:3], parameter a0)
    Significant difference (7637.132534824872 kJ/mol) for [21, 0, 22] ([*:1]~[*:2]~[*:3], parameter a0)

    SMIRKS [#6:1]~[#6:2]~[#8:3] is problematic in 1 cases but is OK in 5 cases

    SMIRKS [*:1]~[*:2]~[*:3] is problematic in 49 cases but is OK in 0 cases

    SMIRKS [#6:1]~[#6:2]~[#8H1:3] is problematic in 0 cases but is OK in 5 cases

Energy differences for torsion terms:
    Significant difference (758.8122462914667 kJ/mol) for [5, 4, 17, 16] ([*:1]~[*:2]~[*:3]~[*:4], parameter t0)

    SMIRKS [*:1]~[#6:2]~[#6a:3]~[*:4] is problematic in 0 cases but is OK in 70 cases

    SMIRKS [#6X4:1]-[#6X4:2]-[#8X2:3]-[#1:4] is problematic in 0 cases but is OK in 2 cases

    SMIRKS [*:1]~[*:2](~[#6:3])~[#8:4] is problematic in 0 cases but is OK in 54 cases

    SMIRKS [*:1]~[#6:2]~[#6:3]~[*:4] is problematic in 0 cases but is OK in 15 cases

    SMIRKS [*:1]~[*:2]~[*:3]~[*:4] is problematic in 1 cases but is OK in 8 cases

Add a simple depiction of different places a particular problematic SMIRKS matches the test molecule

This makes no attempt to look at all problematic SMIRKS, nor does it focus on only the problematic instances of those problematic SMIRKS. It just displays all places that SMIRKS occurs in the selected molecule.



In [7]:

    
# For demo, pick some SMIRKS which is problematic at least some of the time and show where it appears in the molecule

import openeye.oedepict as oedepict
from IPython.display import display

def depict(mol, width=500, height=200):
    from IPython.display import Image
    dopt = oedepict.OEPrepareDepictionOptions()
    dopt.SetDepictOrientation( oedepict.OEDepictOrientation_Horizontal)
    oedepict.OEPrepareDepiction(mol, dopt)
    opts = oedepict.OE2DMolDisplayOptions(width, height, oedepict.OEScale_AutoScale)
    disp = oedepict.OE2DMolDisplay(mol, opts)
    ofs = oechem.oeosstream()
    oedepict.OERenderMolecule(ofs, 'png', disp)
    ofs.flush()
    return Image(data = "".join(ofs.str()))

def depictMatch(mol, match, supH = True, width=500, height=200):
    from IPython.display import Image
    dopt = oedepict.OEPrepareDepictionOptions()
    dopt.SetDepictOrientation( oedepict.OEDepictOrientation_Horizontal)
    dopt.SetSuppressHydrogens(supH)
    oedepict.OEPrepareDepiction(mol, dopt)
    opts = oedepict.OE2DMolDisplayOptions(width, height, oedepict.OEScale_AutoScale)
    disp = oedepict.OE2DMolDisplay(mol, opts)
    hstyle = oedepict.OEHighlightStyle_Color
    hcolor = oechem.OEColor(oechem.OELightBlue)
    oedepict.OEAddHighlighting(disp, hcolor, hstyle, match)
    #ofs = oechem.oeosstream()
    img = oedepict.OEImage(width, height)
    oedepict.OERenderMolecule(img,disp)
    #oedepict.OERenderMolecule(ofs, 'png', disp)
    #ofs.flush()
    #return Image(data = "".join(ofs.str()))
    return Image(oedepict.OEWriteImageToString("png",img))

# Initialize query
qmol = oechem.OEQMol()

# Grab molecule and problematic SMIRKS
mol = oechem.OEMol(oemols_tripos[targetmol])
smirks_list = [k for k in problem_smirks['bond'].keys()]
smirks_list.sort()
smirks=smirks_list[0]
# Prep search
oechem.OEParseSmarts( qmol, smirks)
ss = oechem.OESubSearch(qmol)

# Search molecule, depict
oechem.OEPrepareSearch(mol, ss)
for match in ss.Match(mol, True): #Some torsions may need unique = False
    display( depictMatch(mol, match))



In [ ]: