Example 4: Transition State Ensemble Refinement

Ensemble Analyzer can also handle Transition State (TS) refinement. This example reproduces the refinement of a TS ensemble for a model Diels-Alder reaction (673 conformers generated via GOAT).

The key features used here are: i) clustering to reduce the ensemble size, ii) constrained optimization to preserve the reaction center before the final TS optimization, and iii) the actual saddle point optimization via triggering the OptTS keyword.

Command

ensemble_analyzer -e ts_ensemble.xyz -p protocol_ts.json -cpu 44

Ensemble

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C  1.85573490739571944630 3.52748247809831427801 0.83321027205486053457
C  4.11106622529583543013 2.57772190318621507998 0.83767773166393189044
C  4.94575459527777638868 3.25385047951752204298 -0.25451877502324560254
C  1.30329797742444042363 3.42175657476940653368 2.25772704096982312905
C  4.92498513037945961912 -1.74753192807314627899 -1.35817992045700353110
H  0.47264287812155664215 0.35281490585745650668 -0.88527064708318392583
H  0.17170235789254870151 1.64451071289879457993 0.35152381706752255930
H  1.30366602395728592434 -0.16922397748888859392 2.07831874332743504752
H  3.10301220199030325375 -1.59713704999601735501 1.23357384815393023025
H  1.87469065791016387124 -2.58617279126558496927 0.31016960291656048287
H  1.71728568583564489280 -1.08862752854570588035 -1.45602635113353762186
H  4.17892387595404812828 0.55900790920964249509 -0.66489249836158426099
H  -0.92902474043207505794 0.04941402546907674997 2.62969582743097340938
H  -2.99215525923458613988 -1.42245391071550719708 0.93548194193488298787
H  -2.09154955311268064833 -1.54436332270872167527 4.00052204127621813257
H  -3.14615525031582521365 -3.09458727886153139863 2.56335914097172867798
H  -1.65593413322581883840 -3.48293979318912594323 1.70848368218391222229
H  -2.17650134346203882885 -4.10892658629110840707 4.64137538098109025952
H  -2.41941000299854724886 -5.26654960684256234771 3.33905503275131465557
H  -0.09855707985012407413 -5.15603214996450276431 4.68923237341984222581
H  -0.13294813364114221876 -5.56637569117661090701 2.97818206845845434572
H  1.52998243613283135822 -3.69683721519806551825 3.79828157607558747344
H  0.64897818707699284069 -3.46515266099044749737 2.29453226743175120461
H  0.60057510169959615887 -1.45128547800395657497 3.81665700215399184003
H  -0.27026490063148017606 -2.42309652744020365134 4.99200572325307856403
H  -3.91110260503831641543 -0.93930554860394011030 3.21179880500228476237
H  -3.39808468269680385987 0.74273391207747296860 3.05136134818289406212
H  -5.42311816613331210135 -0.71336046449989898299 1.29356085597580183766
H  -5.80720469792128746178 0.46132291125396335252 2.55449253633233741567
H  -5.84343372973457064745 1.50584340603262623048 0.29071087800781980626
H  -4.58740765333129729697 2.21938556458161384555 1.30696390380223692596
H  -4.16519056670381715435 0.03783156052379382794 -0.78393448644988361629
H  -3.68502850438242868236 1.72869283794466754856 -0.94718532151538137320
H  -2.15182017931904701058 1.50039404048130231573 0.97671483240156398153
H  -1.77420402792431919359 0.31850439926151258296 -0.28695840533202310318
H  2.42558625801415228551 4.45798906513634918269 0.74186522245995067948
H  1.03140857995435419880 3.57546197545981714327 0.11735613224374086272
H  4.16218890849460976256 3.18432185504205067517 1.74713869156618972767
H  4.53370988707739641654 1.59944957848521385202 1.08209170292233247679
H  4.56301761149491547087 4.25092630364353318839 -0.45849361383883424637
H  5.98173968440918812917 3.33952837971328220235 0.06391670974266960847
H  4.90682915648022621724 2.68366687340956255881 -1.17884410049245569319
H  2.11484858321461111075 3.40535455281041254949 2.98170264823108777108
H  0.66520824654318966296 4.27484208378834473763 2.47417744857425070393
H  0.72312395907617954549 2.51109238573334803135 2.37839125933522410605
H  5.36051966179853245364 -2.68686996328739846618 -1.69514486860306390348
H  5.36756960966514817812 -0.92365979662427899477 -1.92832829267722805078
H  5.14219794932079565797 -1.60926590435343763730 -0.29439388017620493621

Protocol

{
    "0": {
        "functional": "xTB",
        "cluster": 30,
	    "comment": "Clustering"
   },
    "1": {
        "functional": "r2SCAN-3c",
        "basis": "def2-mTZVPP",
        "opt": true,
        "comment": "Constrained Optimization",
        "constrains": [0,1,2,3]
    },
    "2": {
        "functional": "r2SCAN-3c",
        "basis": "def2-mTZVPP",
	    "freq": true,
        "add_input": "\n! OptTS \n%geom calc_hess true end\n",
        "read_orbitals": "1",
        "comment": "Berny"
    },
    "3": {
        "functional": "wB97X-3c",
        "comment": "SP"
    }
}

Note: The atom indices in the constraints block must be adjusted to match the reacting atoms in your specific xyz file. Numbering starts at 0.

Output

                                                                                
                                                                                
      ███████╗███╗░░██╗░██████╗███████╗███╗░░░███╗██████╗░██╗░░░░░███████╗      
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      █████╗░░██╔██╗██║╚█████╗░█████╗░░██╔████╔██║██████╦╝██║░░░░░█████╗░░      
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      ███████╗██║░╚███║██████╔╝███████╗██║░╚═╝░██║██████╦╝███████╗███████╗      
      ╚══════╝╚═╝░░╚══╝╚═════╝░╚══════╝╚═╝░░░░░╚═╝╚═════╝░╚══════╝╚══════╝      
                                                                                
       ░█████╗░███╗░░██╗░█████╗░██╗░░░░░██╗░░░██╗░██████╗███████╗██████╗░       
       ██╔══██╗████╗░██║██╔══██╗██║░░░░░╚██╗░██╔╝██╔════╝██╔════╝██╔══██╗       
       ███████║██╔██╗██║███████║██║░░░░░░╚████╔╝░╚█████╗░█████╗░░██████╔╝       
       ██╔══██║██║╚████║██╔══██║██║░░░░░░░╚██╔╝░░░╚═══██╗██╔══╝░░██╔══██╗       
       ██║░░██║██║░╚███║██║░░██║███████╗░░░██║░░░██████╔╝███████╗██║░░██║       
       ╚═╝░░╚═╝╚═╝░░╚══╝╚═╝░░╚═╝╚══════╝░░░╚═╝░░░╚═════╝░╚══════╝╚═╝░░╚═╝       
                                                                                
                          ---   Andrea Pellegrini  ---                          
                                                                                
                                                                                
                                  MIT license                                   
                                    v. 1.0.0                                    
                                                                                
          GitHub: https://github.com/andre-cloud/Ensemble_Analyser.git          
                                                                                

======================================================================
                          Calculation Input                           
======================================================================
Ensemble: 673 confromer(s)
Protocols: 4
Temperature: 298.15 K
CPU cores: 44

Protocol Steps:
000. → NATIVE-XTB/ | SP | Clustering
 	thrG    : 0.25 kcal/mol
	thrB    : 1e-05 cm-1
	thrGMAX : 6 kcal/mol

001. → r2SCAN-3c/def2-mTZVPP | OPT | Constrained Optimization
 	thrG    : 0.5 kcal/mol
	thrB    : 5e-05 cm-1
	thrGMAX : 4 kcal/mol

002. → r2SCAN-3c/def2-mTZVPP | FREQ | Berny
 	thrG    : 0.5 kcal/mol
	thrB    : 5e-05 cm-1
	thrGMAX : 3.75 kcal/mol

003. → wB97X-3c/vDZP | SP | SP
 	thrG    : 0.25 kcal/mol
	thrB    : 1e-05 cm-1
	thrGMAX : 6 kcal/mol

======================================================================

PCA Analysis:
  Conformers: 673
  Include H: False
  Output: initial_pca.png
Starting PCA analysis on 673 conformers
  Hydrogen inclusion: False
  Requested clusters: auto-detect
  Set cluster attribute: False
  Optimal clusters detected: 67
✓ PCA completed: 67 clusters identified, variance explained: 83.6% (PC1+PC2)

======================================================================
                           PROTOCOL 0 - SP                            
======================================================================
Level: NATIVE-XTB/
Active conformers: 673
======================================================================
001. → CONF 001 | Protocol 0
⊗ No previous thermochemical data found for conformer 1: setting G, H, S, ZPVE to NaN.
	✓ E = -86.48299111 Eh | Time: 2.4s
002. → CONF 002 | Protocol 0
⊗ No previous thermochemical data found for conformer 2: setting G, H, S, ZPVE to NaN.
	✓ E = -86.48243399 Eh | Time: 2.4s
003. → CONF 003 | Protocol 0
⊗ No previous thermochemical data found for conformer 3: setting G, H, S, ZPVE to NaN.
	✓ E = -86.48237129 Eh | Time: 2.3s
[...]

Total elapsed time for protocol 0: 0:36:02.288277

**********************************************************************
                        Summary Before Pruning                        
**********************************************************************

Conformers    E [Eh]            G-E [Eh]    G [Eh]    B [cm-1]               ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  ----------------  ----------  --------  ---------------------  ---------------  ---------  ------------------  -----------
1             -86.482991113382  nan         nan       0.00803907712365045    nan              nan        2.42
2             -86.482433986008  nan         nan       0.008087880191990977   nan              nan        2.38
3             -86.482371288048  nan         nan       0.007971202167803799   nan              nan        2.30
[...]

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
       Pruning sequence       
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Filtering conformers above 6 kcal/mol energy window

******************************
Conformers over energy window 
******************************

          ∆E [kcal/mol]
--------  ---------------
Conf 128  25.85
✓ Deactivated 1 conformer(s)


******************************
Conformer pruned by ∆B and ∆E 
******************************

Check    Ref    ∆E [kcal/mol]    ∆B [cm⁻¹]    ∆m [Debye]    λi RMSD    Deactivate
-------  -----  ---------------  -----------  ------------  ---------  ------------
8        5      0.18             0.00         1.02          1.14       True
26       24     0.06             0.00         1.09          0.41       True
35       31     0.11             0.00         0.03          0.59       True
39       33     0.19             0.00         0.05          0.16       True
58       57     0.03             0.00         0.04          0.92       True
66       50     0.23             0.00         0.99          0.55       True
69       67     0.02             0.00         0.19          0.60       True
70       67     0.02             0.00         0.22          0.40       True
77       72     0.04             0.00         1.02          0.94       True
83       80     0.02             0.00         0.16          0.69       True
97       89     0.11             0.00         1.03          1.12       True
98       84     0.19             0.00         0.05          0.15       True
103      91     0.13             0.00         1.00          1.43       True
107      86     0.22             0.00         0.37          0.65       True
109      92     0.17             0.00         0.46          0.36       True
111      95     0.16             0.00         0.15          1.58       True
115      94     0.20             0.00         0.25          1.02       True
117      105    0.13             0.00         0.49          1.39       True
122      105    0.20             0.00         0.01          2.13       True
126      114    0.12             0.00         0.11          0.62       True
127      120    0.04             0.00         0.30          0.57       True
129      120    0.04             0.00         1.00          1.17       True
132      131    0.01             0.00         1.03          0.59       True
133      124    0.03             0.00         0.16          0.89       True
140      124    0.10             0.00         1.04          0.63       True
145      138    0.06             0.00         0.50          0.58       True
146      144    0.01             0.00         0.47          0.79       True
150      149    0.01             0.00         0.08          0.94       True
153      123    0.18             0.00         1.21          1.01       True
154      139    0.07             0.00         0.08          1.21       True
156      131    0.17             0.00         1.13          1.07       True
157      136    0.15             0.00         0.78          0.87       True
161      152    0.05             0.00         0.89          0.62       True
164      144    0.13             0.00         1.04          1.90       True
165      152    0.09             0.00         0.14          0.68       True
166      147    0.13             0.00         0.63          0.90       True
168      147    0.14             0.00         0.39          1.01       True
169      139    0.18             0.00         0.08          0.63       True
171      144    0.17             0.00         0.99          0.76       True
176      142    0.20             0.00         0.21          2.33       True
177      175    0.01             0.00         0.49          0.45       True
178      147    0.20             0.00         0.65          0.94       True
180      149    0.21             0.00         0.01          0.27       True
181      143    0.24             0.00         0.98          0.96       True
183      147    0.24             0.00         0.10          0.59       True
186      185    0.00             0.00         0.17          2.21       True
188      172    0.08             0.00         0.08          1.34       True
199      170    0.16             0.00         0.20          0.77       True
200      163    0.20             0.00         0.45          0.39       True
204      163    0.24             0.00         0.28          0.80       True
210      172    0.22             0.00         0.03          0.58       True
213      195    0.13             0.00         0.07          1.17       True
217      201    0.15             0.00         0.11          0.72       True
220      184    0.22             0.00         0.74          1.13       True
221      196    0.21             0.00         0.59          0.91       True
222      218    0.04             0.00         0.31          0.57       True
224      218    0.06             0.00         0.87          0.84       True
225      195    0.24             0.00         0.75          0.69       True
228      226    0.01             0.00         1.04          0.81       True
236      227    0.06             0.00         0.09          0.40       True
241      235    0.03             0.00         0.16          0.71       True
244      218    0.18             0.00         0.04          1.71       True
250      245    0.04             0.00         0.19          1.91       True
255      243    0.09             0.00         0.10          1.20       True
256      226    0.19             0.00         0.08          0.76       True
262      234    0.15             0.00         0.54          0.61       True
268      238    0.19             0.00         0.15          1.24       True
269      233    0.20             0.00         0.31          1.18       True
273      260    0.06             0.00         1.10          1.26       True
276      237    0.22             0.00         0.91          0.36       True
277      264    0.06             0.00         0.05          1.19       True
278      272    0.02             0.00         1.11          1.14       True
279      245    0.19             0.00         0.91          0.94       True
280      261    0.12             0.00         0.37          0.45       True
281      243    0.22             0.00         1.07          1.27       True
287      264    0.12             0.00         0.39          0.89       True
288      249    0.22             0.00         1.19          2.04       True
291      247    0.24             0.00         0.05          0.51       True
292      249    0.24             0.00         1.05          0.50       True
293      261    0.18             0.00         0.05          1.04       True
295      263    0.18             0.00         0.90          1.80       True
296      253    0.22             0.00         0.11          1.19       True
300      263    0.20             0.00         0.19          0.91       True
302      258    0.24             0.00         0.12          0.37       True
308      285    0.11             0.00         0.06          1.29       True
310      270    0.20             0.00         0.97          1.43       True
313      299    0.08             0.00         0.91          0.80       True
316      304    0.07             0.00         0.96          0.51       True
317      283    0.20             0.00         0.01          0.24       True
320      309    0.09             0.00         0.16          1.47       True
321      304    0.11             0.00         1.24          0.63       True
323      286    0.22             0.00         1.05          0.77       True
325      285    0.25             0.00         0.36          0.86       True
326      318    0.06             0.00         0.61          0.56       True
333      312    0.18             0.00         0.13          1.41       True
334      297    0.24             0.00         0.85          0.91       True
337      335    0.00             0.00         0.03          1.03       True
343      312    0.19             0.00         0.04          0.88       True
345      304    0.24             0.00         0.91          0.86       True
348      318    0.16             0.00         0.17          1.13       True
350      328    0.12             0.00         1.17          0.67       True
351      330    0.11             0.00         0.24          1.21       True
354      319    0.21             0.00         1.27          0.48       True
357      322    0.19             0.00         0.84          0.69       True
359      342    0.11             0.00         0.16          1.10       True
361      358    0.01             0.00         0.96          1.13       True
368      358    0.04             0.00         0.02          0.51       True
371      346    0.13             0.00         0.20          1.29       True
372      346    0.13             0.00         0.15          2.25       True
373      328    0.22             0.00         0.79          1.38       True
374      331    0.21             0.00         1.20          2.01       True
375      363    0.04             0.00         0.10          0.71       True
377      331    0.21             0.00         0.26          1.50       True
378      330    0.22             0.00         0.21          1.15       True
379      330    0.22             0.00         0.73          1.83       True
380      355    0.09             0.00         0.81          0.82       True
382      344    0.16             0.00         0.29          1.18       True
384      360    0.08             0.00         0.73          1.20       True
391      365    0.12             0.00         0.77          1.39       True
395      387    0.04             0.00         0.21          0.60       True
396      346    0.24             0.00         0.62          1.36       True
399      389    0.06             0.00         0.60          1.41       True
400      386    0.08             0.00         1.24          0.43       True
401      365    0.18             0.00         0.12          0.72       True
402      390    0.06             0.00         0.09          0.79       True
406      370    0.18             0.00         0.75          1.60       True
408      381    0.15             0.00         0.91          1.05       True
409      390    0.10             0.00         0.12          0.76       True
410      369    0.20             0.00         0.11          0.54       True
412      389    0.12             0.00         0.80          1.41       True
417      405    0.04             0.00         0.75          0.46       True
419      418    0.00             0.00         0.02          0.30       True
423      414    0.03             0.00         0.04          0.74       True
424      376    0.22             0.00         0.64          0.82       True
426      415    0.03             0.00         0.73          0.78       True
428      427    0.01             0.00         0.63          1.05       True
432      398    0.13             0.00         0.31          0.36       True
433      392    0.17             0.00         0.05          1.21       True
438      392    0.19             0.00         0.13          0.63       True
439      393    0.19             0.00         0.09          2.50       True
444      425    0.10             0.00         0.71          0.30       True
445      390    0.25             0.00         0.20          0.53       True
446      435    0.07             0.00         0.05          1.10       True
451      434    0.09             0.00         0.14          2.18       True
452      404    0.20             0.00         0.11          1.01       True
455      407    0.20             0.00         0.91          0.39       True
456      440    0.09             0.00         0.28          0.77       True
458      404    0.23             0.00         0.04          0.56       True
459      436    0.12             0.00         0.00          0.49       True
460      434    0.14             0.00         0.05          0.49       True
462      449    0.06             0.00         0.03          0.39       True
463      418    0.20             0.00         0.91          1.17       True
468      454    0.07             0.00         0.01          1.19       True
469      434    0.17             0.00         0.05          1.18       True
471      420    0.24             0.00         0.22          0.52       True
474      434    0.19             0.00         0.59          1.30       True
475      457    0.08             0.00         0.02          0.88       True
479      465    0.06             0.00         0.04          0.34       True
482      440    0.19             0.00         0.05          1.18       True
484      472    0.03             0.00         1.09          1.51       True
486      436    0.21             0.00         0.19          1.22       True
487      478    0.04             0.00         1.04          0.40       True
488      465    0.10             0.00         1.13          0.60       True
489      466    0.11             0.00         0.21          0.49       True
497      457    0.16             0.00         0.14          0.59       True
500      490    0.03             0.00         0.01          0.54       True
501      467    0.14             0.00         0.31          1.74       True
502      491    0.04             0.00         0.13          1.01       True
505      480    0.10             0.00         0.60          0.34       True
509      470    0.16             0.00         0.22          1.12       True
510      457    0.22             0.00         0.86          0.93       True
513      491    0.08             0.00         1.08          1.66       True
514      506    0.03             0.00         0.07          1.03       True
515      494    0.07             0.00         0.01          0.89       True
518      481    0.14             0.00         0.48          1.02       True
521      478    0.16             0.00         1.24          1.01       True
525      491    0.13             0.00         0.21          0.75       True
526      517    0.05             0.00         0.24          1.53       True
527      477    0.20             0.00         0.01          0.56       True
530      470    0.25             0.00         0.09          0.54       True
531      503    0.11             0.00         0.07          1.19       True
533      491    0.17             0.00         0.06          1.79       True
534      477    0.24             0.00         0.91          1.90       True
536      507    0.13             0.00         0.20          1.74       True
537      495    0.18             0.00         0.10          0.78       True
538      498    0.18             0.00         0.79          0.90       True
540      516    0.14             0.00         0.96          1.18       True
541      503    0.18             0.00         1.22          1.96       True
542      494    0.22             0.00         0.82          0.52       True
543      504    0.18             0.00         0.03          0.41       True
544      519    0.13             0.00         0.83          1.44       True
545      522    0.11             0.00         0.33          1.71       True
546      493    0.23             0.00         0.73          0.70       True
548      499    0.23             0.00         0.41          0.32       True
550      504    0.22             0.00         0.27          0.72       True
552      549    0.02             0.00         1.29          0.88       True
561      524    0.23             0.00         0.42          0.31       True
564      559    0.03             0.00         0.28          1.52       True
565      535    0.19             0.00         0.19          0.92       True
566      535    0.19             0.00         1.05          1.27       True
568      562    0.02             0.00         0.00          0.47       True
573      567    0.02             0.00         1.16          1.10       True
578      563    0.07             0.00         0.01          0.17       True
580      576    0.03             0.00         0.73          1.59       True
581      558    0.12             0.00         0.05          0.89       True
582      569    0.08             0.00         0.43          1.88       True
583      551    0.18             0.00         0.84          1.46       True
591      584    0.04             0.00         0.89          1.67       True
592      585    0.03             0.00         0.38          1.19       True
595      555    0.19             0.00         0.91          0.60       True
598      559    0.19             0.00         1.11          0.85       True
599      569    0.16             0.00         0.65          0.29       True
600      593    0.04             0.00         0.98          0.46       True
604      603    0.00             0.00         0.73          1.01       True
605      597    0.05             0.00         0.85          0.94       True
607      571    0.17             0.00         0.30          1.04       True
609      560    0.23             0.00         0.10          1.15       True
616      586    0.14             0.00         0.06          1.51       True
617      567    0.24             0.00         0.13          0.66       True
618      574    0.22             0.00         0.05          0.45       True
619      584    0.17             0.00         0.89          0.43       True
620      597    0.12             0.00         0.87          1.47       True
621      597    0.12             0.00         0.87          1.30       True
622      612    0.05             0.00         0.99          1.27       True
625      575    0.24             0.00         0.14          0.64       True
626      624    0.00             0.00         0.37          0.83       True
629      606    0.09             0.00         0.11          1.13       True
630      610    0.08             0.00         1.07          0.29       True
633      624    0.03             0.00         0.16          0.79       True
634      627    0.03             0.00         1.56          1.54       True
635      606    0.11             0.00         0.21          1.57       True
636      601    0.14             0.00         0.54          1.27       True
641      603    0.15             0.00         0.01          0.89       True
644      603    0.18             0.00         0.20          0.75       True
646      614    0.14             0.00         0.62          0.88       True
647      596    0.23             0.00         0.71          1.99       True
649      613    0.15             0.00         0.77          1.63       True
651      627    0.11             0.00         0.44          1.06       True
652      594    0.25             0.00         0.88          0.82       True
653      637    0.07             0.00         0.02          0.75       True
655      597    0.24             0.00         0.23          0.48       True
657      642    0.04             0.00         1.20          0.66       True
660      615    0.17             0.00         0.75          1.21       True
661      656    0.01             0.00         0.10          0.54       True
665      642    0.05             0.00         0.75          1.51       True
666      654    0.02             0.00         0.71          1.82       True
670      614    0.18             0.00         0.53          0.76       True
672      610    0.22             0.00         0.05          1.14       True
673      645    0.06             0.00         0.21          0.75       True

✓ Pruning completed in 5.5530s
Initial: 673 → Final: 423 (62.9% retained)
Deactivated: 250

Starting PCA analysis on 423 conformers
  Hydrogen inclusion: False
  Requested clusters: 30
  Set cluster attribute: True
✓ PCA completed: 30 clusters identified, variance explained: 83.5% (PC1+PC2)
Cluster-based reduction: 30 conformers retained from 30 clusters (393 deactivated)

**********************************************************************
                        Summary After Pruning                         
**********************************************************************

Conformers    E [Eh]            G-E [Eh]    G [Eh]    B [cm-1]              ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  ----------------  ----------  --------  --------------------  ---------------  ---------  ------------------  -----------
1             -86.482991113382  nan         nan       0.00803907712365045   nan              13.61      2.42                15
2             -86.482433986008  nan         nan       0.008087880191990977  0.00             7.54       2.38                24
4             -86.482125852154  nan         nan       0.008137524070624921  0.00             5.44       2.34                14
5             -86.48185536198   nan         nan       0.008221247472251399  0.00             4.09       2.35                7
7             -86.481645252648  nan         nan       0.008891060510422814  0.00             3.27       2.33                11
10            -86.481460603626  nan         nan       0.00801211189387667   0.00             2.69       2.30                18
11            -86.481446470226  nan         nan       0.008284237623342294  0.00             2.65       2.48                25
13            -86.481387351282  nan         nan       0.00845683167622485   0.00             2.49       2.43                8
14            -86.481124872333  nan         nan       0.00818511899730236   0.00             1.88       2.26                27
17            -86.480960281014  nan         nan       0.00835896554604695   0.00             1.58       2.36                22
19            -86.480840442511  nan         nan       0.008495513933835904  0.00             1.39       2.48                26
20            -86.480647492736  nan         nan       0.009296690647752027  0.00             1.14       2.43                3
21            -86.480556950271  nan         nan       0.008219320349031299  0.00             1.03       2.30                21
32            -86.480254445562  nan         nan       0.00914073416088664   0.00             0.75       2.46                16
38            -86.479931791609  nan         nan       0.007991924736882849  0.00             0.53       2.26                10
40            -86.479887945656  nan         nan       0.008368826918989304  0.00             0.51       2.36                2
44            -86.479805532716  nan         nan       0.008434234108678749  0.00             0.47       2.32                0
46            -86.479662933614  nan         nan       0.008185257356980292  0.00             0.40       2.50                1
49            -86.479535898284  nan         nan       0.008695890811182027  0.00             0.35       2.24                20
74            -86.478959395383  nan         nan       0.008299226349485836  0.00             0.19       2.32                28
75            -86.478948230714  nan         nan       0.008422242338000019  0.00             0.19       2.48                29
78            -86.478843208532  nan         nan       0.008483900576975192  0.00             0.17       2.32                4
85            -86.478650254042  nan         nan       0.008639493561546302  0.00             0.14       2.36                17
95            -86.478429388818  nan         nan       0.008572980870152458  0.00             0.11       2.20                6
101           -86.478352494253  nan         nan       0.008560410387358774  0.00             0.10       2.38                9
130           -86.477930672403  nan         nan       0.008626485611186051  0.01             0.06       2.31                5
185           -86.477344096352  nan         nan       0.008679921716236846  0.01             0.03       2.36                12
230           -86.476849344304  nan         nan       0.008822263711769219  0.01             0.02       2.30                23
301           -86.476211376877  nan         nan       0.009086873004504906  0.01             0.01       2.50                13
416           -86.475233317485  nan         nan       0.00961157266008014   0.01             0.00       2.40                19

**************************************************
    Energetic Summary of the active conformers    
**************************************************

Conformer    ∆E [Eh]           Boltzamnn Pop. on ∆E    ∆(E+ZPVE) [Eh]    Boltzamnn Pop. on ∆(E+ZPVE)    ∆H [Eh]    Boltzamnn Pop. on ∆H    ∆G [Eh]    Boltzamnn Pop. on ∆G
-----------  ----------------  ----------------------  ----------------  -----------------------------  ---------  ----------------------  ---------  ----------------------
Conf 1       -86.482991113382  25.76                   nan               nan                            nan        nan                     nan        nan
Conf 2       -86.482433986008  14.28                   nan               nan                            nan        nan                     nan        nan
Conf 4       -86.482125852154  10.30                   nan               nan                            nan        nan                     nan        nan
Conf 5       -86.48185536198   7.73                    nan               nan                            nan        nan                     nan        nan
Conf 7       -86.481645252648  6.19                    nan               nan                            nan        nan                     nan        nan
Conf 10      -86.481460603626  5.09                    nan               nan                            nan        nan                     nan        nan
Conf 11      -86.481446470226  5.01                    nan               nan                            nan        nan                     nan        nan
Conf 13      -86.481387351282  4.71                    nan               nan                            nan        nan                     nan        nan
Conf 14      -86.481124872333  3.57                    nan               nan                            nan        nan                     nan        nan
Conf 17      -86.480960281014  3.00                    nan               nan                            nan        nan                     nan        nan
Conf 19      -86.480840442511  2.64                    nan               nan                            nan        nan                     nan        nan
Conf 20      -86.480647492736  2.15                    nan               nan                            nan        nan                     nan        nan
Conf 21      -86.480556950271  1.95                    nan               nan                            nan        nan                     nan        nan
Conf 32      -86.480254445562  1.42                    nan               nan                            nan        nan                     nan        nan
Conf 38      -86.479931791609  1.01                    nan               nan                            nan        nan                     nan        nan
Conf 40      -86.479887945656  0.96                    nan               nan                            nan        nan                     nan        nan
Conf 44      -86.479805532716  0.88                    nan               nan                            nan        nan                     nan        nan
Conf 46      -86.479662933614  0.76                    nan               nan                            nan        nan                     nan        nan
Conf 49      -86.479535898284  0.66                    nan               nan                            nan        nan                     nan        nan
Conf 74      -86.478959395383  0.36                    nan               nan                            nan        nan                     nan        nan
Conf 75      -86.478948230714  0.36                    nan               nan                            nan        nan                     nan        nan
Conf 78      -86.478843208532  0.32                    nan               nan                            nan        nan                     nan        nan
Conf 85      -86.478650254042  0.26                    nan               nan                            nan        nan                     nan        nan
Conf 95      -86.478429388818  0.20                    nan               nan                            nan        nan                     nan        nan
Conf 101     -86.478352494253  0.19                    nan               nan                            nan        nan                     nan        nan
Conf 130     -86.477930672403  0.12                    nan               nan                            nan        nan                     nan        nan
Conf 185     -86.477344096352  0.06                    nan               nan                            nan        nan                     nan        nan
Conf 230     -86.476849344304  0.04                    nan               nan                            nan        nan                     nan        nan
Conf 301     -86.476211376877  0.02                    nan               nan                            nan        nan                     nan        nan
Conf 416     -86.475233317485  0.01                    nan               nan                            nan        nan                     nan        nan

**************************************************
            Ensemble Average Energies             
**************************************************

T [K]    E_av [Eh]           E+ZPVE_av [Eh]    H_av [Eh]    G_av [Eh]
-------  ------------------  ----------------  -----------  -----------
298.15   -86.48187739226152  nan               nan          nan

----------------------------------------
          Spectra convolution           
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping

✓ Sprectra convolution completed in 0.0027s


Protocol 0 completed in 0:36:15.549679
Active: 423 | Deactivated: 250

======================================================================
                            END PROTOCOL 0                            
======================================================================


======================================================================
                           PROTOCOL 1 - OPT                           
======================================================================
Level: r2SCAN-3c/def2-mTZVPP
Active conformers: 30
======================================================================
PCA skipped: only 30 active conformers (minimum 50 required)
001. → CONF 001 | Protocol 1
⊗ No previous thermochemical data found for conformer 1: setting G, H, S, ZPVE to NaN.
	✓ E = -1183.36380677 Eh | Time: 389.1s
002. → CONF 002 | Protocol 1
⊗ No previous thermochemical data found for conformer 2: setting G, H, S, ZPVE to NaN.
	✓ E = -1183.36319288 Eh | Time: 245.0s
003. → CONF 004 | Protocol 1
⊗ No previous thermochemical data found for conformer 4: setting G, H, S, ZPVE to NaN.
	✓ E = -1183.36103959 Eh | Time: 290.3s
[...]
Total elapsed time for protocol 1: 2:23:05.834636

**********************************************************************
                        Summary Before Pruning                        
**********************************************************************

Conformers    E [Eh]              G-E [Eh]    G [Eh]    B [cm-1]              ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  ------------------  ----------  --------  --------------------  ---------------  ---------  ------------------  -----------
1             -1183.36380676506   nan         nan       0.00799172259278311   nan              nan        389.15              15
2             -1183.363192880431  nan         nan       0.008010347433164183  nan              nan        244.96              24
4             -1183.361039591164  nan         nan       0.008051390749429567  nan              nan        290.33              14
5             -1183.36188739112   nan         nan       0.008176385570654065  nan              nan        269.52              7
7             -1183.359806313808  nan         nan       0.008804535024633612  nan              nan        294.15              11
10            -1183.361995876881  nan         nan       0.007964589506057421  nan              nan        217.36              18
11            -1183.361618751256  nan         nan       0.008218112313664252  nan              nan        240.65              25
13            -1183.362296436598  nan         nan       0.008456745591538155  nan              nan        364.53              8
14            -1183.36081493328   nan         nan       0.008132580279345542  nan              nan        305.37              27
17            -1183.359037654016  nan         nan       0.008290374780430617  nan              nan        313.77              22
19            -1183.361757131948  nan         nan       0.008450180648956565  nan              nan        243.87              26
20            -1183.359015534229  nan         nan       0.009194968297933388  nan              nan        291.06              3
21            -1183.360256833629  nan         nan       0.008177986060149528  nan              nan        263.10              21
32            -1183.358562720249  nan         nan       0.009023532844734374  nan              nan        250.41              16
38            -1183.358780200071  nan         nan       0.00791496007570474   nan              nan        239.52              10
40            -1183.359242107968  nan         nan       0.008336989684532422  nan              nan        302.74              2
44            -1183.360315077142  nan         nan       0.008412484175319439  nan              nan        244.21              0
46            -1183.360534667435  nan         nan       0.008150839465969133  nan              nan        322.62              1
49            -1183.35784724854   nan         nan       0.008637812859746383  nan              nan        340.69              20
74            -1183.359855700446  nan         nan       0.008227682298193094  nan              nan        242.40              28
75            -1183.358991620368  nan         nan       0.008366782057637214  nan              nan        268.30              29
78            -1183.358597372498  nan         nan       0.00846292951642633   nan              nan        274.82              4
85            -1183.355950994056  nan         nan       0.008585334588704158  nan              nan        290.60              17
95            -1183.358764449216  nan         nan       0.008539079458583343  nan              nan        242.23              6
101           -1183.358376146582  nan         nan       0.00851993785188601   nan              nan        255.73              9
130           -1183.35642414005   nan         nan       0.00860754209980991   nan              nan        382.99              5
185           -1183.356528202128  nan         nan       0.008793271348025147  nan              nan        275.36              12
230           -1183.354072494182  nan         nan       0.008867113791984401  nan              nan        342.23              23
301           -1183.353673872057  nan         nan       0.009086028615407284  nan              nan        275.28              13
416           -1183.350912690436  nan         nan       0.009480042668680346  nan              nan        279.98              19


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
       Pruning sequence       
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Filtering conformers above 4 kcal/mol energy window

******************************
Conformers over energy window 
******************************

          ∆E [kcal/mol]
--------  ---------------
Conf 85   4.93
Conf 130  4.63
Conf 185  4.57
Conf 230  6.11
Conf 301  6.36
Conf 416  8.09
✓ Deactivated 6 conformer(s)


******************************
Conformer pruned by ∆B and ∆E 
******************************

Check    Ref    ∆E [kcal/mol]    ∆B [cm⁻¹]    ∆m [Debye]    λi RMSD    Deactivate
-------  -----  ---------------  -----------  ------------  ---------  ------------
2        1      0.39             0.00         0.05          0.72       True
11       5      0.17             0.00         0.07          0.68       True
19       13     0.34             0.00         0.05          0.71       True
21       14     0.35             0.00         0.07          0.61       True
40       17     0.13             0.00         0.06          0.48       True
46       14     0.18             0.00         0.10          1.72       True
101      95     0.24             0.00         0.07          0.90       True

✓ Pruning completed in 0.0146s
Initial: 30 → Final: 17 (56.7% retained)
Deactivated: 13


**********************************************************************
                        Summary After Pruning                         
**********************************************************************

Conformers    E [Eh]              G-E [Eh]    G [Eh]    B [cm-1]              ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  ------------------  ----------  --------  --------------------  ---------------  ---------  ------------------  -----------
1             -1183.36380676506   nan         nan       0.00799172259278311   nan              59.98      389.15              15
13            -1183.362296436598  nan         nan       0.008456745591538155  0.00             12.11      364.53              8
10            -1183.361995876881  nan         nan       0.007964589506057421  0.00             8.80       217.36              18
5             -1183.36188739112   nan         nan       0.008176385570654065  0.00             7.85       269.52              7
4             -1183.361039591164  nan         nan       0.008051390749429567  0.00             3.20       290.33              14
14            -1183.36081493328   nan         nan       0.008132580279345542  0.00             2.52       305.37              27
44            -1183.360315077142  nan         nan       0.008412484175319439  0.00             1.48       244.21              0
74            -1183.359855700446  nan         nan       0.008227682298193094  0.00             0.91       242.40              28
7             -1183.359806313808  nan         nan       0.008804535024633612  0.00             0.87       294.15              11
17            -1183.359037654016  nan         nan       0.008290374780430617  0.00             0.38       313.77              22
20            -1183.359015534229  nan         nan       0.009194968297933388  0.00             0.37       291.06              3
38            -1183.358780200071  nan         nan       0.00791496007570474   0.01             0.29       239.52              10
95            -1183.358764449216  nan         nan       0.008539079458583343  0.01             0.29       242.23              6
32            -1183.358562720249  nan         nan       0.009023532844734374  0.01             0.23       250.41              16
75            -1183.358991620368  nan         nan       0.008366782057637214  0.00             0.36       268.30              29
78            -1183.358597372498  nan         nan       0.00846292951642633   0.01             0.24       274.82              4
49            -1183.35784724854   nan         nan       0.008637812859746383  0.01             0.11       340.69              20

**************************************************
    Energetic Summary of the active conformers    
**************************************************

Conformer    ∆E [Eh]             Boltzamnn Pop. on ∆E    ∆(E+ZPVE) [Eh]    Boltzamnn Pop. on ∆(E+ZPVE)    ∆H [Eh]    Boltzamnn Pop. on ∆H    ∆G [Eh]    Boltzamnn Pop. on ∆G
-----------  ------------------  ----------------------  ----------------  -----------------------------  ---------  ----------------------  ---------  ----------------------
Conf 1       -1183.36380676506   59.98                   nan               nan                            nan        nan                     nan        nan
Conf 13      -1183.362296436598  12.11                   nan               nan                            nan        nan                     nan        nan
Conf 10      -1183.361995876881  8.80                    nan               nan                            nan        nan                     nan        nan
Conf 5       -1183.36188739112   7.85                    nan               nan                            nan        nan                     nan        nan
Conf 4       -1183.361039591164  3.20                    nan               nan                            nan        nan                     nan        nan
Conf 14      -1183.36081493328   2.52                    nan               nan                            nan        nan                     nan        nan
Conf 44      -1183.360315077142  1.48                    nan               nan                            nan        nan                     nan        nan
Conf 74      -1183.359855700446  0.91                    nan               nan                            nan        nan                     nan        nan
Conf 7       -1183.359806313808  0.87                    nan               nan                            nan        nan                     nan        nan
Conf 17      -1183.359037654016  0.38                    nan               nan                            nan        nan                     nan        nan
Conf 20      -1183.359015534229  0.37                    nan               nan                            nan        nan                     nan        nan
Conf 38      -1183.358780200071  0.29                    nan               nan                            nan        nan                     nan        nan
Conf 95      -1183.358764449216  0.29                    nan               nan                            nan        nan                     nan        nan
Conf 32      -1183.358562720249  0.23                    nan               nan                            nan        nan                     nan        nan
Conf 75      -1183.358991620368  0.36                    nan               nan                            nan        nan                     nan        nan
Conf 78      -1183.358597372498  0.24                    nan               nan                            nan        nan                     nan        nan
Conf 49      -1183.35784724854   0.11                    nan               nan                            nan        nan                     nan        nan

**************************************************
            Ensemble Average Energies             
**************************************************

T [K]    E_av [Eh]            E+ZPVE_av [Eh]    H_av [Eh]    G_av [Eh]
-------  -------------------  ----------------  -----------  -----------
298.15   -1183.3629135932158  nan               nan          nan

----------------------------------------
          Spectra convolution           
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping

✓ Sprectra convolution completed in 0.0023s


Protocol 1 completed in 2:23:05.859109
Active: 17 | Deactivated: 13

======================================================================
                            END PROTOCOL 1                            
======================================================================


======================================================================
                          PROTOCOL 2 - FREQ                           
======================================================================
Level: r2SCAN-3c/def2-mTZVPP
Active conformers: 17
======================================================================
PCA skipped: only 17 active conformers (minimum 50 required)
001. → CONF 001 | Protocol 2
	✓ E = -1183.36404433 Eh | Time: 1962.3s | Imag. Freq 1 (-404.39)
002. → CONF 004 | Protocol 2
	✓ E = -1183.36145590 Eh | Time: 2083.8s | Imag. Freq 1 (-410.85)
003. → CONF 005 | Protocol 2
	✓ E = -1183.36240465 Eh | Time: 2006.9s | Imag. Freq 1 (-419.41)
[...]

Total elapsed time for protocol 2: 9:39:48.048092

**********************************************************************
                        Summary Before Pruning                        
**********************************************************************

Conformers    E [Eh]              G-E [Eh]            G [Eh]               B [cm-1]              ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  ------------------  ------------------  -------------------  --------------------  ---------------  ---------  ------------------  -----------
1             -1183.364044333973  0.5800159923871888  -1182.7840283415858  0.008003442384374363  nan              nan        1962.34             15
4             -1183.361455900141  0.5800757616855208  -1182.7813801384555  0.008064976999347238  nan              nan        2083.78             14
5             -1183.362404647764  0.581134150447042   -1182.7812704973169  0.008175822038180625  nan              nan        2006.92             7
7             -1183.35996603003   0.5818855734817134  -1182.7780804565482  0.008794787376622587  nan              nan        2041.03             11
10            -1183.362099110564  0.5801480055379216  -1182.781951105026   0.007981363667945472  nan              nan        1930.88             18
13            -1183.362472510204  0.5810135396568512  -1182.7814589705472  0.008447608774085126  nan              nan        2068.05             8
14            -1183.361195807159  0.5801274039188229  -1182.7810684032402  0.008160959808747988  nan              nan        2096.02             27
17            -1183.359384054687  0.5810074756968788  -1182.7783765789902  0.008274149744837835  nan              nan        1980.85             22
20            -1183.359120897041  0.5828898347563154  -1182.7762310622848  0.009199302908373003  nan              nan        2136.67             3
32            -1183.358722370643  0.5823097247568967  -1182.776412645886   0.009021120994643625  nan              nan        2153.94             16
38            -1183.359033765131  0.5805258367697661  -1182.7785079283613  0.007956055429671163  nan              nan        1986.50             10
44            -1183.360378702921  0.581075734691467   -1182.7793029682296  0.008412182237683632  nan              nan        1983.84             0
49            -1183.358028401489  0.5825432819792695  -1182.7754851195098  0.00865808604715846   nan              nan        2060.48             20
74            -1183.360124443761  0.5814225239817006  -1182.7787019197792  0.00821990425734996   nan              nan        2084.34             28
75            -1183.359240915866  0.5809105669470682  -1182.7783303489189  0.008372467915734285  nan              nan        2071.98             29
78            -1183.359114435328  0.5819696263633887  -1182.7771448089645  0.008466766620144906  nan              nan        2081.08             4
95            -1183.359076017651  0.5815166727606993  -1182.7775593448903  0.008553524828981324  nan              nan        2042.87             6


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
       Pruning sequence       
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Filtering conformers above 3.75 kcal/mol energy window

******************************
Conformers over energy window 
******************************

         ∆E [kcal/mol]
-------  ---------------
Conf 20  4.89
Conf 32  4.78
Conf 49  5.36
Conf 78  4.32
Conf 95  4.06
✓ Deactivated 5 conformer(s)


******************************
Conformer pruned by ∆B and ∆E 
******************************

Check    Ref    ∆E [kcal/mol]    ∆B [cm⁻¹]    ∆m [Debye]    λi RMSD    Deactivate
-------  -----  ---------------  -----------  ------------  ---------  ------------
14       5      0.13             0.00         0.86          0.68       True

✓ Pruning completed in 0.0054s
Initial: 17 → Final: 11 (64.7% retained)
Deactivated: 6


**********************************************************************
                        Summary After Pruning                         
**********************************************************************

Conformers    E [Eh]              G-E [Eh]            G [Eh]               B [cm-1]              ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  ------------------  ------------------  -------------------  --------------------  ---------------  ---------  ------------------  -----------
1             -1183.364044333973  0.5800159923871888  -1182.7840283415858  0.008003442384374363  nan              76.31      1962.34             15
10            -1183.362099110564  0.5801480055379216  -1182.781951105026   0.007981363667945472  0.00             8.45       1930.88             18
13            -1183.362472510204  0.5810135396568512  -1182.7814589705472  0.008447608774085126  0.00             5.01       2068.05             8
4             -1183.361455900141  0.5800757616855208  -1182.7813801384555  0.008064976999347238  0.00             4.61       2083.78             14
5             -1183.362404647764  0.581134150447042   -1182.7812704973169  0.008175822038180625  0.00             4.11       2006.92             7
44            -1183.360378702921  0.581075734691467   -1182.7793029682296  0.008412182237683632  0.00             0.51       1983.84             0
17            -1183.359384054687  0.5810074756968788  -1182.7783765789902  0.008274149744837835  0.01             0.19       1980.85             22
7             -1183.35996603003   0.5818855734817134  -1182.7780804565482  0.008794787376622587  0.01             0.14       2041.03             11
38            -1183.359033765131  0.5805258367697661  -1182.7785079283613  0.007956055429671163  0.01             0.22       1986.50             10
74            -1183.360124443761  0.5814225239817006  -1182.7787019197792  0.00821990425734996   0.01             0.27       2084.34             28
75            -1183.359240915866  0.5809105669470682  -1182.7783303489189  0.008372467915734285  0.01             0.18       2071.98             29

**************************************************
    Energetic Summary of the active conformers    
**************************************************

Conformer    ∆E [Eh]             Boltzamnn Pop. on ∆E    ∆(E+ZPVE) [Eh]       Boltzamnn Pop. on ∆(E+ZPVE)    ∆H [Eh]              Boltzamnn Pop. on ∆H    ∆G [Eh]              Boltzamnn Pop. on ∆G
-----------  ------------------  ----------------------  -------------------  -----------------------------  -------------------  ----------------------  -------------------  ----------------------
Conf 1       -1183.364044333973  61.55                   -1182.724552383909   70.53                          -1182.6967579115603  68.62                   -1182.7840283415858  76.31
Conf 10      -1183.362099110564  7.84                    -1182.7225102472491  8.10                           -1182.6947057718457  7.80                    -1182.781951105026   8.45
Conf 13      -1183.362472510204  11.64                   -1182.722475786539   7.81                           -1182.694791564329   8.54                    -1182.7814589705472  5.01
Conf 4       -1183.361455900141  3.96                    -1182.7218936686056  4.22                           -1182.6941989604538  4.56                    -1182.7813801384555  4.61
Conf 5       -1183.362404647764  10.83                   -1182.7223120815868  6.57                           -1182.6946823060418  7.61                    -1182.7812704973169  4.11
Conf 44      -1183.360378702921  1.27                    -1182.720280578015   0.76                           -1182.692576076386   0.82                    -1182.7793029682296  0.51
Conf 17      -1183.359384054687  0.44                    -1182.7193046335371  0.27                           -1182.6917656143937  0.35                    -1182.7783765789902  0.19
Conf 7       -1183.35996603003   0.82                    -1182.7199788291055  0.55                           -1182.6922055384434  0.55                    -1182.7780804565482  0.14
Conf 38      -1183.359033765131  0.30                    -1182.7193321325187  0.28                           -1182.6915506155285  0.28                    -1182.7785079283613  0.22
Conf 74      -1183.360124443761  0.97                    -1182.7201280390393  0.65                           -1182.69230346295    0.61                    -1182.7787019197792  0.27
Conf 75      -1183.359240915866  0.38                    -1182.7192377905499  0.25                           -1182.6915556956237  0.28                    -1182.7783303489189  0.18

**************************************************
            Ensemble Average Energies             
**************************************************

T [K]    E_av [Eh]            E+ZPVE_av [Eh]       H_av [Eh]           G_av [Eh]
-------  -------------------  -------------------  ------------------  -------------------
298.15   -1183.3632570890952  -1182.7238365536416  -1182.696022829409  -1182.7834085414643

----------------------------------------
          Spectra convolution           
----------------------------------------

-----------------------------------
      IR Spectra convolution       
-----------------------------------
Using default parameters, Reference IR Spectra not found
Shift: 1	FWHM: 10

-----------------------------------
      VCD Spectra convolution      
-----------------------------------
Using default parameters, Reference VCD Spectra not found
Shift: 1	FWHM: 10
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping

✓ Sprectra convolution completed in 0.6838s


Protocol 2 completed in 9:39:48.742782
Active: 11 | Deactivated: 6

======================================================================
                            END PROTOCOL 2                            
======================================================================


======================================================================
                           PROTOCOL 3 - SP                            
======================================================================
Level: wB97X-3c/vDZP
Active conformers: 11
======================================================================
PCA skipped: only 11 active conformers (minimum 50 required)
001. → CONF 001 | Protocol 3
	✓ E = -210.38423406 Eh | Time: 152.9s
002. → CONF 004 | Protocol 3
	✓ E = -210.38113855 Eh | Time: 153.3s
003. → CONF 005 | Protocol 3
	✓ E = -210.38274192 Eh | Time: 151.7s
004. → CONF 007 | Protocol 3
	✓ E = -210.38080261 Eh | Time: 160.8s
005. → CONF 010 | Protocol 3
	✓ E = -210.38242754 Eh | Time: 152.1s
006. → CONF 013 | Protocol 3
	✓ E = -210.38264405 Eh | Time: 160.7s
007. → CONF 017 | Protocol 3
	✓ E = -210.37945318 Eh | Time: 155.8s
008. → CONF 038 | Protocol 3
	✓ E = -210.37938189 Eh | Time: 150.9s
009. → CONF 044 | Protocol 3
	✓ E = -210.38068372 Eh | Time: 155.7s
010. → CONF 074 | Protocol 3
	✓ E = -210.38046848 Eh | Time: 159.8s
011. → CONF 075 | Protocol 3
	✓ E = -210.37909981 Eh | Time: 162.5s

Total elapsed time for protocol 3: 0:28:47.190548

**********************************************************************
                        Summary Before Pruning                        
**********************************************************************

Conformers    E [Eh]             G-E [Eh]            G [Eh]               B [cm-1]              ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  -----------------  ------------------  -------------------  --------------------  ---------------  ---------  ------------------  -----------
1             -210.384234055715  0.5800159923871888  -209.80421806332782  0.008003442384374363  nan              nan        152.88              15
4             -210.381138547094  0.5800757616855208  -209.80106278540848  0.008064976999347238  nan              nan        153.31              14
5             -210.382741915291  0.581134150447042   -209.80160776484396  0.008175822038180625  nan              nan        151.72              7
7             -210.38080260873   0.5818855734817134  -209.79891703524828  0.008794787376622587  nan              nan        160.83              11
10            -210.38242754021   0.5801480055379216  -209.80227953467207  0.007981363667945472  nan              nan        152.07              18
13            -210.382644054126  0.5810135396568512  -209.80163051446914  0.008447608774085126  nan              nan        160.68              8
17            -210.379453179119  0.5810074756968788  -209.79844570342212  0.008274149744837835  nan              nan        155.84              22
38            -210.379381886092  0.5805258367697661  -209.79885604932224  0.007956055429671163  nan              nan        150.87              10
44            -210.380683724751  0.581075734691467   -209.79960799005954  0.008412182237683632  nan              nan        155.72              0
74            -210.380468484735  0.5814225239817006  -209.7990459607533   0.00821990425734996   nan              nan        159.81              28
75            -210.379099811493  0.5809105669470682  -209.79818924454594  0.008372467915734285  nan              nan        162.55              29


~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
       Pruning sequence       
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Filtering conformers above 6 kcal/mol energy window
✓ No conformers above threshold

No conformers deactivated by similarity check

✓ Pruning completed in 0.0041s
Initial: 11 → Final: 11 (100.0% retained)
Deactivated: 0


**********************************************************************
                        Summary After Pruning                         
**********************************************************************

Conformers    E [Eh]             G-E [Eh]            G [Eh]               B [cm-1]              ∆G [kcal/mol]    Pop [%]    Elap. time [sec]    # Cluster
------------  -----------------  ------------------  -------------------  --------------------  ---------------  ---------  ------------------  -----------
1             -210.384234055715  0.5800159923871888  -209.80421806332782  0.008003442384374363  nan              76.13      152.88              15
10            -210.38242754021   0.5801480055379216  -209.80227953467207  0.007981363667945472  0.00             9.76       152.07              18
13            -210.382644054126  0.5810135396568512  -209.80163051446914  0.008447608774085126  0.00             4.91       160.68              8
5             -210.382741915291  0.581134150447042   -209.80160776484396  0.008175822038180625  0.00             4.79       151.72              7
4             -210.381138547094  0.5800757616855208  -209.80106278540848  0.008064976999347238  0.00             2.69       153.31              14
44            -210.380683724751  0.581075734691467   -209.79960799005954  0.008412182237683632  0.00             0.58       155.72              0
7             -210.38080260873   0.5818855734817134  -209.79891703524828  0.008794787376622587  0.01             0.28       160.83              11
17            -210.379453179119  0.5810074756968788  -209.79844570342212  0.008274149744837835  0.01             0.17       155.84              22
38            -210.379381886092  0.5805258367697661  -209.79885604932224  0.007956055429671163  0.01             0.26       150.87              10
74            -210.380468484735  0.5814225239817006  -209.7990459607533   0.00821990425734996   0.01             0.32       159.81              28
75            -210.379099811493  0.5809105669470682  -209.79818924454594  0.008372467915734285  0.01             0.13       162.55              29

**************************************************
    Energetic Summary of the active conformers    
**************************************************

Conformer    ∆E [Eh]            Boltzamnn Pop. on ∆E    ∆(E+ZPVE) [Eh]       Boltzamnn Pop. on ∆(E+ZPVE)    ∆H [Eh]              Boltzamnn Pop. on ∆H    ∆G [Eh]              Boltzamnn Pop. on ∆G
-----------  -----------------  ----------------------  -------------------  -----------------------------  -------------------  ----------------------  -------------------  ----------------------
Conf 1       -210.384234055715  60.21                   -209.74474210565097  69.70                          -209.71694763330234  67.84                   -209.80421806332782  76.13
Conf 10      -210.38242754021   8.88                    -209.74283867689513  9.27                           -209.71503420149162  8.93                    -209.80227953467207  9.76
Conf 13      -210.382644054126  11.17                   -209.74264733046095  7.57                           -209.71496310825108  8.28                    -209.80163051446914  4.91
Conf 5       -210.382741915291  12.39                   -209.74264934911395  7.59                           -209.7150195735688   8.79                    -209.80160776484396  4.79
Conf 4       -210.381138547094  2.27                    -209.7415763155587   2.43                           -209.7138816074069   2.63                    -209.80106278540848  2.69
Conf 44      -210.380683724751  1.40                    -209.74058559984493  0.85                           -209.71288109821606  0.91                    -209.79960799005954  0.58
Conf 7       -210.38080260873   1.59                    -209.74081540780566  1.09                           -209.71304211714357  1.08                    -209.79891703524828  0.28
Conf 17      -210.379453179119  0.38                    -209.73937375796913  0.24                           -209.71183473882556  0.30                    -209.79844570342212  0.17
Conf 38      -210.379381886092  0.35                    -209.73968025347963  0.33                           -209.71189873648956  0.32                    -209.79885604932224  0.26
Conf 74      -210.380468484735  1.11                    -209.74047208001343  0.76                           -209.712647503924    0.71                    -209.7990459607533   0.32
Conf 75      -210.379099811493  0.26                    -209.73909668617694  0.18                           -209.7114145912508   0.19                    -209.79818924454594  0.13

**************************************************
            Ensemble Average Energies             
**************************************************

T [K]    E_av [Eh]            E+ZPVE_av [Eh]       H_av [Eh]           G_av [Eh]
-------  -------------------  -------------------  ------------------  -------------------
298.15   -210.38344642019962  -209.74402160610745  -209.7162097611541  -209.80360309394513

----------------------------------------
          Spectra convolution           
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping

✓ Sprectra convolution completed in 0.0022s


Protocol 3 completed in 0:28:47.202252
Active: 11 | Deactivated: 0

======================================================================
                            END PROTOCOL 3                            
======================================================================

======================================================================
                        Calculation COMPLETED                         
======================================================================
Total elapsed time: 13:07:57:353822
Final conformers: 11
======================================================================

**********************************************************************
                 CALCULATIONS COMPLETED SUCCESSFULLY                  
**********************************************************************

The low-lying conformer after the refinement of the ensemble has an energy 4.84 kcal/mol lower than the original TS obtained from the Nudged Elastic Band.