51
10, PBE
  40    -1.54186546  -0.34378472  -0.06849457
   6    -0.59960908  -0.51246061   2.30756889
   1     0.39698961  -0.93272484   2.42674975
   6    -1.82025050  -1.23216454   2.28529774
   1    -1.92857990  -2.30462469   2.41623744
   6    -0.90500075   0.86169585   2.10730934
   1    -0.18389076   1.67410618   2.07267554
   6    -2.88024577  -0.30401789   2.06622535
   1    -3.93931051  -0.53936813   2.01052801
   6    -2.31081042   0.99327113   1.97091230
   1    -2.85583326   1.91973149   1.82675313
   6    -1.99396772  -1.36981177  -2.40093384
   1    -1.72580282  -0.80043082  -3.28635003
   6    -3.24054378  -1.31323154  -1.72401203
   1    -4.09384198  -0.70590567  -2.00755745
   6    -1.15637556  -2.28522489  -1.71464643
   1    -0.14239164  -2.55869363  -1.98985091
   6    -3.17159661  -2.19113797  -0.61113382
   1    -3.96999512  -2.38730005   0.09794919
   6    -1.87717044  -2.78754979  -0.59910666
   1    -1.51248519  -3.51866018   0.11616486
  17     2.98118858  -1.41594427   1.87365053
   6    -2.40209582   1.58176463  -0.97741141
  13     3.15885404  -0.25578183   0.01178335
   6     0.78250285  -0.09167662  -0.58921257
   6     0.99755055   0.43773516  -2.01400730
   1     1.13551353  -1.12015219  -0.39621065
   1     1.06659848   0.61655094   0.20586822
   1     0.31536690   1.27041705  -2.24337950
   1     2.01480835   0.82137739  -2.20552399
   1     0.81667184  -0.34648653  -2.76083840
   6     3.97027468  -1.33644420  -1.44824638
   6     3.32583853  -2.69532262  -1.77026570
   1     4.05385364  -0.72803108  -2.36479566
   1     5.01240934  -1.50013235  -1.11652905
   1     2.32335171  -2.57249989  -2.21137814
   1     3.91652544  -3.28004998  -2.49336789
   1     3.20957758  -3.31170987  -0.86636497
   6     3.63675203   1.64991598   0.33118301
   6     5.14726796   1.84965328   0.57995145
   1     3.07110666   2.01419972   1.20596034
   1     3.31623333   2.27359729  -0.52094130
   1     5.74698799   1.52728517  -0.28485303
   1     5.40107994   2.90394543   0.77431435
   1     5.49291105   1.26733832   1.44730941
   6    -3.82829300   2.13246039  -0.94742603
   1    -1.71007266   2.31815480  -0.52034447
   1    -2.08068671   1.46701104  -2.03014072
   1    -4.19727644   2.26876081   0.08023078
   1    -3.91253613   3.11015470  -1.45066165
   1    -4.53558826   1.45502629  -1.44915259
35
11, PBE
  40    -0.22530071   0.78177990  -0.04580677
   6    -1.35725297   2.08569914   1.85464750
   1    -2.33985873   1.76784208   2.18765301
   6    -1.08856917   3.04792162   0.84643966
   1    -1.83317910   3.57687813   0.25847037
   6    -0.11389717   1.60838637   2.34419154
   1     0.02260800   0.87172988   3.13040657
   6     0.31796600   3.17555227   0.71521766
   1     0.84000956   3.83212285   0.02693607
   6     0.92414569   2.28165499   1.63639217
   1     1.99136009   2.15570320   1.79133243
   6     1.75097353  -0.69673564   0.56516988
   1     2.52087624  -0.28120455   1.20792700
   6     1.74463555  -0.66891588  -0.85321189
   1     2.49199552  -0.20265562  -1.48807610
   6     0.57922004  -1.38192957   0.99782365
   1     0.29604641  -1.57943945   2.02774531
   6     0.57456657  -1.33849757  -1.29626865
   1     0.26980397  -1.46958473  -2.33062212
   6    -0.14247611  -1.78501576  -0.15699480
   1    -1.07630698  -2.33692993  -0.16520384
   6    -2.43248033   0.22546750  -0.39533821
   1    -2.35174506  -0.29146113  -1.37225020
   1    -2.86681716   1.22029001  -0.61244511
   6     0.28011183   1.81678800  -2.06787990
   1     1.33210344   2.15058799  -2.08771552
   1     0.22602311   0.98983158  -2.79832745
   6    -0.64284073   2.95206898  -2.53522435
   1    -0.51791385   3.86606876  -1.93576717
   1    -1.70728525   2.67311702  -2.47620206
   1    -0.45174788   3.23532501  -3.58505880
   6    -3.37936585  -0.55388785   0.51954379
   1    -4.38274661  -0.68755879   0.08012945
   1    -2.99461009  -1.56008932   0.74645540
   1    -3.52085946  -0.04793362   1.48687992
29
12, PBE
  40    -0.23788031   0.54907149  -0.35916843
   6    -1.75979947   2.50037211   0.22901457
   1    -2.81999563   2.30926357   0.36000028
   6    -1.11730856   2.85866385  -0.98571070
   1    -1.59882652   2.97455310  -1.95293512
   6    -0.76450200   2.41693278   1.23789540
   1    -0.93589290   2.18160922   2.28405061
   6     0.27180039   3.01766076  -0.72985175
   1     1.02734910   3.29414131  -1.45642139
   6     0.49258683   2.73776861   0.64388252
   1     1.44931671   2.77782511   1.15614278
   1     0.97334214   0.71636899  -1.77293186
   6     1.52258159  -0.41189178   1.17724645
   1     2.26423927   0.26326690   1.59379676
   6     1.64739851  -1.14013105  -0.03390911
   1     2.49326974  -1.11691961  -0.71161537
   6     0.25859659  -0.72965688   1.75681533
   1    -0.12447217  -0.35502586   2.70141630
   6     0.45903422  -1.90313658  -0.20475699
   1     0.23517004  -2.54292075  -1.05415357
   6    -0.39141879  -1.66299578   0.90538473
   1    -1.37277249  -2.09719404   1.06691833
   6    -2.10849444  -0.25096499  -1.35497028
   1    -1.44436160  -0.08080794  -2.26179212
   1    -2.17669055  -1.34454399  -1.26064190
   6    -3.49546600   0.32538327  -1.61808181
   1    -3.47593317   1.40497776  -1.82403213
   1    -4.14326076   0.17442742  -0.74035345
   1    -4.00416044  -0.15545850  -2.47159550
51
13, PBE
  40    11.08414401   0.99715984  -1.49554265
   6    12.36791651   3.12302748  -1.00968998
   1    12.44815267   3.46598190   0.01641347
   6    11.35553914   3.48477750  -1.93891324
   1    10.50896978   4.13769676  -1.74429329
   6    13.25646534   2.22735198  -1.66250532
   1    14.15078123   1.78952810  -1.22984886
   6    11.62791783   2.83188622  -3.17147574
   1    11.03677961   2.90479731  -4.07865113
   6    12.79653598   2.04642246  -3.00115364
   1    13.26708180   1.43300148  -3.76364190
   1     9.73587017   0.94280322  -2.86909250
   6    12.21510861  -1.14006720  -2.21302518
   1    12.85023641  -1.11842154  -3.09352286
   6    10.83038354  -1.44247395  -2.19374145
   1    10.21362409  -1.67514006  -3.05560950
   6    12.62783910  -0.88165672  -0.87177058
   1    13.63863474  -0.65516103  -0.54629617
   6    10.38419635  -1.36658981  -0.84533375
   1     9.36370272  -1.52765946  -0.50903655
   6    11.49529711  -1.03654924  -0.02619217
   1    11.48466131  -0.91573115   1.05195851
   6     9.95567899   1.64739498   0.34816552
   1     9.16597947   1.79621593  -0.45529557
   1     9.61823738   0.77109006   0.91880604
   6     9.98758154   2.86760859   1.25868229
   1    10.20379801   3.79895759   0.71747252
   1    10.76253706   2.74607756   2.03128420
   1     9.03256803   3.01838343   1.78942861
  13     8.23580829   1.15027133  -3.88386684
   6     7.48526687   2.93374658  -3.31394280
   1     6.38912656   2.82927291  -3.42521813
   1     7.63401948   3.08177481  -2.22901300
   6     7.94116511   4.19012095  -4.07845125
   1     7.76284365   4.08947200  -5.15991647
   1     9.01979397   4.38045042  -3.96035114
   1     7.42060735   5.10518642  -3.74896817
   6     7.14638720  -0.43201002  -3.27941862
   1     6.34473091  -0.54296801  -4.03487861
   1     7.72511740  -1.36946416  -3.35370089
   6     6.50426359  -0.32278220  -1.88418448
   1     5.86306804   0.56836942  -1.80518251
   1     7.26173169  -0.22718086  -1.08876400
   1     5.87878695  -1.19419554  -1.62666755
   6     9.05875193   1.03952079  -5.71696624
   1     8.21330175   1.06907208  -6.43054360
   1     9.63475266   1.95667084  -5.93484745
   6     9.92506651  -0.19690814  -6.01667907
   1     9.36943686  -1.13204652  -5.84441149
   1    10.81440382  -0.23126773  -5.36592694
   1    10.28994195  -0.22790027  -7.05719079
50
14, PBE
  40     4.16008593  -1.60072608   0.16826882
   6     4.01046816   0.41137270  -1.47127232
   1     3.09717659   0.56242642  -2.03852680
   6     5.10599507  -0.40995124  -1.86013763
   1     5.19537782  -0.96212043  -2.79048758
   6     4.29295149   0.96044044  -0.20266637
   1     3.63185975   1.60150537   0.37181112
   6     6.07672899  -0.34832916  -0.81972595
   1     7.04890987  -0.83011990  -0.82624981
   6     5.56828549   0.48425401   0.21978314
   1     6.07380268   0.73949606   1.14606008
   6     5.98845000  -2.89896526   1.39450900
   1     6.79744266  -2.34192696   1.85807943
   6     5.94728321  -3.37210024   0.04908141
   1     6.73401941  -3.26655585  -0.69152311
   6     4.78091697  -3.27829195   2.02381273
   1     4.51531166  -3.04224491   3.04982291
   6     4.71021234  -4.03747583  -0.15173681
   1     4.40128596  -4.54371547  -1.05881224
   6     3.97701109  -3.96601107   1.07346319
   1     2.99696794  -4.39797235   1.25230038
   6     2.51635657  -2.32526739  -1.44782560
   1     2.59991386  -1.76659313  -2.38049907
   1     2.49687426  -3.40593261  -1.58806454
   6     1.81691440  -1.76258205  -0.34071965
   1     1.39883671  -0.75579740  -0.40265696
   1     1.28057679  -2.42080642   0.34505942
  40     2.15824903  -0.83052611   4.76434934
   6     2.84084698   1.60797656   5.05980532
   1     3.77477984   1.92056778   4.60367270
   6     2.68769388   1.08900422   6.36888703
   1     3.48576011   0.92380995   7.08439432
   6     1.55940629   1.61369674   4.43304801
   1     1.34544725   1.94723050   3.42253842
   6     1.32314461   0.74299218   6.54990565
   1     0.88796997   0.31476982   7.44842527
   6     0.62207621   1.08405001   5.35349808
   1    -0.44285609   0.96447277   5.17954153
   6     1.72367332  -3.34224348   4.57835972
   1     2.58976674  -3.99276184   4.51562646
   6     1.04181760  -2.74557362   3.49209659
   1     1.29793433  -2.84774620   2.44295956
   6     1.11026554  -2.89636710   5.78467187
   1     1.41673664  -3.16697320   6.79061364
   6     0.01023742  -1.91770314   4.01431747
   1    -0.68917318  -1.32661146   3.43031713
   6     0.04246155  -2.02920470   5.43429053
   1    -0.63365040  -1.54057678   6.12879429
  17     4.24211670  -1.66453852   5.80962189
  17     3.14785610  -0.45181080   2.47396402
50
15, PBE
  40     4.74875851  -0.56757230  -3.38316238
   6     5.97736748   1.52702646  -4.22985295
   1     6.90712512   1.81873894  -3.75379999
   6     4.67695945   1.94222005  -3.84887992
   1     4.42743584   2.58538688  -3.01130182
   6     5.85420247   0.64903938  -5.33991787
   1     6.67349327   0.15022121  -5.85045051
   6     3.74345256   1.32653900  -4.72876639
   1     2.66337743   1.43819278  -4.69125991
   6     4.47404985   0.54059097  -5.65873862
   1     4.05139496  -0.04388097  -6.46999041
   6     4.43496623  -3.02088629  -2.65651453
   1     4.55937749  -3.24975190  -1.60193325
   6     5.45889856  -3.01492351  -3.64194858
   1     6.49981165  -3.28024855  -3.49102469
   6     3.22293306  -2.62736967  -3.27648211
   1     2.26708819  -2.50129754  -2.77795656
   6     4.88053396  -2.60659332  -4.87092189
   1     5.40247343  -2.50541816  -5.81788378
   6     3.49378319  -2.35855197  -4.64283541
   1     2.76604585  -2.04414949  -5.38499735
  17     3.42601924   0.09581418  -1.41363924
   6     6.81622454  -0.65037695  -2.31893496
   6     8.16418079  -0.84003869  -2.97254318
   1     6.75292824   0.32194359  -1.79569927
   1     6.62376704  -1.41740070  -1.54841821
   1     8.35839742  -0.05429056  -3.72497360
   1     8.21585099  -1.80068390  -3.51937713
  40    10.27914123  -0.91656967  -2.00972702
   6    10.34637729   1.61365595  -2.51659150
   1    10.05292603   1.93768513  -3.51113317
   6    11.65711237   1.24907561  -2.12377092
   1    12.53197704   1.23542899  -2.76562693
   6     9.48344235   1.44188769  -1.39982613
   1     8.41761734   1.64273754  -1.37192120
   6    11.60986577   0.82869169  -0.76859438
   1    12.45779943   0.50000105  -0.17510449
   6    10.26280223   0.96095923  -0.31704132
   1     9.89987016   0.74545160   0.68315119
   6    10.19015008  -3.46227283  -1.79270510
   1    10.15564551  -4.03116319  -2.71690556
   6     9.07486782  -2.96924422  -1.06734695
   1     8.02971392  -3.12822191  -1.30775979
   6    11.37146019  -3.04315056  -1.12395265
   1    12.38884119  -3.23838850  -1.44993848
   6     9.56376029  -2.23071683   0.04205638
   1     8.95580608  -1.72925124   0.78933634
   6    10.98693642  -2.28352779   0.00995193
   1    11.65978460  -1.82909407   0.73074757
  17    11.52563488  -1.38023283  -4.08653773
36
16, PBE
  40     1.41246629   1.81225056   0.42785966
   6     0.21100179   3.90630447   1.37852279
   1    -0.56957126   3.76823700   2.12069873
   6     0.03505522   3.89269625  -0.03503268
   1    -0.90622895   3.78402315  -0.56400765
   6     1.58105384   4.09870247   1.65210639
   1     2.02925471   4.14149877   2.63980591
   6     1.31227616   4.10092341  -0.62596543
   1     1.51312295   4.19483949  -1.68753602
   6     2.27642453   4.20566069   0.41396137
   1     3.34136005   4.37367438   0.28854072
   6     3.03981997   0.93104082  -1.33207813
   1     4.02470269   1.38319003  -1.39870562
   6     1.86977203   1.36004368  -2.01982298
   1     1.81203807   2.18386383  -2.72274349
   6     2.69130308  -0.22101357  -0.57506010
   1     3.35808162  -0.79042011   0.06570617
   6     0.79820147   0.49999737  -1.66050417
   1    -0.22033334   0.55794655  -2.02957287
   6     1.31795914  -0.48277679  -0.76780943
   1     0.75453153  -1.28598489  -0.30217235
   6    -0.85819927   1.00520704   0.92781005
   1    -1.53308278   1.85929639   0.94700732
   1    -1.14026922   0.22522892   0.22266840
   6    -0.10949236   0.67778728   2.07125315
   1    -0.19008752   1.29979061   2.96104726
   1     0.18047202  -0.35435110   2.26605058
   6     3.46201067   1.59237864   1.81470530
   6     2.56778517   0.83823923   2.58443627
   1     3.78842015   2.56376796   2.18664472
   1     4.17028732   1.10252223   1.15012890
   1     2.52353625  -0.23586067   2.38703947
   6     2.19721934   1.22513789   3.99465431
   1     1.27691500   0.73852433   4.34385185
   1     3.00283168   0.91665467   4.68377842
   1     2.07614552   2.31166062   4.10855462
36
17, PBE
  40     1.49562917   1.94413027   0.21832031
   6     0.55007311   4.04988323   1.40647492
   1     0.06917376   3.94004669   2.37262825
   6    -0.09911864   3.97035545   0.14702025
   1    -1.15672731   3.78009154  -0.01341911
   6     1.92948588   4.28644438   1.18317575
   1     2.69068119   4.39995223   1.94728494
   6     0.87869153   4.16659590  -0.86114120
   1     0.69855088   4.17030814  -1.93200057
   6     2.13860319   4.34746900  -0.22315299
   1     3.08862375   4.52192016  -0.72138094
   6     3.14270210   0.72078166  -1.34226833
   1     4.20549377   0.85722412  -1.16286561
   6     2.32129123   1.53888632  -2.15943805
   1     2.64847262   2.40364180  -2.72924833
   6     2.32813245  -0.29796507  -0.78362269
   1     2.66412127  -1.07614257  -0.10602984
   6     0.99276862   1.03258427  -2.09328986
   1     0.12572486   1.44148522  -2.60508889
   6     1.00085413  -0.11028016  -1.24686147
   1     0.14430369  -0.72917906  -1.00213093
   6    -0.09972303   0.87658211   1.50316777
   1    -0.61580765   1.59918442   2.15277088
   1    -0.88622356   0.31223277   0.98042523
   6     0.78453854  -0.07062114   2.34754714
   1     0.18783792  -0.55842914   3.14332825
   1     1.15084421  -0.89677046   1.71512049
   6     2.92521738   1.32394992   1.94893501
   6     2.01402499   0.61952277   3.00090413
   1     3.50432677   2.12923494   2.42538499
   1     3.66366340   0.60639465   1.55952267
   1     2.59711390  -0.18211531   3.49351082
   6     1.58421858   1.58014001   4.11852510
   1     0.95091534   1.06624679   4.85804119
   1     2.46293454   1.98049974   4.64536361
   1     1.01537094   2.43639605   3.73030851
52
18a, PBE
  40     0.66721501   1.89715100  -0.55982314
   6    -0.10598059   3.93498852   0.79849590
   1    -0.97086183   3.83822846   1.44646469
   6    -0.14116028   4.32126460  -0.56860698
   1    -1.03583235   4.54787230  -1.14118416
   6     1.24600841   3.70069779   1.15870281
   1     1.60773769   3.40993737   2.13681505
   6     1.18688784   4.32207991  -1.05820056
   1     1.49616229   4.58746391  -2.06422507
   6     2.04715585   3.92469861   0.00748199
   1     3.12909476   3.84212301  -0.03900780
   6     2.55978969   0.42956811  -1.49102480
   1     3.31253491   0.07259330  -0.79550335
   6     2.58819863   1.66267920  -2.19068953
   1     3.38579959   2.39779428  -2.15541877
   6     1.36329098  -0.24773137  -1.84651945
   1     1.03206013  -1.20784240  -1.46236456
   6     1.40160062   1.74982480  -2.97721373
   1     1.12610686   2.56567038  -3.63875969
   6     0.65751414   0.55985490  -2.77164371
   1    -0.30639806   0.32792594  -3.21195952
   6    -1.82094541   0.98030711   2.45632667
   1    -2.24025816   1.21588756   3.44883199
   1    -1.34134485   1.92123125   2.13726742
   6    -0.75504694  -0.13174527   2.57516289
   1    -0.97693508  -0.73676684   3.47003818
   1    -0.81807676  -0.84081690   1.73002596
   6     1.35545669   0.60685127   1.26952672
   6     0.72215040   0.33065308   2.66314165
   1     2.41885934   0.88028704   1.41665455
   1     1.38934969  -0.37901506   0.77523311
   1     1.28334210  -0.55118054   3.03262684
   6     0.93187590   1.41573686   3.72432323
   1     0.63994173   1.03565631   4.71511403
   1     1.99005613   1.71448431   3.78706174
   1     0.32571611   2.31189346   3.53747430
  17    -1.79670653   1.36544733  -0.90888963
  13    -3.26930588   0.70370254   1.10417395
   6    -4.70032454   2.09674045   0.97698338
   1    -5.18708443   2.01462276  -0.01045508
   1    -5.48293774   1.80214372   1.70209611
   6    -4.29083219   3.55698955   1.23950119
   1    -3.54613974   3.90199735   0.50445349
   1    -3.83866738   3.67737117   2.23663339
   1    -5.14015090   4.25820095   1.18511110
   6    -3.72634112  -1.16133625   0.54302901
   1    -4.37602495  -1.13128883  -0.34809013
   1    -2.81315643  -1.69611264   0.23036284
   6    -4.42663499  -1.95705608   1.66568090
   1    -5.37226861  -1.48236029   1.97214082
   1    -3.79898632  -2.02518631   2.56856839
   1    -4.67112326  -2.99005506   1.36690533
52
18b, PBE
  40     1.42499052   1.99523663  -0.42274329
   6     1.50027072   4.29111355   0.77100202
   1     1.40002645   4.32543249   1.85123165
   6     0.43681831   4.34680101  -0.16978470
   1    -0.61768647   4.45337335   0.06366425
   6     2.71627395   4.15522795   0.05786802
   1     3.70413195   4.06175551   0.49713699
   6     0.99978329   4.25265527  -1.46940160
   1     0.45423556   4.29784069  -2.40631131
   6     2.41168262   4.11877586  -1.33007535
   1     3.13073863   4.03121892  -2.13979261
   6     2.02815068   0.26430850  -2.19533273
   1     3.07300586  -0.02046165  -2.27955843
   6     1.39796953   1.33820561  -2.86966076
   1     1.86566089   2.00377899  -3.58917155
   6     1.06529015  -0.35197265  -1.35043062
   1     1.25514488  -1.18946896  -0.68603004
   6     0.03883689   1.38636088  -2.43971868
   1    -0.71752650   2.08518496  -2.78409199
   6    -0.16769643   0.33326112  -1.50908579
   1    -1.09932634   0.09862525  -1.00659488
   6    -0.01242099   1.63277933   1.30046425
   1     0.82691291   1.94533932   1.96928148
   1    -0.78719436   2.39241050   1.46784021
   6    -0.50246626   0.24096962   1.71944876
   1    -1.59676418   0.20039035   1.58112963
   1    -0.09029743  -0.55290403   1.07574669
   6     1.31398669  -0.58080743   3.34141296
   6    -0.16915931  -0.18364237   3.17443511
   1     1.53123594  -1.42122082   2.65446584
   1     1.42609281  -1.03151400   4.34965883
   1    -0.77894122  -1.09219186   3.34639276
   6    -0.62883798   0.84606059   4.21388646
   1    -1.70231480   1.06938538   4.10843078
   1    -0.46718722   0.46271827   5.23230247
   1    -0.07641114   1.79320314   4.12989807
  17     3.43757574   0.98232539   0.77610787
  13     2.95615526   0.58296997   3.28303371
   6     2.94728606   2.45356399   4.01532279
   1     2.11799043   3.05294072   3.60206344
   1     2.69524972   2.34399401   5.08762750
   6     4.27275441   3.22622529   3.88465223
   1     4.56320121   3.36267222   2.83108888
   1     5.10123087   2.68293749   4.36350415
   1     4.23355923   4.22751406   4.34512761
   6     4.63488884  -0.46302460   3.59815568
   1     4.62674716  -1.37601042   2.97874239
   1     5.50233603   0.12470995   3.25223178
   6     4.83403299  -0.84747658   5.07963140
   1     4.01009191  -1.47676714   5.45195254
   1     4.87305484   0.04044430   5.73080530
   1     5.76696276  -1.41004885   5.25084990
52
19a, PBE
  40     0.31496960   1.96009660  -0.74776429
   6     0.30523542   4.19181078   0.53599283
   1    -0.46453071   4.34922041   1.28410147
   6     0.21046937   4.52427778  -0.83788027
   1    -0.65429180   4.95806944  -1.32603713
   6     1.58929168   3.61878690   0.75811169
   1     1.98515666   3.28332733   1.71126699
   6     1.40729555   4.11441848  -1.47810302
   1     1.63978525   4.22968906  -2.53281777
   6     2.26902944   3.56351374  -0.48135833
   1     3.28025319   3.20113731  -0.63282742
   6     1.87652269  -0.01973373  -1.15278235
   1     2.52547637  -0.34483182  -0.34475125
   6     2.19415315   0.94858894  -2.13796512
   1     3.13450851   1.48114324  -2.23069592
   6     0.56311139  -0.50612326  -1.42231853
   1     0.01822801  -1.25001029  -0.85068207
   6     1.07311085   1.07666815  -3.00586360
   1     0.99435651   1.74510084  -3.85827547
   6     0.08104641   0.15754350  -2.57346282
   1    -0.90175054   0.03181668  -3.01276403
   6    -1.94896346  -0.15150654   3.24413281
   1    -2.36437503  -1.16864682   3.32529596
   1    -2.54607394   0.47454053   3.92700524
   6    -0.47029455  -0.13345063   3.65971035
   1    -0.33115504  -0.06632610   4.75424032
   1     0.01997910  -1.07059193   3.34608615
   6     0.15776171   0.82929662   1.43615259
   6     0.27362260   1.03676329   2.98831192
   1     1.17717306   1.15481021   1.07227630
   1     0.21932148  -0.25988274   1.27462469
   1     1.34480816   0.95522017   3.25790233
   6    -0.23519384   2.37983105   3.52872816
   1    -0.18537268   2.38000218   4.62792339
   1     0.35977056   3.23305355   3.17912173
   1    -1.28079930   2.55650009   3.24052447
  17    -1.88268953   2.42590703  -1.73576647
  13    -2.21389517   0.58016668   1.37088140
   6    -3.34278602   2.25571195   1.31142608
   1    -2.73821270   3.16967788   1.18861858
   1    -3.93916504   2.19464734   0.38541703
   6    -4.28708175   2.42644017   2.51737941
   1    -3.73333532   2.55208651   3.46149016
   1    -4.93923568   1.54949120   2.65398000
   1    -4.94732364   3.30432327   2.41505721
   6    -2.66321339  -0.84587358   0.01978369
   1    -2.54123449  -0.50800140  -1.02133327
   1    -2.00324431  -1.72261975   0.15227442
   6    -4.12802075  -1.29043245   0.22981469
   1    -4.82731265  -0.45544287   0.06661587
   1    -4.30078410  -1.65602557   1.25477738
   1    -4.43141525  -2.10045625  -0.45448079
52
19b, PBE
  40     1.74381715   1.40733615  -0.85005192
   6     4.17718596   1.91778571  -0.16853345
   1     4.71112214   1.18157342   0.42548203
   6     3.37980909   2.98197755   0.33947228
   1     3.21795230   3.21620253   1.38729276
   6     4.13562980   1.97171877  -1.58182627
   1     4.61714346   1.27441925  -2.25933582
   6     2.84058772   3.68881692  -0.76329139
   1     2.20358502   4.56616055  -0.70853820
   6     3.29261207   3.05210256  -1.95755704
   1     3.06786195   3.35992354  -2.97463573
   6    -0.12717047   1.39613791  -2.57540623
   1     0.10501152   0.96803692  -3.54609356
   6     0.05877489   2.74828475  -2.18959584
   1     0.42525455   3.54826075  -2.82555013
   6    -0.63753688   0.68633510  -1.45513644
   1    -0.85643407  -0.37645612  -1.42859901
   6    -0.32895484   2.87325870  -0.82501631
   1    -0.31174105   3.78460906  -0.23421514
   6    -0.76843730   1.59877255  -0.37730120
   1    -1.14042798   1.36502147   0.61454948
   6     1.53226134   0.72677013   1.39973445
   1     2.59530021   0.72659277   1.70874196
   1     0.98337051   1.53884691   1.91219019
   6     0.88957697  -0.66446451   1.55969508
   1     0.08213099  -0.81425143   0.82410572
   1     1.65374454  -1.41448647   1.30301320
   6     1.37743579  -0.77735922   4.06448637
   6     0.31690774  -0.99447453   2.96427551
   1     2.15934021  -1.55242185   3.97459821
   1     0.91752237  -0.92192641   5.05683575
   1     0.03225217  -2.06324108   2.92962020
   6    -0.96965984  -0.20726521   3.24775954
   1    -1.74203280  -0.41930214   2.49201944
   1    -1.38208890  -0.47585895   4.23107138
   1    -0.79211897   0.87966678   3.26196104
  17     2.38299396  -0.75701034  -1.79927621
  13     2.27499609   1.00070966   3.90805942
   6     1.40126653   2.67864430   4.57369217
   1     0.30560901   2.62431847   4.45937962
   1     1.56303953   2.64843421   5.66932446
   6     1.92024741   4.02356739   4.03264626
   1     1.65731492   4.15897417   2.97086835
   1     3.01648042   4.09873842   4.10371978
   1     1.50360302   4.89028189   4.57138645
   6     4.27845240   1.05434186   3.80640033
   1     4.65161944   0.18336831   3.24012641
   1     4.63539788   1.94647573   3.26344520
   6     4.90519045   1.04609620   5.21940185
   1     4.61708432   0.14683918   5.78632592
   1     4.58038328   1.91505765   5.81307748
   1     6.00686000   1.06925917   5.19401165
51
1, PBE
  40     1.77331794   0.10026035  -0.05516730
   6     1.76855179   2.42985809   0.99166968
   1     1.44214829   2.51401382   2.02403326
   6     0.92803401   2.50545495  -0.15035263
   1    -0.14840408   2.64913308  -0.14455232
   6     3.09686426   2.19180876   0.54972116
   1     3.97404601   2.10432830   1.18055818
   6     1.72963360   2.29614337  -1.29992462
   1     1.37915404   2.30826068  -2.32668762
   6     3.07507777   2.09973507  -0.86712315
   1     3.93603907   1.93871757  -1.50916286
   6     1.49795305  -2.31849167  -0.81767226
   1     1.08213963  -3.02444559  -0.10484390
   6     2.87255954  -2.00340411  -0.98373491
   1     3.70048196  -2.45348038  -0.44798140
   6     0.74883469  -1.52600766  -1.72873305
   1    -0.33262934  -1.52525877  -1.82788450
   6     2.97306754  -0.99942553  -1.98289714
   1     3.89348199  -0.55519835  -2.35017830
   6     1.65578130  -0.70871921  -2.44802189
   1     1.39280364  -0.00303970  -3.22910074
  17    -0.38136557  -0.27202630   1.23921387
   6     3.19457953  -0.59012730   1.60790708
   6     4.72022519  -0.67468728   1.61414746
   1     2.85484581   0.06661028   2.43041103
   1     2.76583309  -1.58829639   1.81544254
   1     5.18968521   0.30568728   1.44540799
   1     5.10898023  -1.05372067   2.57310898
   1     5.10059977  -1.34453354   0.82889517
  13    -2.72947631  -0.22453147   0.20802757
   6    -2.47115420   1.04171405  -1.33275566
   6    -3.68890104   1.05257788  -2.28191876
   1    -1.56320497   0.79165737  -1.91079099
   1    -2.30835702   2.06341046  -0.94746416
   1    -4.61143746   1.33599996  -1.75201360
   1    -3.57356902   1.75919803  -3.12096315
   1    -3.86928235   0.05866587  -2.71987140
   6    -3.69172247   0.46788125   1.81881835
   6    -3.43633490   1.93759917   2.19727235
   1    -4.77258196   0.31804921   1.63242597
   1    -3.46085571  -0.18459475   2.67892975
   1    -3.70032436   2.61968468   1.37430824
   1    -4.01524096   2.25800558   3.07977815
   1    -2.37468811   2.11457333   2.42919310
   6    -2.98721082  -2.16005969  -0.24730576
   6    -2.87945498  -3.16070572   0.91832548
   1    -2.30917407  -2.46501313  -1.06479862
   1    -3.99934951  -2.22939787  -0.69026905
   1    -3.59078255  -2.91755422   1.72274542
   1    -3.08267063  -4.19988979   0.60944221
   1    -1.87654659  -3.14641935   1.37238676
45
20, PBE
   6    -4.95321688   0.08785834   1.33076902
   1    -5.33933960   1.10961306   1.48706130
   1    -5.82613706  -0.57797698   1.45764953
   6    -4.39972684  -0.03447195  -0.10038829
   1    -4.03342645  -1.05971146  -0.29303210
   1    -3.50000603   0.60224504  -0.21001293
  13    -5.63167280   0.42778629  -1.59159257
   6    -7.47660657   1.06056763  -1.20423720
   1    -7.96898385   0.28103865  -0.59365842
   1    -7.39342740   1.92359130  -0.51813418
   6    -8.36627914   1.42740883  -2.40659240
   1    -8.50594601   0.57219314  -3.08452291
   1    -7.92466400   2.23716902  -3.00642346
   1    -9.36933288   1.76316529  -2.09881872
   6    -5.01911529   0.25450822  -3.47566318
   1    -5.74264120  -0.39807090  -3.99860953
   1    -5.15396783   1.24107421  -3.95684989
   6    -3.58486021  -0.25391654  -3.71212065
   1    -3.43537888  -1.25819178  -3.28832213
   1    -2.83852743   0.40237827  -3.24020419
   1    -3.33228804  -0.31391768  -4.78273253
   6    -4.56032424   0.12997007   3.85479526
   6    -3.95575081  -0.20959393   2.47575633
   1    -4.94815525   1.16776053   3.84066718
   1    -5.44978477  -0.50261920   4.03132038
   1    -3.07387928   0.43696960   2.30882866
   6    -3.47808957  -1.66822285   2.44512496
   1    -3.01732676  -1.93683834   1.48446254
   1    -2.72480697  -1.86214248   3.22726290
   1    -4.32228028  -2.35443569   2.62129774
  13    -3.32546876  -0.01563007   5.40965468
   6    -1.42922800   0.55783026   5.20908174
   1    -0.98393674  -0.00650600   4.36985196
   1    -1.44500717   1.60412166   4.85042762
   6    -0.52846168   0.44336197   6.45344197
   1    -0.45327114  -0.59656870   6.80487074
   1    -0.92024371   1.03388515   7.29503692
   1     0.49804701   0.79454893   6.26199025
   6    -3.96924163  -0.63850815   7.18558241
   1    -3.30027976  -1.45539064   7.51381110
   1    -3.76980458   0.17516804   7.90778900
   6    -5.43871319  -1.08597182   7.29114221
   1    -5.65393177  -1.93111211   6.62028485
   1    -6.13018851  -0.27721965   7.01123811
   1    -5.70830013  -1.40509034   8.31056098
23
21, PBE
   6    -5.22494620  -0.11754493   1.53848823
   1    -6.00542920   0.58850295   1.87705002
   1    -5.69779356  -1.11428413   1.52359746
   6    -4.72238215   0.31059936   0.13620607
   1    -5.54322874   0.61660090  -0.52792046
   1    -4.22415713  -0.53805886  -0.36647929
   6    -3.36546946   1.27164536   2.57566708
   6    -4.08618493  -0.10331231   2.59327423
   1    -3.97558689   2.01193403   3.12903472
   1    -2.39161060   1.23790112   3.08546778
   1    -3.35086069  -0.86773637   2.27471220
   6    -4.60179516  -0.49952074   3.98098228
   1    -5.09472258  -1.48444076   3.96490860
   1    -3.78343466  -0.54065124   4.71409059
   1    -5.33631172   0.23791205   4.34185670
  13    -3.38895502   1.69341471   0.63760408
   6    -2.40452489   3.04802933  -0.42656299
   1    -2.64038097   4.03843560   0.00351639
   1    -1.32756840   2.90973590  -0.22171401
   6    -2.66224058   3.05258855  -1.94566791
   1    -3.72433810   3.22213756  -2.17611078
   1    -2.38772229   2.09204660  -2.40600851
   1    -2.08748181   3.83699101  -2.46271200
52
22a, PBE
  40     1.08409131   1.81001419  -0.10983080
   6     0.44025084   4.15862405   0.76538916
   1    -0.20650646   4.25152936   1.63204716
   6     0.01221123   4.09372788  -0.58754611
   1    -1.01977317   4.10317398  -0.93193871
   6     1.85509581   4.08294445   0.79241953
   1     2.48023005   4.11235476   1.67893309
   6     1.16705653   3.97144778  -1.40198259
   1     1.17769129   3.90744131  -2.48627666
   6     2.31040619   3.95793171  -0.54871612
   1     3.34736292   3.89848512  -0.86722289
   6     2.94403329   0.21960367  -0.87974170
   1     3.88861285   0.24627099  -0.34294907
   6     2.59628140   1.01899504  -2.00028781
   1     3.23305229   1.75443558  -2.48243927
   6     1.83790560  -0.61721885  -0.57757381
   1     1.79391555  -1.34454161   0.22642083
   6     1.26596110   0.69026273  -2.37885244
   1     0.70618408   1.12918702  -3.20042206
   6     0.80202392  -0.33059102  -1.50272876
   1    -0.16756387  -0.81699900  -1.54797634
   6    -1.10102319   1.18204028   0.52218512
   1    -1.53203347   2.13562230   0.85951558
   1    -1.52394853   0.80609571  -0.42368464
   6    -0.83931371   0.13685871   1.62165742
   1    -1.76424146  -0.17968352   2.14160917
   1    -0.44824540  -0.77865161   1.15109362
   6     1.52078835   1.12560664   2.06902877
   6     0.17636951   0.62595636   2.69025029
   1     1.95704718   1.90369448   2.71247813
   1     2.25203823   0.30346711   2.05100053
   1     0.38987090  -0.24752271   3.33382804
   6    -0.45607512   1.68646298   3.60224443
   1    -1.37657559   1.30781170   4.07065200
   1     0.23990758   1.97268383   4.40372585
   1    -0.71948478   2.60136501   3.05251589
  17    -3.66327623   2.75301795  -1.20600603
  13    -3.53345266   1.19368235   0.34466974
   6    -4.16011692   1.84057104   2.11931802
   1    -3.98573725   1.06477817   2.88419899
   1    -3.55305318   2.70925268   2.42537914
   6    -5.65226551   2.23849629   2.11888790
   1    -6.30324343   1.38075955   1.89109988
   1    -5.86339977   3.01054054   1.36420606
   1    -5.97428627   2.63708176   3.09429906
   6    -3.89435660  -0.63301488  -0.36233187
   1    -3.46150475  -0.69963843  -1.37581673
   1    -3.35398603  -1.37659677   0.24923462
   6    -5.39108762  -1.00240612  -0.42086211
   1    -5.95475575  -0.30441661  -1.05783056
   1    -5.85520115  -0.97512624   0.57685113
   1    -5.55581100  -2.01469342  -0.82396406
52
22b, PBE
  40     1.04371711   1.83444143  -0.19022584
   6     0.40487739   4.20407630   0.62677649
   1    -0.24078040   4.30727924   1.49308151
   6    -0.02135634   4.10029148  -0.72366078
   1    -1.04946843   4.11704707  -1.07193270
   6     1.82071021   4.13348807   0.65258606
   1     2.45337561   4.16873115   1.53558828
   6     1.13528486   3.96044024  -1.53629994
   1     1.14888148   3.87174151  -2.61882505
   6     2.27733729   3.97628985  -0.68288317
   1     3.31526584   3.90321629  -0.99359601
   6     2.89642844   0.16831452  -0.78800666
   1     3.78717103   0.18066615  -0.16378379
   6     2.67274125   0.96130243  -1.94222445
   1     3.37672956   1.66375365  -2.37787670
   6     1.73174569  -0.61525094  -0.56461396
   1     1.59697348  -1.33555956   0.23626531
   6     1.36343832   0.68031052  -2.42364819
   1     0.89524732   1.12352434  -3.29850057
   6     0.78434837  -0.30188551  -1.57434031
   1    -0.20103460  -0.74112367  -1.68603798
   6    -1.16933842   1.27764790   0.19188633
   1    -1.70901161   2.16449422   0.55668374
   1    -1.73489974   0.91034780  -0.67842451
   6    -1.10860907   0.20495821   1.29965845
   1    -2.12466132  -0.08231395   1.63352780
   1    -0.66109111  -0.72204357   0.90532615
   6     1.10914895   1.17182310   2.09943778
   6    -0.28623433   0.65956113   2.53373093
   1     1.45391085   2.08869666   2.60424212
   1     1.87681218   0.39000790   1.98328074
   1    -0.17304954  -0.22193795   3.19140675
   6    -1.04555528   1.72151307   3.34199298
   1    -2.03002111   1.33965793   3.64904855
   1    -0.49380715   2.00591584   4.24898959
   1    -1.21409193   2.63434689   2.75330315
  17     4.42119029   1.49055341   2.65954875
  13     2.72147856   0.85927378   3.92530990
   6     2.29243798   2.20789778   5.32448591
   1     2.10041279   3.18789979   4.85605398
   1     1.35549232   1.92577989   5.83483680
   6     3.42556963   2.34846686   6.36341224
   1     4.37025191   2.65287773   5.88893795
   1     3.62078107   1.39862042   6.88502787
   1     3.19101575   3.09764265   7.13654242
   6     2.70083557  -1.09571466   4.31025801
   1     2.40192798  -1.66142099   3.41123810
   1     3.75369385  -1.38011636   4.48569959
   6     1.84144374  -1.52799916   5.51434146
   1     0.77483533  -1.30566676   5.35920209
   1     2.14176348  -1.00539969   6.43508748
   1     1.92033281  -2.60815202   5.71731946
52
23a, PBE
  40     0.54548816   1.86960243  -0.29785093
   6     0.07984558   4.14420350   0.78631175
   1    -0.75102623   4.24726387   1.47813079
   6     0.01627959   4.36346214  -0.61917867
   1    -0.87454456   4.62340227  -1.18013958
   6     1.41824260   3.80754426   1.11776829
   1     1.80088384   3.60984358   2.11039474
   6     1.30338186   4.14309651  -1.15615527
   1     1.57740069   4.23327142  -2.20268585
   6     2.17225113   3.78104626  -0.08337799
   1     3.23210568   3.55751897  -0.16288266
   6     2.35063444   0.26866172  -1.14757309
   1     3.20447393   0.07538397  -0.50655226
   6     2.23820395   1.31606669  -2.09513754
   1     3.00405668   2.05018377  -2.32275312
   6     1.14692235  -0.49011847  -1.19291666
   1     0.91992295  -1.36146850  -0.58602982
   6     0.95260954   1.23080504  -2.70106445
   1     0.55279007   1.89215025  -3.46370366
   6     0.29305899   0.09500304  -2.15527356
   1    -0.71201943  -0.23124810  -2.40115173
   6    -1.30477342   0.68291457   1.38167525
   1    -1.14512657   1.78640394   1.39941510
   1    -0.82284361   0.20867279   0.49313965
   6    -0.69529760   0.06587707   2.63756393
   1    -1.37815192   0.17557770   3.49617614
   1    -0.57253909  -1.01766244   2.47913723
   6     1.49939514   0.85250904   1.67132939
   6     0.67172196   0.70745444   2.96956326
   1     2.47777928   1.31377871   1.88874492
   1     1.72417018  -0.17222456   1.34011749
   1     1.22191525   0.00934055   3.63107700
   6     0.48331485   1.99331182   3.78570852
   1     0.00764648   1.76339919   4.75052415
   1     1.44760075   2.47652422   4.00450187
   1    -0.15655623   2.72721162   3.27497450
  17    -2.08761982   2.02791655  -1.17004142
  13    -3.17759811   0.72900224   0.57734590
   6    -4.49762310   1.94113234   1.45627779
   1    -5.28971416   2.17597310   0.72335410
   1    -5.00780525   1.36020249   2.24676062
   6    -3.94378486   3.24646206   2.05646436
   1    -3.49149605   3.88183792   1.27882553
   1    -3.16242093   3.04674761   2.80755022
   1    -4.71892719   3.85155214   2.55478935
   6    -3.82058475  -0.94972297  -0.29169985
   1    -4.56521553  -0.68865633  -1.06383308
   1    -2.98989062  -1.43098409  -0.83774132
   6    -4.44138473  -1.96145391   0.69487198
   1    -5.30614096  -1.53150895   1.22357713
   1    -3.72045616  -2.27352849   1.46742535
   1    -4.79417490  -2.87960837   0.19707622
52
23b, PBE
  40     1.25577790   1.90065796  -0.12839147
   6     0.52397284   4.23278229   0.72804249
   1     0.10372008   4.32652422   1.72461312
   6    -0.20573087   3.96621893  -0.46577621
   1    -1.27962411   3.82928993  -0.53948948
   6     1.89182915   4.34340948   0.39315488
   1     2.70867540   4.51114994   1.08695979
   6     0.71940382   3.92838526  -1.53880146
   1     0.47389232   3.77543263  -2.58463688
   6     2.02465691   4.12952693  -1.00740246
   1     2.95471008   4.14830977  -1.56742311
   6     2.56753195   0.23073319  -1.58515201
   1     3.64231175   0.18306561  -1.44918888
   6     1.87640224   1.10598975  -2.45299942
   1     2.33315382   1.82111985  -3.13023565
   6     1.60500783  -0.53735233  -0.87319997
   1     1.82485001  -1.30894834  -0.14131687
   6     0.47691790   0.87503192  -2.28629388
   1    -0.32498934   1.37194021  -2.82369100
   6     0.31422020  -0.15140691  -1.32154982
   1    -0.62831372  -0.57141976  -0.99071785
   6    -0.84233784   1.39207194   0.88639862
   1    -1.13389885   2.29260117   1.44697895
   1    -1.60912406   1.27205219   0.10377467
   6    -0.85461544   0.19504277   1.84763950
   1    -1.87462772   0.01492352   2.23832400
   1    -0.56905991  -0.73026635   1.31832199
   6     1.46050030   0.90857597   2.46107426
   6     0.13414474   0.39148059   3.02200628
   1     1.33949808   1.99311594   2.21510902
   1     1.70785445   0.30554199   1.55655400
   1     0.31345973  -0.59470214   3.48456870
   6    -0.41317039   1.32008360   4.11394551
   1    -1.34336705   0.92156760   4.54380173
   1     0.31503219   1.44225879   4.92862535
   1    -0.63080706   2.32276918   3.71502628
  17     3.83739687   1.84202771   0.89552555
  13     3.38011978   1.01829657   3.14095713
   6     3.80290839   2.51674483   4.39057101
   1     3.23776869   3.41501182   4.08419625
   1     3.39526303   2.24934647   5.38340903
   6     5.29737836   2.86585937   4.53189210
   1     5.73182948   3.17650087   3.56916416
   1     5.88297816   2.00007529   4.87739625
   1     5.47721023   3.68441555   5.24813932
   6     4.36956217  -0.70624528   3.31490844
   1     4.09032763  -1.38292994   2.48821596
   1     5.44873708  -0.51546504   3.18180425
   6     4.13711620  -1.41501101   4.66597988
   1     3.07648089  -1.67458008   4.81290347
   1     4.42582770  -0.77504599   5.51446417
   1     4.71136410  -2.35135941   4.76063037
68
24, PBE
  40     0.58647700   1.90893314  -0.60832623
   6     0.07818089   3.82533402   1.02156838
   1    -0.77119726   3.73960199   1.69199766
   6     0.04054344   4.37546212  -0.28887226
   1    -0.84236668   4.76139389  -0.78945927
   6     1.40875733   3.41619110   1.28987010
   1     1.76904566   2.97867945   2.21328122
   6     1.34547220   4.29990115  -0.83289189
   1     1.64715726   4.65321965  -1.81380544
   6     2.19383212   3.68800337   0.13735885
   1     3.25483406   3.47961048   0.02822444
   6     2.30694545   0.54974363  -1.92136919
   1     3.16566426   0.15471512  -1.38576540
   6     2.24031462   1.83692461  -2.50726273
   1     3.04407078   2.56585091  -2.51951658
   6     1.06454752  -0.10239301  -2.15656488
   1     0.79086365  -1.09978849  -1.82408913
   6     0.94985183   1.99041234  -3.09446908
   1     0.58408557   2.86298015  -3.62815566
   6     0.23800985   0.77740777  -2.89501882
   1    -0.77946804   0.57917783  -3.21331570
   6    -1.91160751   0.71139053   2.23298035
   1    -2.22658637   0.70905345   3.29015048
   1    -1.41463973   1.68927180   2.10028678
   6    -0.90954533  -0.43166520   1.98058156
   1    -1.22770714  -1.30321503   2.57525955
   1    -0.95082401  -0.77524753   0.93154482
   6     1.37859456   0.35127833   1.05540138
   6     0.58739770  -0.13877916   2.30327180
   1     2.34526811   0.82423661   1.33253172
   1     1.56652112  -0.51849504   0.40387546
   1     1.02534224  -1.12132903   2.56518419
   6     0.76489789   0.73459592   3.54923974
   1     0.29755933   0.25457560   4.42157059
   1     1.82894155   0.88235600   3.78354044
   1     0.29426032   1.71981339   3.44008363
  17    -1.94572648   1.75354967  -0.88695519
  13    -3.47715680   0.88255758   0.99680216
   6    -4.67303916   2.45884835   1.29009961
   1    -5.24018051   2.64815267   0.36202553
   1    -5.43666975   2.13135638   2.02133458
   6    -4.02840170   3.76704798   1.78140322
   1    -3.31418011   4.16270512   1.04186858
   1    -3.47308008   3.61895111   2.72117392
   1    -4.76631862   4.56469924   1.96795484
   6    -4.31991118  -0.66706285   0.05513980
   1    -5.14581938  -1.00318091   0.71108044
   1    -4.82661794  -0.26202777  -0.83908142
   6    -3.46118662  -1.88048318  -0.34209521
   1    -3.00240877  -2.35851897   0.53634382
   1    -2.63870102  -1.58992635  -1.01456082
   1    -4.04302689  -2.65799243  -0.86436297
  17     5.04960063   0.39486847   0.46100040
  13     3.72864648  -1.03987751   1.46030233
   6     3.97131082  -1.11079696   3.42670453
   1     3.00253468  -1.27072802   3.92690048
   1     4.52466310  -2.05692085   3.58191177
   6     4.73885735   0.04548535   4.09079713
   1     4.20735121   1.00321974   3.98653294
   1     5.72904561   0.18578439   3.63520626
   1     4.89008750  -0.12690546   5.16790445
   6     3.31454299  -2.63818017   0.35710162
   1     3.16097114  -2.34720360  -0.69498274
   1     4.26267437  -3.20882053   0.35164511
   6     2.16960301  -3.54897351   0.83725728
   1     1.19523951  -3.03808046   0.80040350
   1     2.31766063  -3.87673802   1.87694425
   1     2.07797843  -4.45729024   0.22152263
68
25, PBE
  40     0.92923331   2.51537646  -1.06876101
   6     0.73036937   5.06322651  -0.94155609
   1    -0.23456514   5.48196355  -0.67631948
   6     1.15677387   4.72055095  -2.25223293
   1     0.59336735   4.87904911  -3.16697724
   6     1.75711527   4.70386591  -0.03466270
   1     1.71551529   4.79537570   1.04635434
   6     2.47465178   4.17901242  -2.15460604
   1     3.09300367   3.84912285  -2.98361574
   6     2.84086547   4.16702426  -0.78586397
   1     3.77062852   3.78591244  -0.37468743
   6     1.36402178   0.14386104  -1.88925387
   1     1.91836304  -0.52786323  -1.24106050
   6     1.92704157   1.04497169  -2.83364712
   1     2.98412668   1.14780689  -3.06218580
   6    -0.04199348   0.31215564  -1.90469629
   1    -0.75667408  -0.20742740  -1.27349128
   6     0.85433680   1.74656446  -3.46199854
   1     0.94882758   2.48287959  -4.25418140
   6    -0.35834855   1.29892002  -2.88167277
   1    -1.35560562   1.65623035  -3.12100333
   6    -1.67488306   0.09943969   2.28243416
   1    -2.32439656  -0.17408738   3.13785529
   1    -0.99721759   0.86994418   2.69072429
   6    -0.87775768  -1.13760287   1.83479186
   1    -1.56993660  -1.88510426   1.41160906
   1    -0.19590182  -0.85884284   1.01181338
   6     1.15052281  -0.99606431   3.42492931
   6    -0.02766178  -1.85356342   2.91741989
   1     1.60074308  -1.49992095   4.30506011
   1     0.77859517  -0.03775677   3.82793686
   1     0.39273128  -2.74828644   2.42054577
   6    -0.90202210  -2.36592444   4.07434670
   1    -1.74768926  -2.97128541   3.70914657
   1    -0.30995090  -2.99229619   4.75776125
   1    -1.31085558  -1.53248442   4.66423532
  17    -1.36483554   2.84836045  -0.13657106
  13    -2.94922203   1.02021189   1.04891275
   6    -4.07261062   2.45266998   1.87994372
   1    -4.44723876   3.12458837   1.08818993
   1    -4.97453950   1.92803711   2.25197719
   6    -3.45154324   3.27212954   3.02469808
   1    -2.57350601   3.84193901   2.68382380
   1    -3.10677682   2.62422156   3.84479489
   1    -4.15886654   3.99695339   3.46070055
   6    -3.74922657   0.15877843  -0.58372133
   1    -4.81689038   0.44465479  -0.55464309
   1    -3.36313823   0.66077546  -1.48885821
   6    -3.64270761  -1.36917478  -0.74958128
   1    -4.05027963  -1.90091573   0.12360318
   1    -2.59994052  -1.70591811  -0.85565358
   1    -4.18959461  -1.73755011  -1.63328440
  17     2.03253999   1.55456641   0.94834200
  13     2.71971917  -0.70932675   2.22377063
   6     4.35158636   0.12758227   3.02224293
   1     4.94930925  -0.70901030   3.43280076
   1     4.97601233   0.54834044   2.21471957
   6     4.12926640   1.17905706   4.12484677
   1     3.54097443   0.76973469   4.95980778
   1     3.57352128   2.05103391   3.74673257
   1     5.07433224   1.55672926   4.54879671
   6     3.02641543  -1.98474225   0.70508066
   1     2.07461919  -2.25889444   0.21805900
   1     3.65931028  -1.52090559  -0.07185567
   6     3.71715146  -3.27206116   1.21084679
   1     3.11554238  -3.78021446   1.98094215
   1     4.69657655  -3.05418893   1.66380139
   1     3.89050272  -4.00548469   0.40648790
68
26, PBE
  40     0.52842363   2.01399612  -0.75232990
   6     0.35548345   3.86282739   1.01556492
   1    -0.33673494   3.71899126   1.83987248
   6     0.04332641   4.46724537  -0.23050279
   1    -0.92736413   4.85661034  -0.52078612
   6     1.71737630   3.46221849   0.98170461
   1     2.26701001   2.98430893   1.78525485
   6     1.20112317   4.42007041  -1.04582070
   1     1.28462743   4.80583689  -2.05753717
   6     2.24144563   3.79464071  -0.29310541
   1     3.26133015   3.61926999  -0.62182476
   6     1.07387312  -0.09976741  -2.12001877
   1     0.92413363  -1.07884482  -1.67700603
   6     2.26414235   0.67684940  -2.05492760
   1     3.18830736   0.40781423  -1.54919294
   6     0.11377551   0.62379505  -2.86689541
   1    -0.90261740   0.30660266  -3.07309661
   6     2.03635346   1.87819729  -2.77553604
   1     2.76279839   2.66783109  -2.93751273
   6     0.70011779   1.85774247  -3.26179808
   1     0.21649369   2.63669690  -3.84513966
   6    -1.90942534   0.88877086   2.53366292
   1    -2.68770833   0.63508511   3.28693649
   1    -1.70142636   1.95344251   2.74633219
   6    -0.66525219   0.04827766   2.89113661
   1    -0.57474640   0.06581389   3.99446444
   6     1.12318955   0.50571336   0.95688669
   6     0.69051891   0.64344766   2.43295703
   1     2.22644790   0.64950027   0.87123126
   1     0.88679310  -0.49714975   0.56596122
   1     1.45426062   0.15351074   3.06105084
   1     0.70377543   1.69873906   2.74753990
  17    -2.00758593   2.03564494  -0.93222360
  13    -3.12868494   0.78677674   0.93620856
   6    -4.67257431   2.05001207   1.13698664
   1    -5.16986559   2.14152288   0.15532924
   1    -5.41037537   1.53262924   1.77984818
   6    -4.38805232   3.44842662   1.71095696
   1    -3.67145060   4.00281202   1.08390650
   1    -3.95183841   3.39110895   2.72012770
   1    -5.29457086   4.07164685   1.78769396
   6    -3.57934794  -0.97107282   0.07184362
   1    -3.61719277  -1.71495161   0.88868573
   1    -4.62234425  -0.87902984  -0.28015387
   6    -2.71807904  -1.52449778  -1.07552079
   1    -1.65745993  -1.61739015  -0.78959384
   1    -2.75717546  -0.86224164  -1.95358531
   1    -3.04542522  -2.52263572  -1.41013980
  17     4.95989569   0.32755249   0.56830168
  13     3.60368807  -1.20698692   1.32321536
   6     3.62319664  -1.44911125   3.28560802
   1     2.62078653  -1.74941894   3.63269796
   1     4.24729114  -2.35364223   3.42351330
   6     4.17850100  -0.30332506   4.14878235
   1     3.55244423   0.59834989   4.07827637
   1     5.18972692  -0.01368370   3.83075100
   1     4.23118237  -0.58065048   5.21286680
   6     3.19688242  -2.63799095   0.01818474
   1     3.02019140  -2.21018346  -0.98111221
   1     4.15954699  -3.17585192  -0.07945897
   6     2.08507251  -3.63419626   0.39449150
   1     1.09824985  -3.15049924   0.44032131
   1     2.26033895  -4.08771252   1.38123530
   1     2.00806557  -4.45837110  -0.33138430
   6    -0.82147625  -1.42827547   2.50787920
   1     0.03713170  -2.02881198   2.84698649
   1    -1.72590817  -1.85193378   2.96815641
   1    -0.92484319  -1.55900559   1.42107509
68
27, PBE
  40     1.29759375   1.74000044  -0.89784726
   6     0.34921677   3.71038625   0.42976701
   1    -0.42538955   3.50272405   1.16252143
   6     0.11986279   4.00425675  -0.94714666
   1    -0.85043076   4.06657206  -1.42645677
   6     1.74269227   3.71376909   0.65145606
   1     2.24246105   3.49357013   1.58955167
   6     1.37695535   4.21151943  -1.56311191
   1     1.53584626   4.49986804  -2.59607084
   6     2.38754045   4.00081047  -0.58930138
   1     3.45819733   4.07238645  -0.74780017
   6     2.12403748  -0.22413366  -2.32810664
   1     2.53587434  -1.08732987  -1.81300012
   6     2.85996795   0.92012994  -2.75503075
   1     3.92661792   1.06850318  -2.63422104
   6     0.76862037  -0.02179327  -2.67307291
   1    -0.05544627  -0.69705258  -2.46697797
   6     1.95441403   1.82233571  -3.36049574
   1     2.21891033   2.76498504  -3.82556271
   6     0.65117717   1.25831183  -3.28709866
   1    -0.26797837   1.70484860  -3.65211859
   6    -2.16396866  -0.32051405   2.32783557
   1    -3.11452048  -0.80011587   2.63899216
   1    -1.82794184   0.22425340   3.23049635
   6    -1.16140312  -1.45595518   2.04353482
   1    -1.22979062  -2.18795261   2.87337545
   6     0.81093988   0.01792543   1.02513765
   6     0.31730643  -1.00534237   2.10649642
   1     0.28582587   0.96035314   1.27769450
   1     0.38872834  -0.36765096   0.07798609
   1     0.93274980  -1.92389535   2.04748852
   1     0.50423219  -0.57266893   3.10156613
  17    -1.42466812   1.32667828  -0.91299221
  13    -2.88269559   1.08892813   1.06639679
   6    -2.88589537   2.91678027   1.91608148
   1    -1.97218402   3.06505146   2.52085821
   1    -2.88347850   3.70873762   1.14664348
   6    -4.11284426   3.11504762   2.83407188
   1    -4.15588384   2.35218599   3.62769544
   1    -5.05302833   3.03633889   2.26740906
   1    -4.11865960   4.09764327   3.33434140
   6    -4.56250260   0.67246797   0.05027462
   1    -5.37530078   0.70836008   0.80098360
   1    -4.76222916   1.52517321  -0.62281090
   6    -4.66352588  -0.64505538  -0.73608824
   1    -4.54902705  -1.51904119  -0.07693970
   1    -3.87872156  -0.72132590  -1.50455293
   1    -5.63155060  -0.75838683  -1.25227312
  17     3.79898396   1.34306756   0.14421531
  13     2.80756160  -0.33589455   1.44154338
   6     3.32954402   0.13519092   3.30969581
   1     2.93927892  -0.65296858   3.97758173
   1     4.42833305   0.03545716   3.36673269
   6     2.91716438   1.51761161   3.84297677
   1     1.82751214   1.67354842   3.79064197
   1     3.39123603   2.32513464   3.26326979
   1     3.20999464   1.67033713   4.89429026
   6     3.42092194  -2.08219213   0.66752954
   1     2.60515403  -2.54371314   0.08199982
   1     4.22431584  -1.86832196  -0.05977582
   6     3.94037613  -3.10322532   1.70087611
   1     3.16154973  -3.38256795   2.42695553
   1     4.78144578  -2.69630535   2.28177310
   1     4.29160398  -4.03578470   1.23064463
   6    -1.48133620  -2.23374292   0.76125482
   1    -2.48896369  -2.66849336   0.81887320
   1    -1.46790154  -1.58015063  -0.12392687
   1    -0.76929363  -3.05852671   0.60008121
68
28, PBE
  40     1.47122410   2.37702073  -2.02528818
   6    -0.72916144   3.64473638  -1.68689212
   1    -1.58311214   3.08148282  -1.32187268
   6    -0.35800200   3.80754448  -3.05007491
   1    -0.88661214   3.39512069  -3.90397678
   6     0.23268883   4.31204784  -0.88866331
   1     0.23620528   4.35565742   0.19550949
   6     0.84205622   4.56339073  -3.09203927
   1     1.36871096   4.87562979  -3.98844287
   6     1.21704574   4.86710019  -1.74868111
   1     2.08211087   5.44529218  -1.43757931
   6     3.56639133   0.93078388  -2.23572326
   1     3.60238606   0.01813414  -1.64794545
   6     4.00400708   2.21925434  -1.81161345
   1     4.44029068   2.45454209  -0.84544938
   6     3.04176141   1.05584339  -3.54414645
   1     2.60355502   0.25620166  -4.13136747
   6     3.73382772   3.14004074  -2.85162060
   1     3.96277537   4.20103900  -2.84152529
   6     3.11572783   2.42355683  -3.92219830
   1     2.79953743   2.83909710  -4.87450383
   6    -3.00605417  -0.87368716   3.41261197
   1    -4.03534758  -1.26205453   3.33040639
   1    -2.94417950  -0.39488275   4.40645554
   6    -2.00132137  -2.04360174   3.34943193
   1    -2.04007358  -2.61752158   4.29473082
   6    -0.28143047  -0.53334675   2.06250231
   6    -0.54626443  -1.52338862   3.22007690
   1    -0.48272600   0.52198058   2.34509666
   1    -0.81176729  -0.79570721   1.12849034
   1     0.11747948  -2.40302603   3.13413111
   1    -0.26223365  -1.03078224   4.16405338
  17     0.00377322   0.57952050  -2.76040426
  13    -2.63451468   0.55532230   2.06085215
   6    -2.29977860   2.42630424   2.71656534
   1    -1.68403276   2.95728148   1.96738587
   1    -3.28131105   2.93667492   2.67781355
   6    -1.68749221   2.60876190   4.11659319
   1    -0.68423083   2.15920693   4.18594703
   1    -2.30249109   2.12573291   4.89094425
   1    -1.58168668   3.66823770   4.40315062
   6    -3.25966468   0.56081340   0.15534901
   1    -4.06822305   1.31763721   0.14469048
   1    -2.45304935   1.00793943  -0.45430090
   6    -3.75723929  -0.72418792  -0.52682125
   1    -4.54149979  -1.22201868   0.06337906
   1    -2.94453530  -1.45475412  -0.65536471
   1    -4.17438759  -0.53631993  -1.52982702
  17     1.65794778   1.82045574   0.45093398
  13     1.67924228  -0.49379746   1.55382502
   6     2.99041753  -0.08016441   3.00068100
   1     3.22438157  -1.04449330   3.49005740
   1     3.93678527   0.22222078   2.51756648
   6     2.59457068   0.95473029   4.06859397
   1     1.68351116   0.65427025   4.60769169
   1     2.38975709   1.94044662   3.62367640
   1     3.38156479   1.10045027   4.82643559
   6     2.23367633  -1.74872652   0.09975441
   1     1.74202296  -1.46489379  -0.84659606
   1     3.32090301  -1.65319613  -0.07206324
   6     1.90155891  -3.22448416   0.41294759
   1     0.82002438  -3.37360477   0.55209422
   1     2.39512686  -3.56865449   1.33505217
   1     2.21661098  -3.90678694  -0.39317107
   6    -2.34012351  -3.02901424   2.22345708
   1    -3.35949929  -3.42339799   2.34432141
   1    -2.29463192  -2.55146919   1.23328505
   1    -1.64479450  -3.88239289   2.21842325
45
29, PBE
   6    -5.13644776  -0.21191140   1.50821089
   1    -5.95150055   0.47691218   1.79072598
   1    -5.58384157  -1.21687000   1.47159925
   6    -4.59648613   0.17225686   0.10188608
   1    -4.85012728   1.22617396  -0.13525450
   1    -5.19811146  -0.33388168  -0.67899699
  13    -3.04946491  -1.05280142  -0.74510749
   6    -3.28874171  -2.89040177   0.00518553
   1    -3.64191036  -2.85119363   1.04836341
   1    -4.12556058  -3.33676801  -0.56351042
   6    -2.07043125  -3.83242788  -0.07988698
   1    -1.23247586  -3.47336988   0.53915498
   1    -1.69012206  -3.92830122  -1.10795056
   1    -2.30520256  -4.84931574   0.27294958
   6    -2.98895975  -0.82511949  -2.72645807
   1    -4.03957953  -0.86495769  -3.07043143
   1    -2.64637752   0.18725340  -2.99548991
   6    -2.17449455  -1.87806266  -3.50545469
   1    -2.55023124  -2.89583368  -3.32252004
   1    -1.11158559  -1.87511009  -3.21757780
   1    -2.21113622  -1.71165220  -4.59398356
   6    -3.20495568   1.10336938   2.47353872
   6    -4.05794486  -0.17273517   2.61396107
   1    -3.80992389   1.98838384   2.74578433
   1    -2.35556637   1.08461844   3.17525615
   1    -3.38889378  -1.03715822   2.43860280
   6    -4.68611388  -0.35090088   4.00173037
   1    -5.27484933  -1.27951399   4.06830588
   1    -3.91374758  -0.38321567   4.78327006
   1    -5.35754552   0.49154451   4.23085885
  13    -2.70621750   1.20692582   0.55152308
   6    -1.14136545  -0.18450754   0.05398168
   1    -0.81202122   0.01473862   1.09488377
   1    -1.03010481  -1.28968040   0.05883389
   6    -0.11459535   0.40180343  -0.93631137
   1    -0.03631938   1.49276611  -0.83947399
   1    -0.39352011   0.19122420  -1.97694036
   1     0.88986015  -0.01616867  -0.77239984
   6    -2.49275154   2.94772242  -0.39103236
   1    -3.23755377   3.60970362   0.08902346
   1    -1.51932414   3.37641873  -0.09062496
   6    -2.64523521   3.03518226  -1.92010715
   1    -3.61543431   2.64003839  -2.25743015
   1    -1.86951046   2.45741405  -2.44278125
   1    -2.57504316   4.07244824  -2.28476913
43
2, PBE
  40    -0.07453685   1.04082453   0.03536882
   6    -0.09744785   2.60950937   2.03626126
   1    -0.06006915   2.19022165   3.03541031
   6    -1.27552358   2.93043749   1.30017236
   1    -2.29825567   2.77257848   1.62920174
   6     1.01922437   2.95963829   1.23796093
   1     2.06035955   2.86044841   1.52825105
   6    -0.88122066   3.49248576   0.06266814
   1    -1.54825417   3.81661583  -0.72888315
   6     0.53559382   3.48867434   0.00173711
   1     1.14053427   3.85027332  -0.82451779
  17    -1.34804807   1.40719513  -2.33936552
   6     2.39581092   0.73836677  -0.47683551
   1     3.05277889   1.59672900  -0.37846305
   6     1.68861054   0.36775274  -1.64646532
   1     1.69400367   0.89530894  -2.59489045
   6     2.09145944  -0.20569778   0.54487001
   1     2.46519816  -0.19304524   1.56464304
   6     0.96194013  -0.82516776  -1.35710632
   1     0.31234227  -1.35564736  -2.04645923
   6     1.22478676  -1.18138068  -0.01287194
   1     0.81412484  -2.03877485   0.50958557
   6    -1.03232761  -0.21201255   1.68685150
   1    -1.51119937   0.36989859   2.47773846
   1    -0.46292039  -1.03910219   2.11825634
   6    -1.95922420  -0.57099000   0.56346015
   1    -1.75401297  -1.56804009   0.15089851
   1    -3.00928861  -0.56681398   0.91903211
  13    -2.95051216   0.25219334  -1.14308297
   6    -4.37733762   1.56718477  -0.67056457
   1    -3.94858493   2.47126852  -0.20706441
   1    -4.80906627   1.91686002  -1.62550969
   6    -5.50236152   1.00792591   0.22285894
   1    -5.12770663   0.70733216   1.21479624
   1    -5.97134401   0.11654983  -0.22201854
   1    -6.30729292   1.74009562   0.39884290
   6    -3.42964090  -1.36323345  -2.20874772
   1    -2.50332571  -1.89046414  -2.49765897
   1    -3.96979757  -2.06593871  -1.54818778
   6    -4.27691268  -1.08252812  -3.46481751
   1    -3.75390576  -0.41189551  -4.16371290
   1    -5.23020515  -0.59465707  -3.20964896
   1    -4.52407414  -2.00096396  -4.02166896
52
30, PBE
  40    -0.00743639   1.58346107  -1.93224987
   6    -1.34874144   3.76386990  -1.86887735
   1    -1.93781617   4.00213177  -0.98952745
   6    -1.80056278   3.05852308  -3.01596038
   1    -2.78455898   2.62183661  -3.15555854
   6     0.00962847   4.11631262  -2.07821648
   1     0.63325301   4.67933092  -1.39091423
   6    -0.72623617   2.98597536  -3.94019463
   1    -0.74968124   2.48196903  -4.90151255
   6     0.39605819   3.63322676  -3.36243307
   1     1.36983359   3.75745431  -3.82630037
   6     2.27650891   2.11885846  -0.97047845
   1     2.53510830   3.15590067  -0.78189461
   6     2.49397557   1.40892534  -2.18853495
   1     2.94984158   1.80584253  -3.09074120
   6     1.68414388   1.22626891  -0.04259540
   1     1.39440229   1.45818348   0.97784589
   6     2.05737948   0.07094084  -1.99556852
   1     2.06344084  -0.71585491  -2.74276207
   6     1.54569780  -0.03840831  -0.68004538
   1     1.10439712  -0.93005947  -0.24419651
   6    -2.79285319  -0.38518343   3.02375781
   1    -3.46829548  -0.63063535   2.19284055
   1    -3.44284111  -0.19940423   3.89542706
   6    -1.80205883  -1.54509393   3.30303768
   1    -2.26847540  -2.36311871   3.87913564
   1    -1.49012499  -1.98468521   2.34009067
   6     0.12091151   0.11187251   3.24968396
   6    -0.51810377  -1.06479069   4.03899251
   1     0.88199044   0.63274120   3.85075644
   1     0.63844062  -0.28938337   2.36265238
   1     0.18096650  -1.91900324   4.08524034
   6    -0.83004937  -0.65018761   5.48393929
   1    -1.30846244  -1.46969008   6.04108364
   1     0.08631875  -0.36028157   6.01839608
   1    -1.51405077   0.21490669   5.52261519
  17    -0.93875441  -0.26805369  -3.24090440
  13    -1.53169052   1.14364442   2.77870353
   6    -1.85752374   3.08778595   3.09784641
   1    -1.77310945   3.19035106   4.19740017
   1    -1.01430090   3.68110903   2.70285056
   6    -3.19743242   3.68597283   2.63330655
   1    -4.05219908   3.12582883   3.04044009
   1    -3.29798773   3.65948744   1.53755713
   1    -3.31898239   4.73673284   2.94210041
   6    -1.39683288   1.32164409  -0.04631470
   1    -1.02278134   0.37440897   0.38169946
   1    -1.16199715   2.15438800   0.64473260
   6    -2.89486959   1.22435560  -0.36805918
   1    -3.08007148   0.47227101  -1.14807157
   1    -3.30480817   2.17700632  -0.72935456
   1    -3.49778439   0.93371230   0.50776442
61
31a_R=Bu, PBE
  40    -1.27147048   0.37351042   1.07140831
   6    -2.20839089   2.63711075   1.84937012
   1    -3.26039185   2.69810677   2.11105384
   6    -1.65800337   2.86576389   0.56396523
   1    -2.21320939   3.14147991  -0.32624962
   6    -1.14570821   2.30465047   2.73462302
   1    -1.24256209   2.07638174   3.79078036
   6    -0.25633330   2.64607949   0.64187846
   1     0.44669013   2.74142027  -0.17997751
   6     0.06089851   2.31995924   1.99129674
   1     1.05404069   2.12648341   2.38462501
   1    -1.87360290   0.65218068  -0.75085810
   6     1.05163577  -0.31352573   0.36004652
   1     1.74247415   0.46570575   0.05400355
   6     0.18647918  -1.03913321  -0.49380187
   1     0.08481299  -0.90909629  -1.56636106
   6     0.85987086  -0.78916302   1.69096118
   1     1.38860937  -0.44874297   2.57639201
   6    -0.53349791  -1.97078461   0.30582365
   1    -1.27250607  -2.67609166  -0.05812060
   6    -0.11195887  -1.82526665   1.65068102
   1    -0.46830143  -2.39905734   2.49882517
   6    -4.44985920  -1.27549359   1.82900347
   1    -4.93616440  -0.31757340   2.08468285
   1    -5.23672320  -2.04601444   1.89891905
   6    -3.90563345  -1.24804144   0.39568698
   1    -3.32948066  -2.16695896   0.20829701
   1    -4.79441340  -1.38823053  -0.27035663
  13    -3.50466549   0.14452961  -1.07336049
   6    -4.71031673   1.74675567  -1.06084245
   1    -4.73248825   2.22199207  -0.06544164
   1    -4.29804913   2.51013897  -1.74517850
   6    -6.15392265   1.41210908  -1.49364422
   1    -6.62914808   0.69704755  -0.80372896
   1    -6.18207808   0.95379581  -2.49433992
   1    -6.80351296   2.30214890  -1.52795452
   6    -3.29014780  -0.82692249  -2.81264909
   1    -2.57402047  -1.65865339  -2.69017852
   1    -4.25091624  -1.31187417  -3.06389942
   6    -2.85033353   0.06448679  -3.99058865
   1    -1.87773837   0.54443306  -3.79642975
   1    -3.56997674   0.87771534  -4.17266193
   1    -2.75097214  -0.49427862  -4.93578454
   6    -2.42107668  -0.36446998   2.97225493
   6    -3.36630147  -1.56674119   2.87560028
   1    -1.67570100  -0.52385503   3.77283080
   1    -3.03008259   0.49564694   3.30060225
   1    -2.81141811  -2.46169239   2.53258061
   6    -3.96852617  -1.91577385   4.25737790
   1    -3.15433686  -1.90303042   5.00246831
   1    -4.66397852  -1.11075727   4.55551627
   6    -4.68244790  -3.27138808   4.34359496
   1    -5.53717919  -3.29780010   3.64745862
   1    -3.99185603  -4.06667380   4.01020905
   6    -5.18303728  -3.60268885   5.75445137
   1    -5.87535963  -2.81136617   6.08774046
   1    -4.33169279  -3.57783928   6.45552577
   6    -5.87979232  -4.96358904   5.84263807
   1    -5.19927881  -5.77658143   5.54796448
   1    -6.75374737  -5.00528265   5.17543531
   1    -6.22892175  -5.17346110   6.86368659
59
31a_R=Ph, PBE
  40    -1.22324490   0.42829760   1.07933943
   6    -2.15706503   2.71119356   1.79208893
   1    -3.19826190   2.77086883   2.09418307
   6    -1.66425532   2.88740479   0.47567335
   1    -2.26054500   3.11269168  -0.40205240
   6    -1.05376525   2.43252696   2.64572738
   1    -1.10262225   2.25259709   3.71452292
   6    -0.25690691   2.69131652   0.50341508
   1     0.40980523   2.75774304  -0.35097669
   6     0.12039616   2.42970900   1.85182469
   1     1.13165610   2.26721654   2.21156710
   1    -1.89537182   0.61408997  -0.72825638
   6     1.07764840  -0.27074557   0.31593132
   1     1.74921372   0.49876359  -0.05147274
   6     0.19030043  -1.04404082  -0.47074158
   1     0.04783631  -0.96570129  -1.54366578
   6     0.93954044  -0.68468352   1.67393159
   1     1.49806058  -0.29977251   2.52204419
   6    -0.48996255  -1.94345639   0.39759754
   1    -1.23456456  -2.67118898   0.09408610
   6    -0.02139469  -1.73082798   1.71781765
   1    -0.33888660  -2.26706942   2.60519747
   6    -4.37644828  -1.22457326   2.00854241
   1    -4.88404919  -0.27076824   2.23057486
   1    -5.13385356  -2.01467288   2.15199522
   6    -3.87554824  -1.25370351   0.56043614
   1    -3.29060673  -2.17164265   0.39691401
   1    -4.78307483  -1.43682701  -0.06771028
  13    -3.53122024   0.07780917  -0.97796257
   6    -4.74600755   1.67242081  -0.99900005
   1    -4.72786481   2.20199415  -0.03127727
   1    -4.36824512   2.39831874  -1.74157088
   6    -6.20511535   1.30918689  -1.34899719
   1    -6.64653122   0.63364547  -0.59944154
   1    -6.27393664   0.79449497  -2.31986704
   1    -6.85999257   2.19410012  -1.40578650
   6    -3.35307072  -0.96891871  -2.67689294
   1    -2.62661172  -1.78853698  -2.53464988
   1    -4.31505010  -1.47310765  -2.88116668
   6    -2.95099729  -0.12939082  -3.90530601
   1    -1.98051999   0.37072312  -3.75661440
   1    -3.68499555   0.66556588  -4.10910372
   1    -2.86578925  -0.73147929  -4.82486209
   6    -2.30554509  -0.23057338   3.04806210
   6    -3.24591254  -1.44638124   3.02765011
   1    -1.53941272  -0.35623186   3.83314200
   1    -2.90724705   0.63903801   3.35949188
   1    -2.69348746  -2.34603881   2.70101610
   6    -3.78368748  -1.76521878   4.41848978
   6    -4.61077617  -0.86597668   5.11280484
   6    -3.45766604  -2.97609036   5.04788385
   6    -5.09261326  -1.16767234   6.38781827
   6    -3.93286459  -3.28199657   6.32681119
   6    -4.75413934  -2.37741964   7.00318632
   1    -4.88227809   0.08481959   4.65037756
   1    -2.82007743  -3.69285880   4.52419735
   1    -5.73653860  -0.45494075   6.90567167
   1    -3.66177482  -4.23024036   6.79367795
   1    -5.12862959  -2.61140134   8.00030150
61
31b_R=Bu, PBE
  40    -1.22737619   0.37830283   0.96600675
   6    -2.23447797   2.67195458   1.56208063
   1    -3.28558667   2.73170940   1.82882232
   6    -1.69723712   2.81309600   0.25617955
   1    -2.26595548   3.00578136  -0.64677627
   6    -1.15433259   2.46522961   2.46142849
   1    -1.23271210   2.35199926   3.53494374
   6    -0.29157683   2.64294651   0.33823703
   1     0.40224165   2.68698689  -0.49570153
   6     0.04461432   2.43820685   1.70965110
   1     1.04498003   2.30962258   2.11197610
   1    -1.95057919   0.59683835  -0.82278252
   6     1.16079677  -0.21923606   0.35833420
   1     1.89738793   0.57554836   0.29861528
   6     0.35785905  -0.69071372  -0.70912486
   1     0.35857560  -0.32071252  -1.72948391
   6     0.83662123  -0.96990001   1.52195506
   1     1.28125836  -0.84827687   2.50464678
   6    -0.44900900  -1.75220200  -0.20987969
   1    -1.17349596  -2.31609958  -0.78851789
   6    -0.15149764  -1.92654449   1.16442679
   1    -0.60459499  -2.65244828   1.83149502
   6    -4.29252920  -1.06513824   2.03412354
   1    -4.68752254  -0.05220623   2.22158464
   1    -5.14004533  -1.75625145   2.18767246
   6    -3.74895712  -1.20393113   0.60732346
   1    -3.10486162  -2.09544803   0.55266599
   1    -4.60937226  -1.51725342  -0.03698175
  13    -3.57262900   0.05699696  -1.01986245
   6    -4.85364972   1.59749856  -1.02121629
   1    -4.84354476   2.12953489  -0.05514635
   1    -4.52181545   2.33915798  -1.77008384
   6    -6.30106500   1.17086547  -1.34785414
   1    -6.70057568   0.47665604  -0.59181129
   1    -6.36369456   0.65421579  -2.31797292
   1    -6.99424064   2.02676353  -1.39287904
   6    -3.49314062  -1.03709041  -2.69747734
   1    -2.79769092  -1.88600791  -2.57589038
   1    -4.48414997  -1.50167213  -2.85205142
   6    -3.11032598  -0.23692673  -3.95840505
   1    -2.11300981   0.22110278  -3.86213833
   1    -3.81749855   0.58610673  -4.14534073
   1    -3.09304203  -0.85791239  -4.86906884
   6    -2.08506299  -0.34677236   3.13876374
   6    -3.20855921  -1.38961435   3.05474141
   1    -2.57932509   0.57866119   3.48414556
   1    -2.79837253  -2.38976390   2.81861778
   1    -3.67080387  -1.49322196   4.05744018
   6    -1.11077542  -0.79054016   4.25014225
   1    -1.71555284  -1.18600010   5.09262911
   1    -0.51741482  -1.65806062   3.90922367
   6    -0.15455715   0.24796088   4.84829384
   1     0.48760486   0.68550587   4.06569874
   1    -0.74024946   1.08502312   5.26831863
   6     0.73690735  -0.32734100   5.95588326
   1     1.32497579  -1.16759150   5.54877287
   1     0.09853296  -0.75950585   6.74430073
   6     1.68170481   0.70864744   6.57161657
   1     1.11904213   1.54292160   7.01671322
   1     2.35719324   1.13229353   5.81289289
   1     2.30461209   0.26748597   7.36247201
59
31b_R=Ph, PBE
  40    -1.79835062  -0.43960385   1.22544443
   6    -1.92222923   1.81417784   2.45409618
   1    -2.88480913   2.18790998   2.78820735
   6    -1.32827917   2.08020501   1.19507080
   1    -1.75783355   2.68242273   0.40143585
   6    -1.04129216   0.98135130   3.19646776
   1    -1.21617423   0.59495632   4.19546780
   6    -0.07383843   1.41121795   1.15321856
   1     0.62035887   1.41724096   0.31781142
   6     0.10722125   0.74648829   2.39567408
   1     0.97703688   0.16756627   2.68916612
   1    -2.07694827   0.24678936  -0.54498068
   6     0.17986399  -1.80913683   0.49020196
   1     1.11522184  -1.29145589   0.30156281
   6    -0.82293919  -2.08728335  -0.47092107
   1    -0.80015043  -1.81184546  -1.52042720
   6    -0.25422949  -2.32880851   1.74540194
   1     0.29630073  -2.29881253   2.68083762
   6    -1.87344451  -2.78597006   0.18627975
   1    -2.78924541  -3.13232625  -0.28001781
   6    -1.52065411  -2.94346716   1.54933677
   1    -2.10559821  -3.43835615   2.31548005
   6    -5.56942507  -1.09558707   0.75834211
   1    -5.88832069  -0.09469293   1.09859091
   1    -6.50177443  -1.67557095   0.63430942
   6    -4.85260279  -0.99679717  -0.59147656
   1    -4.50180100  -1.99204587  -0.90917145
   1    -5.62484109  -0.74126264  -1.35318276
  13    -3.64182394   0.46293563  -1.33197718
   6    -4.23335574   2.33718449  -0.90852084
   1    -4.32966444   2.48819716   0.18101512
   1    -3.46293329   3.05484157  -1.24324022
   6    -5.57537758   2.69109844  -1.58544528
   1    -6.38948762   2.03410705  -1.24128125
   1    -5.51900965   2.58024577  -2.67953811
   1    -5.89330192   3.72707929  -1.38253807
   6    -3.12123802   0.07019221  -3.22860507
   1    -2.76968306  -0.97372307  -3.30854861
   1    -4.03977136   0.10579723  -3.84276030
   6    -2.07091466   1.02172679  -3.83229755
   1    -1.12336582   0.98837558  -3.27099911
   1    -2.41288773   2.06797600  -3.80818932
   1    -1.83259421   0.78567639  -4.88265069
   6    -4.77791714  -1.76770126   1.88992801
   6    -3.71972571  -0.86762021   2.57259660
   1    -4.35429036  -2.71317880   1.51090100
   1    -4.08044377   0.17713066   2.48563953
   1    -5.50236559  -2.07333953   2.66668036
   6    -3.55096138  -1.16912794   4.02584159
   6    -3.51942029  -0.14536990   4.99943676
   6    -3.47534236  -2.49503948   4.50825791
   6    -3.36648638  -0.42180694   6.35861036
   6    -3.32137622  -2.77580482   5.86749894
   6    -3.25247537  -1.74203235   6.80502098
   1    -3.64089697   0.89203410   4.68149460
   1    -3.56496020  -3.32820258   3.81014891
   1    -3.35343201   0.40061897   7.07595712
   1    -3.26551268  -3.81482396   6.19690465
   1    -3.13554607  -1.96141990   7.86638055
43
3, PBE
  40    -0.13027378   0.96212101   0.11096380
   6    -1.16812530   2.74792677   1.60877218
   1    -2.10127312   2.53073780   2.11949422
   6    -1.04187427   3.35152431   0.32914289
   1    -1.86056179   3.66577566  -0.30992116
   6     0.13962424   2.49966903   2.11350612
   1     0.38386449   2.07669234   3.08134036
   6     0.33890941   3.44872405   0.02316605
   1     0.76217496   3.86184497  -0.88742905
   6     1.07079766   2.92744014   1.13157375
   1     2.15199833   2.89507955   1.22399537
   1    -1.50177089   1.27964625  -1.25579657
   6     1.49152814   0.80950166  -1.82563091
   1     1.64964945   1.69074613  -2.43982471
   6     0.53962053  -0.21385479  -2.07001155
   1    -0.16479580  -0.24343173  -2.89487547
   6     2.21818218   0.45826062  -0.64994301
   1     3.04220011   1.01734596  -0.21754000
   6     0.65704220  -1.18063339  -1.03741397
   1     0.05683831  -2.08009549  -0.93861933
   6     1.70332782  -0.77215281  -0.16308658
   1     2.05829272  -1.31129644   0.70817281
   6    -0.63215048  -0.46592715   1.84272134
   1    -0.71293075  -0.02687108   2.83888879
   1    -0.07583111  -1.40478296   1.87570573
   6    -1.91156127  -0.51561585   1.06714901
   1    -2.13525327  -1.52860756   0.69776341
   1    -2.76744813  -0.14942918   1.65599589
  13    -2.83878518   0.29557330  -0.70761788
   6    -4.38393643   1.48521283  -0.25970843
   1    -4.11236486   2.19408710   0.54110756
   1    -4.58765790   2.11473897  -1.14500429
   6    -5.67496290   0.73668199   0.13215100
   1    -5.53698408   0.13119870   1.04207340
   1    -5.99891321   0.04493871  -0.66046521
   1    -6.51728685   1.42026742   0.32753804
   6    -3.19377960  -1.15650850  -2.03679962
   1    -2.28225308  -1.75161818  -2.21730520
   1    -3.91482636  -1.86382681  -1.58817017
   6    -3.75644730  -0.64941319  -3.38028451
   1    -3.05418696   0.03258299  -3.88564919
   1    -4.69320942  -0.08808024  -3.24070600
   1    -3.97419484  -1.46775497  -4.08592718
27
5, PBE
  40     0.69051931   1.86164053  -0.18084853
   6    -0.16896249   3.88497688   1.19989902
   1    -1.01860164   3.74839885   1.86171976
   6    -0.23626757   4.24666622  -0.16856513
   1    -1.14391689   4.46053481  -0.72612449
   6     1.18931046   3.67933496   1.54560977
   1     1.55825710   3.38625289   2.52471445
   6     1.09250237   4.25586278  -0.68639163
   1     1.38534258   4.52890561  -1.69603309
   6     1.97979081   3.90278610   0.37924333
   1     3.06374619   3.86304708   0.32164193
   6     2.70062817   0.91504690  -1.28028109
   1     3.66686532   1.36064477  -1.06204140
   6     1.80809709   1.30965294  -2.32665823
   1     1.97624984   2.11065891  -3.04066844
   6     2.12177058  -0.20752401  -0.61681942
   1     2.54270737  -0.73998697   0.23171275
   6     0.68706083   0.42921312  -2.29904544
   1    -0.17542462   0.46610626  -2.95874366
   6     0.88345591  -0.49500022  -1.24223919
   1     0.18561949  -1.26938392  -0.93926753
   6    -1.42009020   1.06577001   0.33741733
   1    -2.16983245   1.83334894   0.54367350
   1    -1.79759138   0.28056569  -0.32190101
   6    -0.50298513   0.68698875   1.41298924
   1    -0.60619320   1.18523140   2.38012315
   1    -0.23138810  -0.36687579   1.51311949
67
6, PBE
  40    -2.04763590   1.12928921  -0.83132336
   6    -2.86556711   3.23936411   0.30694217
   1    -3.59462065   3.13399615   1.10495295
   6    -3.16458163   3.40703039  -1.07482614
   1    -4.15903178   3.43704631  -1.51001604
   6    -1.45576109   3.20600115   0.44944824
   1    -0.91180349   3.11117570   1.38392219
   6    -1.94056491   3.49182160  -1.78266592
   1    -1.83012017   3.60557559  -2.85610309
   6    -0.87899504   3.34658104  -0.84900205
   1     0.18111274   3.38188503  -1.08241549
  17    -2.16117401   0.66804185  -3.29645386
   6     0.20068014   0.40950295   0.02858849
   1     1.00531334   1.13734429   0.06546576
   6    -0.08307331  -0.46125953  -1.05279418
   1     0.43624625  -0.48552996  -2.00610907
   6    -0.74073447   0.14052990   1.06880120
   1    -0.78042658   0.61893281   2.04256637
   6    -1.19827642  -1.26726444  -0.68861461
   1    -1.68119672  -2.00745338  -1.31981756
   6    -1.58890543  -0.90872676   0.62613654
   1    -2.41958931  -1.32944116   1.18304681
  17    -4.37521854   0.36764086  -0.29937970
  13    -0.62291698   1.18484492  -5.36569367
   6     1.17101858   0.60759667  -4.67871038
   1     1.78644077   0.41982427  -5.57890308
   1     1.07858212  -0.38728775  -4.20684325
   6    -1.59125660  -0.05242511  -6.59683993
   1    -1.52028015  -1.08650377  -6.21967010
   1    -2.66677193   0.19245859  -6.59887409
   6    -0.92377847   3.15417301  -5.56850527
   1    -0.52481877   3.69900738  -4.69397860
   1    -0.26083688   3.46586989  -6.39895817
   6    -1.04711726   0.00903130  -8.04080904
   1     0.01615718  -0.27412209  -8.08953326
   1    -1.58854296  -0.66555230  -8.72405660
   1    -1.12610193   1.02255548  -8.46494369
   6     1.92552621   1.57762977  -3.75280904
   1     2.91162099   1.19697619  -3.43789768
   1     2.09622860   2.54740052  -4.24364475
   1     1.35474286   1.79231487  -2.83385776
   6    -2.36228025   3.61070384  -5.87480549
   1    -2.74370663   3.13978487  -6.79299172
   1    -3.06236180   3.32833115  -5.07226728
   1    -2.44535712   4.70136780  -6.01187406
  13    -5.93276804   0.39166029   1.83569357
   6    -6.60664129   2.27349269   1.74115718
   1    -7.20190138   2.41723906   2.66391742
   1    -5.77445845   2.99264163   1.84464263
   6    -7.46906145   2.63909542   0.51909267
   1    -8.34472735   1.97821096   0.43523911
   1    -6.90744807   2.53091819  -0.42195253
   1    -7.84673369   3.67388180   0.55744894
   6    -7.12346240  -1.07498588   1.19158107
   1    -8.02697879  -1.03749777   1.83004013
   1    -7.48639910  -0.82813416   0.17911811
   6    -6.54493276  -2.50168461   1.20890758
   1    -6.22570211  -2.79702024   2.22015929
   1    -5.66132859  -2.58738638   0.55734603
   1    -7.27059150  -3.25694549   0.86557701
   6    -4.61724101  -0.04998170   3.28360574
   1    -5.23469358  -0.38091863   4.14063798
   1    -4.04207522  -0.94985553   3.00294833
   6    -3.66627679   1.06342413   3.75449952
   1    -4.22216763   1.94386883   4.11059287
   1    -3.01587580   1.41538220   2.93674367
   1    -3.00308965   0.74661806   4.57702196
67
7, PBE
  40    -1.73006645   0.67457889  -0.62847721
   6    -1.79279235   3.12939614   0.08375286
   1    -2.55203023   3.77218531  -0.35147053
   6    -0.50078707   2.89358209  -0.45758761
   1    -0.11182351   3.32128639  -1.37718446
   6    -1.91784606   2.36711396   1.27466373
   1    -2.77604654   2.34941434   1.93838457
   6     0.17021659   1.97614912   0.38980387
   1     1.18357586   1.61064547   0.25730238
   6    -0.71000310   1.64392128   1.46149460
   1    -0.48545324   0.98708523   2.29613816
  17    -2.30948971   1.48810442  -2.94484375
   6     0.13870897  -0.97939026  -0.89307583
   1     1.16024058  -0.61583963  -0.94700951
   6    -0.71569159  -1.21633453  -2.00150018
   1    -0.48012854  -1.00725724  -3.04057379
   6    -0.56558761  -1.35813127   0.28925982
   1    -0.17435807  -1.33407000   1.30154793
   6    -1.94772856  -1.71519418  -1.50706998
   1    -2.81674422  -1.96546323  -2.10974699
   6    -1.85303415  -1.81572137  -0.09136359
   1    -2.62738287  -2.17514445   0.58304564
  17    -4.62655625  -2.50356457   2.21775686
  13    -0.93092245   2.56318813  -4.88786850
   6     0.69627935   1.39045400  -4.89210950
   1     1.20255464   1.58619488  -5.85636779
   1     0.38195437   0.33367029  -4.95969395
   6    -2.31275649   2.24424075  -6.29483279
   1    -2.48401978   1.16039853  -6.40920376
   1    -3.27820746   2.66653459  -5.96784958
   6    -0.71032252   4.43463401  -4.20716260
   1    -0.05277941   4.45936766  -3.31996311
   1    -0.12499536   4.96009296  -4.98680485
   6    -1.92300049   2.85207005  -7.65972120
   1    -0.98404577   2.42387824  -8.04458498
   1    -2.69125854   2.68359101  -8.43217259
   1    -1.77197802   3.94114291  -7.59269685
   6     1.70998598   1.57408258  -3.74967730
   1     2.58756683   0.91197959  -3.83995512
   1     2.08897245   2.60660704  -3.71079877
   1     1.25461475   1.36976720  -2.76638938
   6    -2.00137353   5.22577262  -3.92843787
   1    -2.64365560   5.27249166  -4.82073622
   1    -2.60390055   4.75297022  -3.13695740
   1    -1.80741067   6.26456867  -3.61425337
  13    -5.84293434  -0.93937490   1.28100350
   6    -6.82465181  -1.55599173  -0.33065658
   1    -7.02611616  -0.70893725  -1.00774930
   1    -6.17959854  -2.25085646  -0.89416369
   6    -8.15089575  -2.26132960   0.02723437
   1    -8.83898944  -1.58823608   0.56101498
   1    -7.98413810  -3.13427168   0.67615378
   1    -8.68135639  -2.62034432  -0.86855985
   6    -6.54093122   0.36571112   2.60390403
   1    -7.02158746   1.20912097   2.08076731
   1    -7.37080845  -0.17028289   3.10178049
   6    -5.56598110   0.88384859   3.67514570
   1    -4.75331605   1.48106420   3.23116013
   1    -5.09203540   0.05540420   4.22117992
   1    -6.06519097   1.52686486   4.41651069
   6    -3.95344559   0.41152797   0.13760088
   1    -4.25322679  -0.48006967  -0.43912940
   1    -3.84957364   0.17674302   1.21335847
   6    -4.82188969   1.63999757  -0.17340175
   1    -4.56400344   2.08598405  -1.14499706
   1    -4.70565850   2.42070291   0.58908250
   1    -5.89845391   1.40576170  -0.22434761
29
8, PBE
  40    -0.29980292   0.36344735  -0.20314601
   6    -1.20371439   2.64622264   0.50933709
   1    -2.15776571   2.69613961   1.02283652
   6    -1.00139236   2.73166487  -0.89431368
   1    -1.77687919   2.81753913  -1.64926556
   6     0.06570964   2.49145870   1.12425470
   1     0.25187015   2.41903798   2.19110898
   6     0.39107314   2.64076472  -1.14655442
   1     0.85966853   2.63893959  -2.12574485
   6     1.05469179   2.48198834   0.09691663
   1     2.12762833   2.39921151   0.24119597
  17    -0.37939588  -0.25753310  -2.57981799
   6     1.78538598  -0.62601527   0.84486352
   1     2.70970822  -0.05856216   0.79502253
   6     1.35202377  -1.59596770  -0.09605711
   1     1.85319801  -1.85491344  -1.02341135
   6     0.81267165  -0.56174313   1.88593740
   1     0.86393820   0.06561406   2.77016212
   6     0.10916413  -2.11418418   0.34738761
   1    -0.49881584  -2.84152953  -0.18251347
   6    -0.22145098  -1.48147225   1.57590263
   1    -1.11359784  -1.66161348   2.16660990
   6    -2.52465500  -0.07704146   0.29644208
   1    -2.57536880  -1.16840759   0.13756723
   1    -2.74809603   0.08133790   1.36470761
   6    -3.58531698   0.59916123  -0.58133671
   1    -3.35588869   0.49483766  -1.65216462
   1    -3.68593641   1.67412502  -0.37141157
   1    -4.58243882   0.15292327  -0.42227714
51
9', PBE
  40    -1.32460063  -0.41069944   0.07157099
   6    -0.78612773  -1.55556646   2.27397353
   1     0.26217456  -1.67826469   2.52573978
   6    -1.59788175  -2.45526208   1.52236931
   1    -1.29017200  -3.41974915   1.12736087
   6    -1.58059265  -0.43670931   2.62322156
   1    -1.23288128   0.42807001   3.17742053
   6    -2.89329167  -1.88512308   1.41665035
   1    -3.75083721  -2.33374495   0.92606393
   6    -2.87807422  -0.62949631   2.08132083
   1    -3.71657382   0.05499489   2.16835721
   6    -1.45228457   0.19150543  -2.41649879
   1    -0.61944445   0.72444308  -2.86628690
   6    -2.58487246   0.78399795  -1.79907446
   1    -2.78108898   1.84608970  -1.70833001
   6    -1.60613076  -1.22072886  -2.35223989
   1    -0.91360927  -1.95665641  -2.74822177
   6    -3.41913579  -0.25948749  -1.32176518
   1    -4.36470041  -0.13263720  -0.80250992
   6    -2.81304822  -1.50268367  -1.67182585
   1    -3.21187188  -2.49240537  -1.47408794
  17     1.69761119   0.82395052   2.33614118
   6    -1.35014252   1.82044005   0.62340609
  13     2.15835885   0.38022059   0.19630491
   6     1.02472060  -1.37857995  -0.44572681
   6     1.65284077  -1.59705908  -1.84278993
   1     0.09323862  -2.00307915  -0.43356671
   1     1.60477130  -1.95465824   0.29964944
   1     2.73109197  -1.38865708  -1.81933520
   1     1.53829457  -2.63598071  -2.19194956
   1     1.22484588  -0.93413236  -2.60628668
   6     4.03111088  -0.34509301   0.22405634
   6     4.28785737  -1.69478939   0.91219499
   1     4.46247619  -0.34823427  -0.79236771
   1     4.58579003   0.44304059   0.76629280
   1     3.81669753  -2.53068367   0.36826368
   1     5.36065201  -1.93757527   0.98592362
   1     3.88363078  -1.70454626   1.93626723
   6     1.87940997   1.95101371  -1.02520138
   6     2.19554392   3.31600053  -0.38377782
   1     0.86910475   1.98171018  -1.46519267
   1     2.56104638   1.78255238  -1.87934588
   1     3.21564604   3.34171347   0.02843999
   1     2.11349662   4.14910665  -1.10141038
   1     1.51540990   3.53243779   0.45333028
   6    -2.54170213   2.62094167   1.14523188
   1    -0.53659709   1.82233141   1.37033152
   1    -0.94136749   2.30255098  -0.27946242
   1    -2.88749525   2.25356334   2.12257251
   1    -2.28569776   3.68474453   1.28293614
   1    -3.40559870   2.58686340   0.46186236
51
9'', PBE
  40     1.24340430   0.14393428  -0.32522428
   6     0.85022229   2.59514166   0.33861012
   1     0.33021750   2.83072791   1.26280029
   6     0.24269968   2.41920068  -0.93467981
   1    -0.81771755   2.46679409  -1.15749678
   6     2.25227144   2.43833861   0.18586233
   1     2.99474061   2.53692976   0.96923217
   6     1.26480743   2.13333312  -1.87021173
   1     1.11686222   1.95051127  -2.92953769
   6     2.51159080   2.13943857  -1.17656836
   1     3.49150205   1.97254403  -1.61427282
   6     1.60860905  -2.38482173  -0.75782109
   1     1.56231592  -3.09311787   0.06365043
   6     2.78034332  -1.72188672  -1.20934076
   1     3.77782245  -1.84510408  -0.80333878
   6     0.52282386  -1.97187568  -1.56762607
   1    -0.51237693  -2.28499449  -1.47442463
   6     2.41922669  -0.90250927  -2.30899723
   1     3.09513100  -0.28389392  -2.89159997
   6     1.01984049  -1.04470583  -2.52459054
   1     0.42209676  -0.55174501  -3.28319402
  17    -2.08372359   0.24050807  -2.18697398
   6     2.82107694  -0.17471515   1.37538565
  13    -2.35616988   0.11222838   0.02202182
   6    -0.55833180  -0.24574595   1.34624327
   6    -0.49551190  -1.63349911   2.01419157
   1     0.32493690   0.34706035   1.70209367
   1    -1.31037659   0.35225674   1.90242480
   1    -1.42300205  -2.19253242   1.84417505
   1     0.33127708  -2.24905518   1.64077217
   1    -0.35581597  -1.54256741   3.10319847
   6    -3.50430521  -1.48060867   0.39998188
   6    -3.22746681  -2.80642903  -0.32837612
   1    -3.57752176  -1.64823201   1.48913013
   1    -4.50904019  -1.12012163   0.10786200
   1    -2.27493662  -3.26086932  -0.01154478
   1    -4.01143048  -3.55950676  -0.14665448
   1    -3.16864380  -2.65643186  -1.41679554
   6    -3.03593364   1.86590171   0.71791728
   6    -4.21742518   2.45466691  -0.07800398
   1    -2.23448508   2.62146269   0.79296703
   1    -3.35835029   1.68907078   1.76203915
   1    -5.07025295   1.75942824  -0.10755003
   1    -4.58620978   3.40053571   0.35105835
   1    -3.93852666   2.65373630  -1.12340029
   6     4.33527582   0.02882414   1.25921665
   1     2.45059606   0.46279258   2.19862759
   1     2.61876071  -1.21588775   1.68446187
   1     4.59707189   1.06519717   0.99733669
   1     4.85138138  -0.19823570   2.20691809
   1     4.79065005  -0.61147126   0.49004524
22
AlEt3, PBE
  13    -0.92073983   0.27333405  -1.37100379
   6     0.02932741   1.33674354   0.01499321
   1    -0.74006883   1.78117156   0.67343122
   1     0.56196036   0.62338536   0.67087229
   6     0.99886313   2.43047719  -0.47051506
   1     0.48477251   3.18511722  -1.08427765
   1     1.80444873   2.01265577  -1.09255503
   1     1.47921822   2.96541366   0.36418021
   6    -2.16755114  -1.17817257  -0.82920787
   1    -3.15226379  -0.94916827  -1.27755354
   1    -1.84617003  -2.10063844  -1.34725191
   6    -2.32690153  -1.44912810   0.67843258
   1    -2.68747899  -0.55919144   1.21548533
   1    -1.37078473  -1.73306941   1.14298096
   1    -3.04056448  -2.26257257   0.88500080
   6    -0.62440401   0.66223392  -3.29856947
   1    -0.84307077   1.73467540  -3.45636732
   1     0.46240910   0.58127417  -3.48668012
   6    -1.39945264  -0.18948860  -4.32111383
   1    -2.48740758  -0.09417336  -4.18787646
   1    -1.16160388  -1.25904477  -4.22138699
   1    -1.17452166   0.09599838  -5.36107100
6
C2H4, PBE
   6    -1.05102828  -0.00000000  -1.32163659
   6    -1.05102828  -0.00000000   0.01215874
   1    -1.05102828   0.92823925  -1.89477833
   1    -1.05102829  -0.92823925  -1.89477833
   1    -1.05102829   0.92823924   0.58530046
   1    -1.05102828  -0.92823924   0.58530046
8
C2H6, PBE
   1    -1.11153712   4.69675740  -3.97579250
   1    -1.99809644   3.16119263  -3.97580236
   1    -2.88464054   4.69674857  -3.97580502
   6    -1.99808266   4.18489947  -4.37625596
   1    -2.88464054   3.67304878  -6.30744089
   1    -1.11153712   3.67303996  -6.30745341
   1    -1.99809644   5.20860472  -6.30744355
   6    -1.99808266   4.18489789  -5.90698995
9
C3H6, PBE
   6    -0.32183986   0.01665749  -0.75073170
   6    -0.49525366  -0.07673926   0.57149044
   1    -0.38659237   0.97314842  -1.26918162
   1    -0.10422308  -0.86331430  -1.35976491
   1    -0.71441438   0.83338214   1.13989604
   6    -0.42370975  -1.34838544   1.36302924
   1    -1.37198824  -1.54152018   1.88906575
   1    -0.20291816  -2.21055919   0.71930094
   1     0.35651706  -1.28835845   2.13841058
23
Cp2ZrCl2, PBE
   6     2.55026385  -0.24024940  -0.79717984
   6     2.09412962  -1.19835998   0.15174055
   6     1.55055488  -0.49743171   1.25555049
   6     1.66393222   0.90106426   0.98762007
   6     2.30317332   1.05094163  -0.27092819
  40     0.00037410  -0.00207288  -0.68497892
   6    -1.54760581   0.48723110   1.25910532
   6    -2.08422965   1.20205295   0.16049660
   6    -2.54719186   0.25550407  -0.79713188
   6    -2.31089559  -1.04170799  -0.28159491
   6    -1.67221791  -0.90742009   0.97941937
  17    -0.02400665   1.87429493  -2.26772550
  17     0.02907649  -1.89336688  -2.25059556
   1     2.97484648  -0.46346947  -1.77096283
   1     2.12273481  -2.27621773   0.02807170
   1     1.12809229  -0.94356710   2.15058323
   1     1.34871497   1.70588655   1.64492068
   1     2.50826607   1.99117322  -0.77074169
   1    -1.12663636   0.92295390   2.15990446
   1    -2.10426523   2.28131084   0.04668369
   1    -2.97002043   0.49003309  -1.76897085
   1    -2.52341353  -1.97560356  -0.79007788
   1    -1.36367609  -1.72297976   1.62679189
16
Et2AlCl, PBE
  17    -1.72783882   1.45657985  -0.23027541
  13    -3.39466131   0.38570435  -1.04852853
   6    -5.20681938   1.04994963  -0.63705795
   1    -5.70234484   1.23506472  -1.60780063
   1    -5.76708622   0.20289877  -0.20105580
   6    -5.31965912   2.29032914   0.26648440
   1    -4.79945551   3.15544101  -0.16785772
   1    -4.86812861   2.11351885   1.25274161
   1    -6.36841215   2.58201482   0.43049784
   6    -2.96162317  -1.18175545  -2.16630327
   1    -2.29264824  -0.83096083  -2.97154573
   1    -2.33214413  -1.85387008  -1.55731139
   6    -4.16030081  -1.94946865  -2.75440337
   1    -4.79030887  -1.30497556  -3.38502739
   1    -4.80952156  -2.35788120  -1.96597054
   1    -3.83825728  -2.79702597  -3.37863568
16
Et2AlH, PBE
   1    -2.06921848   1.22967851  -0.39796992
  13    -3.31990822   0.42678464  -1.01922106
   6    -5.16670254   1.04186071  -0.64247411
   1    -5.66200193   1.21872418  -1.61517083
   1    -5.72101576   0.18784631  -0.21140251
   6    -5.31378867   2.28063265   0.26028731
   1    -4.80511583   3.15657340  -0.16864978
   1    -4.86841685   2.11351346   1.25212245
   1    -6.36753100   2.55971328   0.41833160
   6    -2.95121148  -1.15843521  -2.15075605
   1    -2.28164950  -0.82281883  -2.96448763
   1    -2.31946670  -1.84171383  -1.55340691
   6    -4.15816241  -1.91734225  -2.73150732
   1    -4.78207045  -1.26710611  -3.36254175
   1    -4.81098935  -2.30948792  -1.93761414
   1    -3.85355188  -2.77455294  -3.35236964
18
hexene, PBE
   6     0.85703006   0.10897239  -3.51713802
   6     1.26440330  -0.10352574  -2.26143020
   1     0.89967648   1.09785964  -3.97370728
   1     0.46620042  -0.70407116  -4.13291977
   1     1.64715377   0.74216991  -1.67838790
   6     1.23076560  -1.42571373  -1.55075911
   1     0.86577999  -2.20564449  -2.23838719
   1     2.25916777  -1.70980742  -1.26293547
   6     0.36073916  -1.40276720  -0.28057278
   1    -0.67271489  -1.13602761  -0.55740988
   1     0.71585770  -0.60129083   0.38998791
   6     0.36190611  -2.73498977   0.47656921
   1     0.00865526  -3.53438380  -0.19618974
   1     1.39853935  -2.99816358   0.74642179
   6    -0.50573017  -2.70692450   1.73805036
   1    -1.55308049  -2.47585594   1.49302337
   1    -0.15329787  -1.94047814   2.44436800
   1    -0.48967237  -3.67455667   2.25908752
16
styrene, PBE
   6    -1.38181953   0.64311050  -2.56151239
   6    -0.31744358  -0.07280994  -2.16320277
   1    -1.25276889   1.58804338  -3.08723541
   1    -2.40796421   0.32064820  -2.38210721
   1     0.68002785   0.32126593  -2.38245089
   6    -0.32140926  -1.35777211  -1.44830099
   6    -1.50226530  -2.02977708  -1.07442419
   6     0.91117524  -1.95252204  -1.11740582
   6    -1.44713741  -3.24578489  -0.39788587
   6     0.96695560  -3.17126268  -0.43934706
   6    -0.21291977  -3.82420884  -0.07607382
   1    -2.47303683  -1.59580583  -1.31586851
   1     1.83596611  -1.44519264  -1.39966369
   1    -2.37322839  -3.74957463  -0.11759732
   1     1.93427858  -3.61164021  -0.19433854
   1    -0.17464102  -4.77646537   0.45372379
35
TS''(11-12), PBE, ν = 68.37i cm^-1
  40    -0.35011642   0.61023039   0.26899754
   6    -1.27275051   1.90123729   2.26192241
   1    -2.20433462   1.58431671   2.71663276
   6    -1.12712129   2.84724735   1.21077199
   1    -1.93250671   3.37513892   0.70757615
   6     0.02375965   1.44466006   2.61591737
   1     0.24945722   0.71903070   3.39089144
   6     0.26003425   2.99722091   0.93606058
   1     0.69703505   3.65576918   0.19381812
   6     0.97182245   2.12985153   1.79922623
   1     2.05118481   2.02434465   1.84648961
   6     1.85235616  -0.61308122   0.28702690
   1     2.74977929  -0.06695809   0.56085140
   6     1.35543273  -0.78550367  -1.02956077
   1     1.78463329  -0.36807000  -1.93409713
   6     0.98832046  -1.31403572   1.17948118
   1     1.10520366  -1.38899305   2.25589991
   6     0.18352457  -1.58215846  -0.95178760
   1    -0.42705263  -1.89121009  -1.79406897
   6    -0.04289584  -1.91771757   0.41299139
   1    -0.84534907  -2.53678978   0.79744527
   6    -2.71148927   0.03913557  -1.81395381
   1    -2.59675227  -0.97080940  -2.20800986
   1    -2.39793382   0.85744727  -2.45558558
   6    -0.04913023   1.77881558  -1.80827595
   1     1.01652653   2.06944677  -1.78813370
   1    -0.12993250   1.03503147  -2.61786181
   6    -0.88733560   3.01095800  -2.17769308
   1    -0.69297583   3.86335217  -1.50969671
   1    -1.97381090   2.82681418  -2.12744983
   1    -0.68208775   3.36635364  -3.20317501
   6    -3.27520475   0.25024560  -0.60878102
   1    -3.67096393  -0.56422763  -0.00816410
   1    -1.81839721  -0.21340793   1.05147296
   1    -3.46373665   1.25929054  -0.23620985
35
TS'(11-12), PBE, ν = 107.73i cm^-1
  40     0.24706454   0.90415166   0.17485547
   6    -1.54280053   2.70695344  -0.09181150
   1    -2.43165240   2.47157408  -0.66553815
   6    -0.35039116   3.29182903  -0.60137609
   1    -0.16361596   3.56589260  -1.63480780
   6    -1.36808747   2.49334590   1.29882760
   1    -2.10087381   2.06258740   1.97570649
   6     0.54729314   3.45956772   0.48261929
   1     1.54124486   3.89169292   0.42083073
   6    -0.06481792   2.95029683   1.65624588
   1     0.37021872   2.93743986   2.65153833
   1     1.21061869   0.84615253  -1.44979538
   6     1.40664682  -0.49559290   1.94986546
   1     2.26139802  -0.08193132   2.47372185
   6     1.43925601  -1.27466555   0.75163197
   1     2.32308923  -1.54226531   0.18088907
   6     0.05772654  -0.40165772   2.37343681
   1    -0.29739773   0.12505683   3.25459421
   6     0.10884089  -1.65694684   0.45034385
   1    -0.20550976  -2.24620140  -0.40413344
   6    -0.74666729  -1.10748675   1.44085767
   1    -1.82739359  -1.20632200   1.47694804
   6    -1.21272554   0.16493948  -1.53798462
   1    -1.25920561   1.00384248  -2.24876704
   1    -0.65688486  -0.62809268  -2.06009875
   6    -2.62996697  -0.33283511  -1.22392846
   1    -3.21051459   0.37220135  -0.60595125
   1    -2.62002796  -1.29080310  -0.68181600
   1    -3.21829612  -0.50346299  -2.14281647
   6     3.22854539   1.70388862  -0.68057073
   6     3.42487536   1.69840756   0.65172362
   1     2.85668473   2.57961809  -1.20913906
   1     3.52284139   0.86412562  -1.30621391
   1     3.19789516   2.56131557   1.27721938
   1     3.86996158   0.83869004   1.15074467
35
TS(11-5), PBE, ν = 1045.98i cm^-1
  40    -0.13432262   0.96774664  -0.17435875
   6    -1.39625550   2.52370717   1.44798389
   1    -2.48016710   2.56174660   1.40301503
   6    -0.51057703   3.35034438   0.71608483
   1    -0.79994332   4.12694231   0.01493815
   6    -0.62276448   1.62253026   2.22681010
   1    -1.00783020   0.86397525   2.90176795
   6     0.82294619   2.97798342   1.04615216
   1     1.72902493   3.43223934   0.65958342
   6     0.75105456   1.91691070   1.98816497
   1     1.59652225   1.42518886   2.45889231
   6     1.72336038  -0.68750492   0.33792781
   1     2.48405407  -0.41092315   1.06144237
   6     1.78442530  -0.44979256  -1.05848091
   1     2.59512613   0.03946462  -1.58641654
   6     0.50487630  -1.37294451   0.62234046
   1     0.16894757  -1.70205820   1.60161664
   6     0.60100496  -0.98886802  -1.64153909
   1     0.34182488  -0.96786054  -2.69591886
   6    -0.17411172  -1.57122257  -0.60525272
   1    -1.13045785  -2.06920225  -0.72825187
   6    -2.66091111   0.34393585  -0.54508310
   1    -2.72375029  -0.39338689  -1.36155866
   1    -3.40706839   1.11950218  -0.79851595
   6     0.58368802   2.23409348  -2.00073337
   1     0.88834189   3.25837645  -1.77782640
   1     1.28087366   1.73654168  -2.67735160
   6    -0.84497900   1.99318300  -2.22878141
   1    -1.51119863   2.86198543  -2.18225177
   1    -1.72645224   1.15970618  -1.21431839
   1    -1.10907576   1.34721456  -3.07387407
   6    -3.11985055  -0.32111791   0.76501298
   1    -4.12961097  -0.75144538   0.64470704
   1    -2.45327309  -1.13614080   1.07773488
   1    -3.17627891   0.39212521   1.59730690
51
TS''(1-2), PBE, ν = 1089.43i cm^-1
  40    -0.42947528   0.45254847  -0.32158070
   6    -1.91896720   2.36604707   0.46225708
   1    -2.99293917   2.23697412   0.37461165
   6    -1.07499113   2.92268335  -0.52315587
   1    -1.37655617   3.28045040  -1.50233350
   6    -1.11119198   1.98212605   1.57330918
   1    -1.46059263   1.54148730   2.50075632
   6     0.25781234   2.91634708  -0.01575890
   1     1.13560695   3.26873643  -0.54520298
   6     0.23074574   2.35273383   1.27913173
   1     1.08799679   2.21454385   1.93126277
  17     1.01487645   1.18784237  -2.48809019
   6     1.76305867  -0.56122665   0.42082888
   1     2.63244584   0.08901335   0.44953868
   6     1.36054908  -1.36291436  -0.68125773
   1     1.84737057  -1.39445198  -1.64983589
   6     0.83604122  -0.78043836   1.48050240
   1     0.87994802  -0.34088693   2.47195491
   6     0.17290754  -2.04200953  -0.32541618
   1    -0.39331892  -2.71412896  -0.96283472
   6    -0.14864524  -1.68860166   1.01841931
   1    -0.98148082  -2.07200179   1.59706535
  13    -0.65892140   1.78366582  -4.15975616
   6    -0.05041859   0.73073838  -5.75310324
   1    -0.83974748   0.81560856  -6.52363405
   1    -0.03078877  -0.34049535  -5.48401137
   6    -2.21347059   0.93372497  -3.18663884
   1    -2.81806021   1.64695001  -2.60082074
   1    -2.90020346   0.56463586  -3.97270532
   6    -1.75670264  -0.25998940  -2.32742561
   1    -2.19345084  -0.24502617  -0.86468382
   1    -2.50157048  -1.07792530  -2.32376056
   1    -0.84200351  -0.73085072  -2.72197380
   6     1.30394127   1.13732129  -6.36297286
   1     1.57451247   0.53586997  -7.24713365
   1     1.30464705   2.19223456  -6.67869408
   1     2.12324792   1.02684478  -5.63528250
   6    -2.92065160  -0.64451197   0.20581586
   1    -3.79608811  -0.35569226  -0.40352195
   1    -2.77930757  -1.72197536   0.03982813
   6    -3.27007459  -0.38105590   1.67270847
   1    -3.55640847   0.66124789   1.85918523
   1    -2.45736011  -0.63400820   2.36631704
   1    -4.13876910  -0.99972040   1.95289264
   6    -0.53827841   3.78106776  -4.32768571
   1    -0.73944543   4.29698670  -3.37250771
   1     0.50163554   4.04782913  -4.58564236
   6    -1.49020871   4.33148549  -5.41125814
   1    -2.54473660   4.11866970  -5.17270710
   1    -1.29140588   3.87427203  -6.39334271
   1    -1.40516991   5.42315121  -5.54305295
51
TS'(1-2), PBE, ν = 1294.03i cm^-1
  40    -0.25839960   0.53147490  -0.32279320
   6     0.57285418   2.97097934  -0.16754873
   1    -0.08259758   3.76231426  -0.51528104
   6     1.50887152   2.26589755  -0.95731351
   1     1.70139561   2.41827561  -2.01475829
   6     0.60973349   2.43892628   1.14901157
   1    -0.00429559   2.76173194   1.98476309
   6     2.15186339   1.30087059  -0.12329942
   1     2.92680350   0.60692348  -0.43255301
   6     1.60892628   1.42607699   1.17789751
   1     1.90248158   0.84217128   2.04435743
  17     1.05856148  -0.68871870  -2.42226857
   6     0.11796884  -1.62899996   0.91207178
   1     1.13677320  -1.99928521   0.97661558
   6    -0.83401059  -1.97402777  -0.08326622
   1    -0.65119466  -2.62122829  -0.93489473
   6    -0.52017306  -0.73824414   1.82731762
   1    -0.08069040  -0.32215696   2.72763096
   6    -2.03355536  -1.27677173   0.19049200
   1    -2.94504329  -1.31588838  -0.39763042
   6    -1.84491467  -0.51144870   1.37630756
   1    -2.58635061   0.11528439   1.85902125
   6    -2.14901864   1.79537601  -0.55678497
   1    -3.07833277   1.34177963  -0.20199568
   1    -2.09437172   2.84161692  -0.24181659
   6    -1.83399977   1.48991849  -1.98352810
   1    -1.61806453   0.10521996  -2.72598083
   1    -1.21996051   2.25197164  -2.47971232
   1    -2.74509495   1.36031113  -2.58607847
  13    -0.22913572  -0.36695309  -4.28997975
   6    -0.11657439   1.50952024  -4.96061155
   1    -1.13466201   1.89477632  -5.14260311
   1     0.29991128   2.15574209  -4.17090655
   6     0.72671908   1.65815510  -6.24352678
   1     0.32505925   1.05115818  -7.06873573
   1     1.76636126   1.33223133  -6.08735397
   1     0.76537298   2.70072828  -6.59838081
   6     0.29173306  -1.82377281  -5.55355033
   1    -0.19311585  -1.64400253  -6.52935870
   1     1.36750217  -1.64930650  -5.74209497
   6     0.08588495  -3.28881406  -5.13423341
   1    -0.98233868  -3.53883048  -5.03210980
   1     0.56240437  -3.50494299  -4.16552564
   1     0.50469489  -3.99878862  -5.86553319
   6    -2.14885436  -0.97914068  -3.51184979
   1    -1.72956807  -1.99958334  -3.59747543
   1    -2.78750480  -1.05179439  -2.62032339
   6    -3.04548980  -0.63401354  -4.71557295
   1    -2.49862869  -0.64830882  -5.67146967
   1    -3.47490016   0.37238074  -4.60727203
   1    -3.88042833  -1.34385491  -4.81543292
51
TS''(13-11), PBE, ν = 53.44i cm^-1
  40    10.97677904   1.16102196  -1.86538466
   6    12.69892810   2.87809786  -1.09499011
   1    13.02082414   2.85946828  -0.05789762
   6    11.61272754   3.62773887  -1.61802388
   1    10.95820847   4.27923402  -1.04940118
   6    13.30069653   2.16930156  -2.17091305
   1    14.16607480   1.51709430  -2.10077310
   6    11.51852538   3.35972488  -3.00718609
   1    10.78728000   3.77826462  -3.69154294
   6    12.57031107   2.45698876  -3.34910538
   1    12.77896083   2.06963482  -4.34128846
   1     9.11717279   1.46159253  -2.47762974
   6    12.28583769  -0.98247660  -2.03217687
   1    13.13145003  -1.01851382  -2.71271359
   6    10.95247616  -1.35792311  -2.33843832
   1    10.59051610  -1.69456019  -3.30485688
   6    12.32200105  -0.58901930  -0.66008748
   1    13.20238348  -0.26898441  -0.10998034
   6    10.16068647  -1.17236707  -1.17655189
   1     9.09215618  -1.34928066  -1.10246961
   6    11.00981299  -0.70890490  -0.13518839
   1    10.70931233  -0.49434057   0.88405019
   6     9.73738681   1.94294082  -0.03547479
   1     9.18795654   2.80242340  -0.45283790
   1     8.97938462   1.16198260   0.13367949
   6    10.37391244   2.34721302   1.29854527
   1    11.01727985   3.23432428   1.19794506
   1    10.99883202   1.55073701   1.73336891
   1     9.61081735   2.59908894   2.05457317
  13     8.55354769   0.93770107  -4.03791765
   6     7.51971287   2.49097494  -4.78052781
   1     7.18979433   2.18737041  -5.79195956
   1     6.58603715   2.57380822  -4.19648538
   6     8.18969374   3.87252161  -4.86070335
   1     9.11483234   3.84500499  -5.45942532
   1     8.45913688   4.24587038  -3.85997953
   1     7.54104918   4.63686898  -5.32052842
   6     7.43953472  -0.70572806  -3.72028714
   1     6.99226524  -0.98566586  -4.69193830
   1     8.05983748  -1.57428326  -3.43784740
   6     6.30822201  -0.52506816  -2.68861427
   1     5.62727210   0.29027337  -2.97720126
   1     6.70061116  -0.26268665  -1.69280503
   1     5.69110207  -1.43091244  -2.56647839
   6    10.33398469   0.60914631  -5.02716235
   1    10.54573361   1.55656413  -5.55209536
   1    11.27816769   0.35520223  -4.51619246
   6    10.05333871  -0.50589337  -6.06074388
   1     9.16636312  -0.27734690  -6.67131240
   1     9.85454136  -1.47538650  -5.57868545
   1    10.89604751  -0.65378388  -6.75625761
51
TS'(13-11), PBE, ν = 28.84i cm^-1
  40    10.95017061   1.09152286  -1.33388773
   6    12.60708011   2.99221621  -1.09402297
   1    12.78349027   3.41189225  -0.10926811
   6    11.64140002   3.44159513  -2.03471871
   1    10.93689916   4.25381950  -1.88312636
   6    13.30112518   1.89694759  -1.67143173
   1    14.11403031   1.34448549  -1.21024388
   6    11.74271447   2.63143517  -3.19548884
   1    11.13640586   2.71732672  -4.09165226
   6    12.75909818   1.66502346  -2.96836013
   1    13.07476304   0.89926431  -3.67049907
   1     9.98423797   0.66849021  -2.95275788
   6    10.82597386  -1.43065188  -1.73948642
   1    10.49830431  -1.78633522  -2.71037175
   6     9.98415762  -1.16757170  -0.62024768
   1     8.90406378  -1.28507179  -0.59988723
   6    12.15572314  -1.12957633  -1.36332359
   1    13.03382541  -1.23020086  -1.99382457
   6    10.79929420  -0.72799666   0.45147439
   1    10.45533182  -0.45528622   1.44286373
   6    12.14162525  -0.67622567  -0.00918766
   1    13.00768470  -0.38849877   0.57983891
   6    10.20660388   2.14628566   0.64916178
   1     9.27450302   1.59415447   0.87542075
   1    10.92401478   1.83697884   1.42880672
   6     9.94127637   3.64943908   0.80160816
   1     9.20779998   4.02913594   0.07507910
   1    10.85446425   4.25150328   0.68211525
   1     9.54098908   3.88584830   1.80248194
  13     8.34101374   1.07414548  -3.48916782
   6     7.95204283   2.46383929  -2.06398914
   1     7.04658690   2.12400248  -1.53029660
   1     8.69840851   2.52236927  -1.24373113
   6     7.73743896   3.88742891  -2.61528027
   1     6.91786698   3.90838359  -3.34927774
   1     8.62783302   4.26494228  -3.14100724
   1     7.48730519   4.61965786  -1.82907206
   6     7.31349812  -0.65786718  -3.36768786
   1     6.80334987  -0.78487093  -4.33989613
   1     8.01024878  -1.51291348  -3.31045115
   6     6.26998362  -0.76737465  -2.23992937
   1     5.49964181   0.01415960  -2.32744567
   1     6.72020037  -0.64167260  -1.24175313
   1     5.74404162  -1.73677855  -2.23520289
   6     8.65927285   1.74603066  -5.35595459
   1     7.66400421   1.98900150  -5.77363893
   1     9.19973089   2.70903926  -5.35395246
   6     9.36728753   0.75295345  -6.29768706
   1     8.82624545  -0.20437576  -6.35448563
   1    10.38485756   0.51665509  -5.94667510
   1     9.46136954   1.13114596  -7.32929575
51
TS''(13-3), PBE, ν = 1062.42i cm^-1
  40    -0.43789949   1.01311153  -0.12391639
   6    -1.54519226   2.78690353   1.34965985
   1    -2.62793413   2.80045758   1.41318644
   6    -0.76028447   3.48836815   0.38918862
   1    -1.14830806   4.13814766  -0.38796859
   6    -0.66715414   2.06595249   2.19079512
   1    -0.96564798   1.43728621   3.02362892
   6     0.60235425   3.19666649   0.64488150
   1     1.45159706   3.58780526   0.09282000
   6     0.66629617   2.29889121   1.74657099
   1     1.57169930   1.90374921   2.19611992
   1    -1.67356227   1.80559185  -1.36527470
   6     1.16395018   1.40423744  -2.04553883
   1     1.33927825   2.42785062  -2.36275825
   6     0.16898502   0.53361728  -2.56780809
   1    -0.55306493   0.78131562  -3.33838133
   6     1.89803820   0.69131198  -1.05449039
   1     2.73868068   1.07232884  -0.48195113
   6     0.26977935  -0.70460098  -1.88543505
   1    -0.35548704  -1.57662065  -2.05009954
   6     1.34485319  -0.61011341  -0.95635217
   1     1.69418367  -1.40327612  -0.30359446
   6    -0.50168902  -1.08011203   1.54816778
   1    -0.37489774  -1.94187313   0.87679143
   1    -1.34982625  -1.34190770   2.20579168
  13    -3.46607241   1.98913412  -1.57467264
   6    -3.86476230   3.95380711  -1.39354346
   1    -3.65133622   4.32579286  -0.37670871
   1    -3.21145447   4.53357104  -2.07011026
   6    -5.34027186   4.25946907  -1.73407731
   1    -6.02929730   3.73221211  -1.05521469
   1    -5.59684448   3.93843520  -2.75584286
   1    -5.58104829   5.33343603  -1.66466970
   6    -3.66961440   1.25439412  -3.43827538
   1    -3.19994713   0.25690074  -3.50592780
   1    -4.74940551   1.06153927  -3.58239833
   6    -3.16135085   2.15214936  -4.58147871
   1    -2.08195833   2.35917375  -4.49345340
   1    -3.66183286   3.13268985  -4.57675109
   1    -3.32359518   1.71344215  -5.58056792
   6     0.73632896  -0.91406235   2.44000032
   1     0.58632250  -0.16643532   3.22848709
   1     0.95559067  -1.86881988   2.94662994
   1     1.63921360  -0.63079057   1.88285075
   6    -3.85281725   0.67660784  -0.10434452
   1    -3.96466748   1.14294289   0.88801718
   1    -4.78608412   0.10550221  -0.26592683
   6    -2.64260359  -0.27651212  -0.14026223
   1    -1.42550379  -0.40864041   0.82088607
   1    -2.44788004  -0.61910272  -1.17068351
   1    -2.84576596  -1.21443491   0.41463118
51
TS'(13-3), PBE, ν = 1170.66i cm^-1
  40    -0.27738755   0.86500774   0.32742783
   6    -1.10049809   3.02938898   1.41701448
   1    -1.88445400   2.96905250   2.16615774
   6    -1.29537125   3.21845572   0.02533802
   1    -2.25306026   3.32796796  -0.47266598
   6     0.30177725   2.94945571   1.66009808
   1     0.78038164   2.84242795   2.62692960
   6    -0.02452742   3.21942009  -0.60547116
   1     0.15988905   3.34196314  -1.66853459
   6     0.96418076   3.06632184   0.41110604
   1     2.03933685   3.07095039   0.26248425
   1    -1.83045521   0.83528820  -0.82890003
   6     0.92260002   0.10094893  -1.75824229
   1     0.83376591   0.71273872  -2.65084002
   6     0.08488960  -0.99202764  -1.41128810
   1    -0.76318693  -1.34734620  -1.98893371
   6     1.90771773   0.23392285  -0.73748781
   1     2.72139049   0.95162757  -0.72729773
   6     0.53552321  -1.51838830  -0.17372715
   1     0.09324950  -2.35122244   0.36391369
   6     1.66721227  -0.76525739   0.24478456
   1     2.25331420  -0.93422873   1.14146017
   6    -0.30868109   0.08392797   2.50355662
   1    -0.32075187   0.87654230   3.25392910
   1     0.41253539  -0.69683031   2.75344627
  13    -3.39803914   0.19993469  -0.77335171
   6    -4.62983661   1.35349134   0.29601050
   1    -4.17660118   1.55643914   1.28075511
   1    -4.66161751   2.33367234  -0.21410611
   6    -6.07369814   0.85063476   0.49176941
   1    -6.10353004  -0.09072709   1.06173394
   1    -6.57530958   0.66281785  -0.47023879
   1    -6.69698275   1.57419752   1.04190919
   6    -3.66728025   0.00175820  -2.75157410
   1    -3.06514168  -0.83161103  -3.15303939
   1    -4.71740479  -0.26776665  -2.95575964
   6    -3.31545533   1.29666750  -3.51031759
   1    -2.26715524   1.59049115  -3.34456284
   1    -3.94002116   2.14196488  -3.18123014
   1    -3.45772574   1.19843580  -4.59866128
   6    -1.62121568  -0.38035266   2.02039498
   1    -2.40637607  -0.76680732   0.57825479
   1    -1.74966876  -1.46341321   2.11406896
   1    -2.49393116   0.14573454   2.42351761
   6    -3.35411331  -1.77589505   0.21519262
   1    -2.52447746  -2.49623882   0.15943255
   1    -3.74063538  -1.80062229   1.24315940
   6    -4.48356757  -2.31204929  -0.71429758
   1    -4.13905726  -2.46842721  -1.74299815
   1    -5.36245048  -1.65234077  -0.75083657
   1    -4.82942578  -3.28210866  -0.32286718
50
TS(14-15), PBE, ν = 102.76i cm^-1
  40     4.43930565  -1.67600427   0.45995632
   6     4.55742671   0.85594633   0.19811313
   1     3.89630617   1.50341819   0.76607566
   6     4.28684283   0.31429204  -1.09445838
   1     3.39099597   0.47260830  -1.68439189
   6     5.86665897   0.45592555   0.58060296
   1     6.35132522   0.68212259   1.52507108
   6     5.42765785  -0.43011982  -1.49353350
   1     5.54490736  -0.94575334  -2.44121101
   6     6.40320526  -0.34455182  -0.45575697
   1     7.38494808  -0.80936485  -0.45792589
   6     5.92836766  -3.70551667   0.25105168
   1     6.99331894  -3.58732865   0.42769036
   6     5.25273857  -3.54243241  -0.99490863
   1     5.71953325  -3.29370534  -1.94209216
   6     4.96228957  -4.09138821   1.21736144
   1     5.16050876  -4.26296057   2.27068059
   6     3.86936675  -3.79786135  -0.79008465
   1     3.09161662  -3.77463701  -1.54627323
   6     3.69742775  -4.13992241   0.58427083
   1     2.75389223  -4.39908951   1.05583184
   6     2.01966623  -1.36603533   0.29610478
   1     1.69820773  -0.45357335  -0.21092415
   1     1.45874163  -2.25022777  -0.01501087
   6     2.46132223  -1.27669286   1.65657646
   1     2.99926755  -0.37642672   1.95645597
   1     2.71830473  -2.19921981   2.17576186
  40     2.37629288  -0.86289088   4.50934015
   6     2.35396626   1.57515708   5.29680582
   1     3.05682209   1.83065962   6.08036075
   6     1.05771816   1.03673210   5.48937904
   1     0.57298503   0.87013496   6.44660098
   6     2.61168180   1.62397136   3.90425404
   1     3.53936537   1.95480408   3.44597260
   6     0.48981673   0.79660599   4.19888487
   1    -0.50980928   0.42992695   3.99216772
   6     1.44452443   1.16786608   3.22327190
   1     1.29754882   1.11484252   2.15065883
   6     2.24563801  -3.14020823   5.66972006
   1     3.12241660  -3.43306411   6.23578583
   6     2.01596040  -3.40071356   4.30072435
   1     2.67756628  -3.96311568   3.64846142
   6     1.17710052  -2.33480332   6.15234293
   1     1.07206030  -1.96153289   7.16602323
   6     0.78658497  -2.77939264   3.92660326
   1     0.33556749  -2.78994357   2.93968103
   6     0.26216411  -2.14063605   5.07802503
   1    -0.67910806  -1.60503512   5.13540604
  17     4.08615223  -0.72364656   6.34195652
  17     4.89097859  -1.38822282   3.19380843
36
TS(16-17), PBE, ν = 284.36i cm^-1
  40     1.45021497   1.83193830   0.38394017
   6     0.51041460   3.94204031   1.52117599
   1     0.02426632   3.83679525   2.48690724
   6    -0.12973235   3.83701061   0.25292763
   1    -1.18267281   3.64147171   0.08125004
   6     1.88344202   4.21545075   1.30116358
   1     2.63589139   4.36543770   2.06729670
   6     0.85479675   4.03243021  -0.74414610
   1     0.68261714   4.01823097  -1.81599841
   6     2.10892133   4.24618945  -0.09781023
   1     3.06228670   4.42542081  -0.58633289
   6     3.18141391   0.76391785  -1.16318817
   1     4.22780354   0.98001177  -0.97471290
   6     2.31029561   1.51708826  -1.98773793
   1     2.57993953   2.40635986  -2.54889085
   6     2.43724474  -0.32395985  -0.62601510
   1     2.81712216  -1.08202304   0.05292482
   6     1.02285135   0.90673247  -1.95098915
   1     0.13313657   1.24898002  -2.47154202
   6     1.11418052  -0.24284559  -1.12596097
   1     0.30580108  -0.93086551  -0.90227098
   6    -0.53668591   0.92199524   1.15289513
   1    -1.21900669   1.65173019   1.59600518
   1    -1.04852733   0.27933540   0.43330373
   6     0.35282587   0.24807131   2.10890480
   1     0.04102092   0.28635588   3.15391111
   1     0.61195365  -0.77614307   1.82442106
   6     3.19506941   1.47668647   1.87455590
   6     2.19042135   0.81776322   2.72692312
   1     3.63373451   2.38306592   2.29863289
   1     3.96611887   0.81486015   1.47433657
   1     2.39962755  -0.24324624   2.89122490
   6     1.91019979   1.52943204   4.04497584
   1     1.11994705   1.04457551   4.63646385
   1     2.82792412   1.53170391   4.65420022
   1     1.62192531   2.57868334   3.89307664
52
TS(18a-19a), PBE, ν = 29.25i cm^-1
  40     0.39806634   2.02608748  -0.67545537
   6     0.45987511   4.19983916   0.70341827
   1    -0.27359848   4.33234912   1.49100315
   6     0.30759401   4.59304700  -0.64846801
   1    -0.57445087   5.05287578  -1.07890754
   6     1.74716848   3.60691050   0.84308589
   1     2.18021265   3.22373619   1.76169096
   6     1.47272349   4.20661164  -1.35804313
   1     1.65877397   4.36511534  -2.41648978
   6     2.37299915   3.60741942  -0.42581556
   1     3.37350739   3.24575838  -0.63796681
   6     1.98398963   0.09795731  -1.20438011
   1     2.69074546  -0.21888648  -0.44264671
   6     2.21417817   1.08425113  -2.19807012
   1     3.13075467   1.64666342  -2.33999965
   6     0.67389339  -0.42780595  -1.40585387
   1     0.18856182  -1.19819032  -0.81652493
   6     1.04158358   1.18731308  -2.99559599
   1     0.89034568   1.86521755  -3.83062203
   6     0.10311684   0.23600734  -2.51481358
   1    -0.90030953   0.08578823  -2.89638794
   6    -1.98786118  -0.04624433   3.28590695
   1    -2.48352223  -1.01331223   3.47649124
   1    -2.50197923   0.68643533   3.93017010
   6    -0.50127905  -0.12729164   3.64986992
   1    -0.32653289  -0.09812606   4.74136805
   1    -0.08295222  -1.08614245   3.29910145
   6     0.19534527   0.85372918   1.43907031
   6     0.30305905   1.01183393   2.99358800
   1     1.24476163   1.11180096   1.09556247
   1     0.18576273  -0.23242840   1.24931589
   1     1.36509521   0.85684968   3.26702350
   6    -0.12049571   2.36818396   3.57056086
   1    -0.10994435   2.32505029   4.67016927
   1     0.55077946   3.18422709   3.27529710
   1    -1.13837261   2.63522323   3.25514926
  17    -1.82514850   2.52646493  -1.58420963
  13    -2.32892666   0.49030771   1.37111967
   6    -3.72296257   1.92233531   1.20028528
   1    -4.02874592   1.99545086   0.14465321
   1    -4.58071306   1.44473243   1.71788004
   6    -3.53145434   3.33051616   1.78166522
   1    -2.73576162   3.87640200   1.25146495
   1    -3.25710623   3.30248519   2.84816049
   1    -4.44263325   3.94731791   1.70587552
   6    -2.52406255  -1.02899481   0.06722973
   1    -2.39946501  -0.69360874  -0.97500084
   1    -1.75382540  -1.80035646   0.24791266
   6    -3.92014467  -1.67365781   0.21906031
   1    -4.72132874  -0.95243007  -0.00421980
   1    -4.09383549  -2.03610124   1.24483106
   1    -4.06712053  -2.53529812  -0.45341713
52
TS(18b-19b), PBE, ν = 40.61i cm^-1
  40     1.56612116   1.85285809  -0.69432387
   6     2.14525350   3.98798535   0.64750844
   1     2.27532277   3.90765684   1.72227603
   6     0.92061173   4.25104715  -0.02669378
   1    -0.04251733   4.42353565   0.44351896
   6     3.16013430   3.82706155  -0.32628528
   1     4.19901922   3.58377111  -0.12991769
   6     1.18270761   4.25809620  -1.41983473
   1     0.45882187   4.45127272  -2.20504958
   6     2.56665130   3.97559837  -1.60963849
   1     3.08376621   3.91241699  -2.56308250
   6     1.56877636   0.24960009  -2.68079078
   1     2.53642234  -0.11760385  -3.00918367
   6     0.93820807   1.44464996  -3.11055787
   1     1.31729514   2.13253308  -3.86071611
   6     0.74199351  -0.35537523  -1.69804095
   1     0.97021286  -1.26707187  -1.15496299
   6    -0.28779354   1.57437594  -2.39406080
   1    -1.01452282   2.37332132  -2.50648592
   6    -0.40968308   0.45713611  -1.52695533
   1    -1.23857936   0.25689115  -0.85804634
   6     0.48196286   1.43688349   1.31199878
   1     1.41613860   1.62353211   1.89161156
   1    -0.19655390   2.24604213   1.61957601
   6    -0.10467726   0.07565842   1.68405234
   1    -1.13528702   0.01889910   1.29360408
   1     0.45465541  -0.74083737   1.19641512
   6     1.22296818  -0.60478531   3.78076419
   6    -0.16600602  -0.26279606   3.20023081
   1     1.60473667  -1.51716156   3.28765869
   1     1.09048908  -0.89583224   4.84292808
   1    -0.78892833  -1.17567118   3.26469488
   6    -0.88694379   0.81858191   4.01406627
   1    -1.88083302   1.03956065   3.59447549
   1    -1.02869278   0.49089854   5.05452368
   1    -0.31490051   1.75727773   4.03866367
  17     3.58251272   0.59247948  -0.03398572
  13     2.75829670   0.67158075   3.82101571
   6     2.59852656   2.54069005   4.51901922
   1     1.77063665   3.07425811   4.02196582
   1     2.25198614   2.42652083   5.56480815
   6     3.88055216   3.39342155   4.49500724
   1     4.23860610   3.56453159   3.46814247
   1     4.70465478   2.89941801   5.03078620
   1     3.73912265   4.38263267   4.95971622
   6     4.58300542  -0.10328752   3.64547569
   1     4.57667750  -0.89633808   2.88083202
   1     5.28863433   0.66228005   3.28395953
   6     5.09346993  -0.68211548   4.98595749
   1     4.43961650  -1.48512774   5.36109624
   1     5.14271454   0.08507418   5.77514045
   1     6.10476341  -1.11082645   4.89593289
52
TS(19a-30), PBE, ν = 32.18i cm^-1
  40    -0.02218092   1.59689358  -0.95209412
   6     0.16862280   3.71096476   0.49491687
   1    -0.04684303   3.62159763   1.55280460
   6    -0.76697747   4.03456124  -0.51792426
   1    -1.82355827   4.22970645  -0.37135451
   6     1.42912195   3.48934548  -0.12226916
   1     2.35549225   3.23572513   0.38501541
   6    -0.07612950   4.06115643  -1.75977899
   1    -0.52145936   4.25927047  -2.72698093
   6     1.27469396   3.73105146  -1.52078651
   1     2.05605267   3.68812621  -2.27215102
   6     2.01012570   0.04082506  -0.70360503
   1     2.53437816   0.03056614   0.24583116
   6     2.28898034   0.89443305  -1.79694556
   1     3.08087172   1.63405206  -1.83489467
   6     0.92781625  -0.80646150  -1.07452771
   1     0.46897808  -1.56678216  -0.45063078
   6     1.36146965   0.60145720  -2.83445131
   1     1.28919927   1.09990995  -3.79589730
   6     0.53956531  -0.46910599  -2.39128143
   1    -0.28152098  -0.90293643  -2.95157013
   6    -2.07700907  -0.27690646   3.11185623
   1    -2.51295179  -1.25773228   2.86980992
   1    -2.79069938   0.21295788   3.79249270
   6    -0.69255953  -0.42797802   3.77568269
   1    -0.75499409  -0.50889733   4.87554649
   1    -0.21564797  -1.35933224   3.42695609
   6     0.31844456   0.82485639   1.83714860
   6     0.24702266   0.73665380   3.40235634
   1     1.15641338   1.49017300   1.58904299
   1     0.60468303  -0.18544545   1.51121279
   1     1.26675356   0.48608107   3.75325543
   6    -0.14913494   2.05214559   4.08312700
   1    -0.12039383   1.94164811   5.17717540
   1     0.53914898   2.86799481   3.81399112
   1    -1.16769370   2.36787660   3.81051625
  17    -1.71161148   1.76182811  -2.81814437
  13    -1.80191167   0.92812629   1.51195160
   6    -2.91917740   2.62700932   1.59682600
   1    -2.31530016   3.51023094   1.86322608
   1    -3.31760614   2.83453002   0.58893062
   6    -4.10231852   2.53734072   2.58261996
   1    -3.75934075   2.40438104   3.62015613
   1    -4.76183541   1.68475341   2.36019662
   1    -4.73011262   3.44368027   2.56450388
   6    -2.15997880  -0.15389327  -0.22990623
   1    -1.74981759  -0.21214955  -1.24575240
   1    -1.89218431  -1.12468173   0.22673032
   6    -3.69032568  -0.04076475  -0.39265511
   1    -3.96039701   0.88540992  -0.91717931
   1    -4.21602881  -0.03922272   0.57512232
   1    -4.09744801  -0.88130656  -0.97712541
52
TS(19b-30), PBE, ν = 140.35i cm^-1
  40     2.10878403   1.68574665  -0.04192156
   6     1.47676878   3.98661831   0.96149757
   1     0.88263356   4.02383947   1.86761190
   6     0.96717262   3.93805374  -0.36230893
   1    -0.08293969   3.93614194  -0.63847876
   6     2.89203224   3.99945417   0.88879141
   1     3.57570453   4.03204422   1.73160930
   6     2.07574719   3.93653961  -1.25503102
   1     2.02948612   3.91582630  -2.33903503
   6     3.26045907   3.97776537  -0.48202861
   1     4.27097814   3.94217928  -0.86928665
   6     2.18252561  -0.28654286  -1.71868063
   1     3.12554772  -0.81660654  -1.78572095
   6     1.84547950   0.88279860  -2.45510565
   1     2.48316430   1.36612863  -3.18744742
   6     1.11278374  -0.57721450  -0.84394922
   1     1.06420154  -1.41236809  -0.15151733
   6     0.53908594   1.27985972  -2.06504717
   1    -0.01691234   2.12327857  -2.46214389
   6     0.09356827   0.40018155  -1.05310255
   1    -0.86605676   0.43551796  -0.55075631
   6     0.29698459   1.40730373   1.72828584
   1     0.32632600   2.03784570   2.65916857
   1    -0.36535673   2.06102970   1.14112302
   6    -0.48532818   0.10986331   2.08934345
   1    -1.56389971   0.24789041   1.89474822
   1    -0.17069965  -0.72568643   1.44579393
   6     1.17969384  -0.55970812   3.87704948
   6    -0.31972479  -0.37026267   3.54960361
   1     1.57146472  -1.42170605   3.30925688
   1     1.31942353  -0.79807349   4.94354935
   1    -0.83659838  -1.34506934   3.61892695
   6    -1.00668097   0.56265404   4.55749957
   1    -2.07199587   0.69334210   4.31564753
   1    -0.93648793   0.15252620   5.57543052
   1    -0.54748121   1.56403040   4.58482650
  17     4.71431017   1.32035291  -1.01991266
  13     2.13525691   1.08598823   3.31345504
   6     2.57376212   2.63524610   4.49336849
   1     2.10288371   3.54110431   4.07275271
   1     2.05376304   2.46335230   5.45150286
   6     4.06286268   2.92563453   4.77183590
   1     4.62949043   3.11440567   3.84700500
   1     4.55424740   2.08296652   5.28116428
   1     4.19759176   3.80977377   5.41457689
   6     3.24137941   0.82510682   1.64501124
   1     2.93358096  -0.00292588   0.96037658
   1     3.88608161   1.54877748   1.09937545
   6     4.43775195   0.07966249   2.36483409
   1     4.09636639  -0.81788202   2.90243811
   1     4.94025970   0.73917145   3.08743051
   1     5.19068442  -0.23075712   1.62539361
51
TS(1-9''), PBE, ν = 39.72i cm^-1
  40     1.18489094   0.24351362  -0.34655543
   6     1.05039948   2.63409699   0.61866473
   1     0.66725065   2.78856999   1.62354608
   6     0.28137424   2.63181713  -0.57124406
   1    -0.79312300   2.76162563  -0.64281341
   6     2.40864058   2.40147421   0.26986935
   1     3.24774904   2.36633307   0.95503529
   6     1.15253677   2.37073376  -1.65949289
   1     0.85457576   2.29591824  -2.70025482
   6     2.47468789   2.24315028  -1.13711370
   1     3.37814002   2.07056192  -1.71387564
   6     2.25206665  -2.04172034  -0.75920102
   1     2.59237836  -2.61465150   0.09711938
   6     3.02487751  -1.09500692  -1.48387114
   1     4.05582394  -0.82293782  -1.28079795
   6     0.95969403  -2.09019169  -1.34026355
   1     0.12713519  -2.71020409  -1.02134312
   6     2.21666350  -0.58722143  -2.53717063
   1     2.52128835   0.14110607  -3.28229410
   6     0.94319983  -1.19464991  -2.44828550
   1     0.09241353  -1.00197150  -3.09028524
  17    -1.77116525   0.52944606  -2.09541396
   6     2.52540249  -0.20397114   1.55412720
  13    -2.35634453   0.08116266   0.02796686
   6    -0.67921225  -0.32233738   1.34065970
   6    -0.60216120  -1.75850080   1.89885135
   1     0.23203226   0.22943588   1.67725948
   1    -1.38427640   0.24199653   1.98793788
   1    -1.58069799  -2.25116841   1.83378593
   1     0.11207421  -2.39217661   1.35748303
   1    -0.29880837  -1.76518542   2.95774213
   6    -3.49087069  -1.56521818   0.00350231
   6    -3.00776672  -2.79821357  -0.77868281
   1    -3.75979878  -1.85106974   1.03633291
   1    -4.43984589  -1.21126965  -0.44167885
   1    -2.12466366  -3.26039484  -0.30919088
   1    -3.77633689  -3.58559912  -0.84460701
   1    -2.72648365  -2.53309398  -1.80899886
   6    -3.19743612   1.72890152   0.80353544
   6    -4.30758108   2.36515498  -0.05496418
   1    -2.43366774   2.49214138   1.03996044
   1    -3.62045085   1.44299412   1.78567826
   1    -5.12764314   1.65507998  -0.24203885
   1    -4.75322029   3.25549227   0.41804503
   1    -3.92771723   2.67267777  -1.04095102
   6     4.05313475  -0.31860850   1.53070738
   1     2.24117655   0.55165930   2.30590688
   1     2.10846602  -1.15958851   1.91686978
   1     4.54021134   0.56876410   1.09645385
   1     4.46613704  -0.44227591   2.54589337
   1     4.39485082  -1.18658048   0.94845456
51
TS(1-9'), PBE, ν = 29.67i cm^-1
  40     1.32956858   0.42950507  -0.02496439
   6     1.29809169   2.62859904   1.32330073
   1     0.47219576   3.32176427   1.19275415
   6     2.48745973   2.59821522   0.55154270
   1     2.74427846   3.28752835  -0.24645868
   6     1.36353141   1.58872412   2.28446653
   1     0.58208440   1.32186964   2.98835514
   6     3.30435641   1.54109436   1.05437409
   1     4.29391620   1.27360104   0.69588475
   6     2.60882909   0.92438950   2.12700039
   1     2.96867573   0.09833106   2.72915916
   6     0.91303496  -0.49314764  -2.35300272
   1    -0.07313037  -0.88950754  -2.57316712
   6     2.00449596  -1.23454372  -1.84062732
   1     2.00184103  -2.29415619  -1.61261286
   6     1.34138569   0.85714379  -2.52540296
   1     0.74195206   1.67352251  -2.91713508
   6     3.09845672  -0.34615642  -1.66542213
   1     4.07937172  -0.61103337  -1.28200366
   6     2.69169811   0.94186021  -2.11118338
   1     3.31076098   1.83260193  -2.13384103
  17    -1.26836076  -0.59675722   2.49579194
   6     1.68325685  -1.60631928   1.02700822
  13    -2.05904106  -0.41764237   0.41265062
   6    -1.12877229   1.32940824  -0.43558046
   6    -1.91448365   1.49306580  -1.75820097
   1    -0.19345131   1.92275467  -0.58774051
   1    -1.60788162   1.95311731   0.34190547
   1    -2.96771176   1.21033786  -1.62522671
   1    -1.90513635   2.53456643  -2.11778335
   1    -1.52107415   0.86017104  -2.56481196
   6    -3.97224400   0.16184526   0.59359567
   6    -4.26268036   1.55571316   1.17238546
   1    -4.50836853   0.02861727  -0.36272250
   1    -4.40169068  -0.60028124   1.26969517
   1    -3.92219212   2.36042167   0.49973035
   1    -5.33766060   1.72808264   1.34591350
   1    -3.75230122   1.70225793   2.13691263
   6    -1.82089372  -2.11449883  -0.63762335
   6    -2.63121807  -3.27722731  -0.02634166
   1    -0.77036800  -2.43000564  -0.74168082
   1    -2.17935289  -1.92644801  -1.66731036
   1    -3.70222799  -3.03237174   0.03927053
   1    -2.54660779  -4.20569346  -0.61475496
   1    -2.29309943  -3.50487489   0.99575102
   6     3.02881818  -2.32363153   1.12922040
   1     1.26200635  -1.43964258   2.02793726
   1     0.95245258  -2.24847216   0.50442885
   1     3.79609390  -1.70493884   1.62133048
   1     2.94677363  -3.25236021   1.71837364
   1     3.43456255  -2.60939920   0.14686009
45
TS(20-29), PBE, ν = 42.36i cm^-1
   6    -5.46265725  -0.59088740   1.39330687
   1    -6.34032683   0.02370950   1.66845253
   1    -5.61571205  -1.57287782   1.87411995
   6    -5.38356928  -0.78381607  -0.13261562
   1    -5.33607397   0.19224269  -0.64764479
   1    -6.33302588  -1.22702278  -0.49230960
  13    -3.94718483  -1.96323229  -0.86511711
   6    -3.17686507  -3.41564481   0.26111174
   1    -3.27161759  -3.11802153   1.31962242
   1    -3.87543626  -4.26909556   0.15392182
   6    -1.74129025  -3.89899968  -0.02186211
   1    -1.00778676  -3.08624641   0.09049370
   1    -1.63447868  -4.28322404  -1.04600646
   1    -1.43349624  -4.70646501   0.66145844
   6    -3.61708173  -1.79192858  -2.82399839
   1    -4.58902349  -2.03189207  -3.29811862
   1    -3.47497102  -0.71885555  -3.04659460
   6    -2.50103270  -2.61919494  -3.48611725
   1    -2.65216479  -3.69814200  -3.33413842
   1    -1.51276700  -2.37480278  -3.06954305
   1    -2.44467118  -2.45107630  -4.57357412
   6    -3.98085008   1.52100506   1.53859670
   6    -4.21111870   0.05697113   2.01483197
   1    -4.71889517   1.78665009   0.75662007
   1    -4.19514291   2.22394043   2.36100809
   1    -3.35627541  -0.57525286   1.70075472
   6    -4.26448156  -0.00761449   3.54705698
   1    -4.34242490  -1.04575799   3.90331860
   1    -3.36595011   0.43865771   3.99975218
   1    -5.13685088   0.54803942   3.92498257
  13    -2.21429598   1.91397817   0.72634497
   6    -1.30206095   0.40702111  -0.20868352
   1    -1.16189474  -0.41330423   0.51877746
   1    -2.04037326   0.01367267  -0.93985819
   6     0.02451685   0.69507466  -0.93487750
   1     0.79247902   1.05585709  -0.23487378
   1    -0.09485134   1.47250812  -1.70356982
   1     0.43347505  -0.19698175  -1.43454969
   6    -1.39164575   3.72190300   0.73247549
   1    -0.37596016   3.62019449   1.15763409
   1    -1.21343465   4.00478282  -0.32151875
   6    -2.15795840   4.84310471   1.45846185
   1    -2.30836476   4.60801743   2.52260785
   1    -3.15692518   4.99861145   1.02472563
   1    -1.63004184   5.80863765   1.41142083
52
TS(22a-23a), PBE, ν = 210.22i cm^-1
  40     0.80057904   1.84346046  -0.19378690
   6     0.09578480   4.10741333   0.75602053
   1    -0.77864926   4.18386393   1.39518012
   6     0.09493681   4.24524656  -0.66140974
   1    -0.78608396   4.37816028  -1.28353757
   6     1.43650436   3.90609059   1.17919078
   1     1.77364279   3.78191065   2.20138743
   6     1.43332813   4.13476453  -1.11045606
   1     1.76470767   4.19986757  -2.14234612
   6     2.26274668   3.90677793   0.02360929
   1     3.34148999   3.77397285   0.01146699
   6     2.43292112   0.10966945  -1.14173185
   1     3.29055994  -0.17565761  -0.54084166
   6     2.37714500   1.19871420  -2.05019355
   1     3.19295895   1.87730153  -2.28071669
   6     1.16796501  -0.53590535  -1.15365476
   1     0.88471905  -1.39457453  -0.55210846
   6     1.07017642   1.23330021  -2.61797202
   1     0.70223992   1.94409311  -3.35192073
   6     0.33160260   0.14992983  -2.07038405
   1    -0.70451820  -0.08308530  -2.30292164
   6    -1.20157975   0.92008022   0.92881722
   1    -1.44946130   1.98162418   1.04312551
   1    -1.22751969   0.45736788  -0.06429357
   6    -0.75890860   0.08365311   2.12713345
   1    -1.56787770  -0.03009618   2.87098795
   1    -0.54405730  -0.93442934   1.76441304
   6     1.62022886   0.86966931   1.77944138
   6     0.50297262   0.63553902   2.82784961
   1     2.46832832   1.41105534   2.22978984
   1     2.01329473  -0.11681412   1.49151060
   1     0.85188901  -0.14328813   3.53456081
   6     0.17007514   1.86122436   3.68805669
   1    -0.53871677   1.58968243   4.48432881
   1     1.07314432   2.26329874   4.17136497
   1    -0.28840074   2.67226074   3.10617558
  17    -2.83755384   2.14493566  -1.47356522
  13    -3.32673927   0.89772559   0.36283784
   6    -4.41658000   1.92741093   1.67865091
   1    -5.41104136   2.05904125   1.21494886
   1    -4.59554478   1.29228259   2.56430158
   6    -3.87550249   3.29741141   2.12284062
   1    -3.68064919   3.95215714   1.25923421
   1    -2.92927688   3.19655210   2.67984785
   1    -4.57134556   3.83551623   2.78702200
   6    -3.88496861  -0.94100525  -0.17721531
   1    -4.78589802  -0.83631752  -0.80763345
   1    -3.12080292  -1.37864410  -0.84407143
   6    -4.18038780  -1.91059723   0.98436157
   1    -4.96874425  -1.51978287   1.64570679
   1    -3.29280909  -2.07795078   1.61469876
   1    -4.51594379  -2.90075028   0.63472919
52
TS(22b-23b), PBE, ν = 161.47i cm^-1
  40     0.86832496   1.86613055  -0.21961516
   6     0.51915764   4.22966735   0.77461929
   1     0.23243555   4.33414291   1.81670600
   6    -0.37003423   4.09840200  -0.32440085
   1    -1.45422157   4.09330968  -0.27185186
   6     1.84860171   4.19128559   0.27882621
   1     2.76330072   4.23763158   0.86474583
   6     0.41135117   3.97033551  -1.50426309
   1     0.02743628   3.87113689  -2.51560935
   6     1.78624090   4.02475381  -1.12872118
   1     2.64085578   3.96392579  -1.79560584
   6     2.49080712   0.44475719  -1.58234095
   1     3.54985637   0.62304910  -1.41248498
   6     1.66382820   1.11267112  -2.51978136
   1     1.98596272   1.87431835  -3.22295345
   6     1.67864049  -0.48079003  -0.86683184
   1     2.02446889  -1.16973086  -0.10178381
   6     0.33689919   0.62336933  -2.36723985
   1    -0.53197537   0.93888556  -2.93902837
   6     0.34976375  -0.37121474  -1.35226751
   1    -0.50534011  -0.94796107  -1.01680352
   6    -1.07065465   1.23905853   0.85170582
   1    -1.49295818   2.10476123   1.38334504
   1    -1.87010772   0.85845544   0.19669439
   6    -0.63429503   0.15925898   1.86493176
   1    -1.49353192  -0.17445753   2.47886295
   1    -0.28949270  -0.74387619   1.33478254
   6     1.71175922   1.19313973   2.04017853
   6     0.50538580   0.62497642   2.80601365
   1     1.90910620   2.27056565   2.05949017
   1     2.26607766   0.55229243   1.34276121
   1     0.83594536  -0.26690256   3.36803605
   6     0.00250859   1.63929524   3.84322719
   1    -0.82248394   1.21204712   4.43094590
   1     0.80327505   1.92903698   4.53744320
   1    -0.37177350   2.55580031   3.36390507
  17     4.69237351   1.93326527   1.15708651
  13     3.67271390   1.11552320   3.00585555
   6     3.79796744   2.43045009   4.50468741
   1     3.33682546   3.38578856   4.19704744
   1     3.19211787   2.07014763   5.35566136
   6     5.24287308   2.68812571   4.97907091
   1     5.86988424   3.07451873   4.16151279
   1     5.72215207   1.76356801   5.33667876
   1     5.29329535   3.41770622   5.80400999
   6     4.19557451  -0.79018829   3.31170272
   1     3.81545044  -1.42313921   2.48991277
   1     5.29514407  -0.83849789   3.21966427
   6     3.76913953  -1.38522240   4.66843421
   1     2.67359662  -1.41786119   4.77742218
   1     4.14983674  -0.78593607   5.50971325
   1     4.13606087  -2.41457674   4.81471208
61
TS(2-31a)_R=Bu, PBE, ν = 84.36i cm^-1
  40    -1.59191360   0.07251145   1.48590799
   6    -2.39744879   1.98512164   2.99722937
   1    -2.94462054   1.72501060   3.89822222
   6    -2.97229478   2.26005901   1.73630957
   1    -4.03161185   2.24436151   1.49928169
   6    -0.97823616   2.08618778   2.86815033
   1    -0.24872642   1.97941874   3.66430251
   6    -1.92358293   2.53979979   0.81930641
   1    -2.03652787   2.79148199  -0.22868626
   6    -0.69340034   2.43622677   1.51871035
   1     0.29257491   2.60836706   1.09784172
   1    -1.46137446   1.15431095  -1.74312862
   6     0.41743412  -0.36510653   0.03980099
   1     0.77556937   0.47064254  -0.55285397
   6    -0.56049021  -1.30427889  -0.37799047
   1    -1.04517805  -1.32337294  -1.34771469
   6     0.83181228  -0.71413123   1.35793346
   1     1.58205716  -0.19968631   1.95223747
   6    -0.76160534  -2.23090059   0.68530416
   1    -1.44163024  -3.07706729   0.67562705
   6     0.11420216  -1.87750083   1.74039721
   1     0.21486014  -2.40724353   2.68293631
   6    -3.61669207  -0.97544505   1.68118913
   1    -4.30557110  -0.44154283   2.34147145
   1    -3.61777500  -2.05256178   1.86655559
   6    -3.62590828  -0.55610693   0.26375078
   1    -3.60350414  -1.40633320  -0.42626945
   1    -4.45724884   0.12507678   0.03300704
  13    -2.99238697   0.59484575  -1.70823514
   6    -4.37660768   2.05327486  -1.82677012
   1    -4.32731737   2.74975467  -0.97187697
   1    -4.06652238   2.66400914  -2.69597933
   6    -5.83470607   1.59892954  -2.03095883
   1    -6.20971422   1.01671326  -1.17291238
   1    -5.93637433   0.95038881  -2.91434509
   1    -6.52967383   2.44412926  -2.16744922
   6    -3.31152027  -0.93742999  -2.97306993
   1    -2.68850100  -1.81873094  -2.73779358
   1    -4.35470733  -1.28361011  -2.86072866
   6    -3.06573768  -0.52430415  -4.43872028
   1    -2.02892387  -0.18689941  -4.59427512
   1    -3.71807644   0.31106488  -4.73877806
   1    -3.25008431  -1.34577108  -5.15090118
   6    -1.08429015  -0.61853268   4.48380748
   6    -2.07333358  -1.51781457   4.29600033
   1    -0.06477985  -0.79443971   4.14924255
   1    -1.25441848   0.27172146   5.09013828
   1    -1.85892578  -2.43585964   3.74125243
   6    -3.42369286  -1.44728690   4.94303368
   1    -4.21054246  -1.60996196   4.18923808
   1    -3.58394075  -0.44661043   5.37503271
   6    -3.57930507  -2.51498105   6.04585039
   1    -3.38697389  -3.51310034   5.61658891
   1    -2.80869496  -2.35717788   6.81818403
   6    -4.96823419  -2.50100759   6.69394766
   1    -5.73291042  -2.65872594   5.91548297
   1    -5.16085311  -1.50073730   7.11633586
   6    -5.12290675  -3.55910015   7.78975660
   1    -4.38895574  -3.40669839   8.59489275
   1    -4.97040016  -4.57159609   7.38762818
   1    -6.12479199  -3.52554567   8.23970881
59
TS(2-31a)_R=Ph, PBE, ν = 93.14i cm^-1
  40    -1.68715542  -0.01774389   1.46980005
   6    -2.69922401   1.74578241   3.03190077
   1    -3.26543454   1.39203627   3.88837501
   6    -3.24024290   2.04364660   1.76175969
   1    -4.28484242   1.96041254   1.47818386
   6    -1.28733869   1.95962894   2.97282273
   1    -0.58460354   1.86808391   3.79456399
   6    -2.17925416   2.44766292   0.90766299
   1    -2.26745804   2.74765191  -0.12993571
   6    -0.97456374   2.39980625   1.65609444
   1     0.01166602   2.66732653   1.28907875
   1    -1.46572601   1.26014756  -1.70408444
   6     0.42948793  -0.22993144   0.13537398
   1     0.77042942   0.66453417  -0.37618194
   6    -0.45605321  -1.19655192  -0.40843332
   1    -0.87498057  -1.17908761  -1.40825282
   6     0.78287604  -0.64417150   1.45248968
   1     1.45787579  -0.12631476   2.12844161
   6    -0.65976326  -2.20679483   0.57502078
   1    -1.28019675  -3.09063803   0.46391789
   6     0.12133711  -1.87429648   1.70796123
   1     0.19693336  -2.46316184   2.61741834
   6    -3.63649787  -1.22549627   1.48548543
   1    -4.39105957  -0.80572969   2.15481763
   1    -3.54287170  -2.30778451   1.59660521
   6    -3.60931597  -0.70599600   0.10595280
   1    -3.49663936  -1.49791686  -0.64241274
   1    -4.46429368  -0.05391140  -0.11911664
  13    -2.94728534   0.58559602  -1.78674049
   6    -4.43770704   1.93377888  -1.90946956
   1    -4.49158913   2.58027619  -1.01643448
   1    -4.13218458   2.61687703  -2.72476789
   6    -5.84030337   1.37789714  -2.22244169
   1    -6.21069327   0.71717313  -1.42130978
   1    -5.84095865   0.77777645  -3.14502465
   1    -6.59422047   2.17213633  -2.35162316
   6    -3.07703559  -0.90406508  -3.13327241
   1    -2.39087154  -1.74014070  -2.90938246
   1    -4.09052041  -1.34155420  -3.08825077
   6    -2.80322444  -0.39788156  -4.56454428
   1    -1.79305842   0.03166688  -4.65439559
   1    -3.51064834   0.39457915  -4.85606945
   1    -2.88559149  -1.19468618  -5.32229558
   6    -1.26690567  -0.82517338   4.45395001
   6    -2.21514718  -1.76343695   4.20844464
   1    -0.23427819  -0.97264610   4.15164627
   1    -1.46647112   0.03995316   5.08367169
   1    -1.93517247  -2.63955585   3.61824062
   6    -3.58268290  -1.79613221   4.74024848
   6    -4.09438224  -0.81547164   5.61465573
   6    -4.42136776  -2.87034962   4.38494877
   6    -5.39594898  -0.90438356   6.10191815
   6    -5.72443579  -2.96077151   4.87546167
   6    -6.21876088  -1.97576829   5.73298830
   1    -3.46493833   0.01712603   5.93063408
   1    -4.04002378  -3.64232557   3.71454131
   1    -5.77291041  -0.13605342   6.77787815
   1    -6.35580480  -3.80076313   4.58459323
   1    -7.23687063  -2.04200396   6.11729190
61
TS(2-31b)_R=Bu, PBE, ν = 102.89i cm^-1
  40    -1.58469902   0.13533225   1.03335070
   6    -1.64521233   2.20850882   2.82413658
   1    -1.54880846   2.00069430   3.88437411
   6    -2.85901530   2.27603692   2.10129293
   1    -3.85763097   2.15168159   2.51257750
   6    -0.57601073   2.42021812   1.91669316
   1     0.48289471   2.43228052   2.16260264
   6    -2.54732386   2.60618969   0.75851503
   1    -3.26319232   2.77237441  -0.03702297
   6    -1.13911446   2.68515902   0.63996168
   1    -0.58982634   2.90852095  -0.26878284
   1    -1.87404646   1.02788787  -1.08476275
   6     0.46680132  -0.31407948  -0.50238953
   1     1.00551838   0.55393624  -0.87117305
   6    -0.55275956  -1.01518765  -1.19133120
   1    -0.93954449  -0.76987768  -2.17137137
   6     0.68949182  -0.97311648   0.73433391
   1     1.45954127  -0.70800754   1.44835218
   6    -0.99767160  -2.07154772  -0.36675781
   1    -1.78184810  -2.78197554  -0.61222135
   6    -0.22210747  -2.06472218   0.81848795
   1    -0.30263137  -2.77979855   1.62667478
   6    -3.47906307  -1.22369849   1.68966351
   1    -4.11341477  -0.96503248   2.53646814
   1    -3.21447570  -2.28263986   1.67700287
   6    -3.85671504  -0.62859151   0.40628428
   1    -4.08790979  -1.39627048  -0.35234688
   1    -4.69329921   0.07391842   0.51551051
  13    -3.35597183   0.42312479  -1.43669518
   6    -4.83025441   1.79002961  -1.65195087
   1    -5.18320111   2.15515379  -0.67099598
   1    -4.40494027   2.68075910  -2.15093729
   6    -6.05030486   1.30225862  -2.45967474
   1    -6.53412254   0.43483479  -1.98329180
   1    -5.76799538   0.98605682  -3.47482143
   1    -6.82256440   2.08152268  -2.56725064
   6    -3.40303558  -0.91963228  -2.93739062
   1    -2.87624194  -1.86025360  -2.70444593
   1    -4.46100273  -1.21085995  -3.07045200
   6    -2.87784477  -0.35758165  -4.27504555
   1    -1.81162810  -0.08256829  -4.21708969
   1    -3.41662482   0.55665190  -4.57025159
   1    -2.97749491  -1.07221140  -5.10844147
   6    -0.58318098  -0.47790379   3.32095980
   6    -1.92914381  -0.68951932   3.50671065
   1    -0.17624607   0.51960582   3.45994704
   1    -2.27821624  -1.69814077   3.72527788
   1    -2.62072166   0.10268738   3.77074133
   6     0.38025338  -1.57514025   3.75246753
   1    -0.11426096  -2.55771330   3.69765420
   1     1.28085718  -1.63820607   3.12510267
   6     0.83736312  -1.34516637   5.20682949
   1     1.30008383  -0.34633356   5.28944345
   1    -0.04547086  -1.32939226   5.86729185
   6     1.83020888  -2.40436282   5.69916363
   1     2.70878909  -2.41796046   5.03269599
   1     1.36762266  -3.40210179   5.61531488
   6     2.28507560  -2.17064402   7.14262282
   1     1.43009750  -2.18479997   7.83475336
   1     2.78199493  -1.19481059   7.24845237
   1     2.99382501  -2.94387985   7.47059853
59
TS(2-31b)_R=Ph, PBE, ν = 62.70i cm^-1
  40    -2.49525838  -0.56443940   1.14093882
   6    -3.11210404   0.86397343   3.22976371
   1    -3.56773631   0.40479583   4.10225257
   6    -3.81270795   1.42431247   2.13523398
   1    -4.89182151   1.46980821   2.02353647
   6    -1.71912706   0.99975983   2.99006213
   1    -0.91985969   0.67242092   3.64915016
   6    -2.85249753   1.94956289   1.22336523
   1    -3.06374155   2.49342723   0.30987758
   6    -1.56138172   1.68434404   1.74883829
   1    -0.62485178   1.97018545   1.28107815
   1    -1.42127743   1.67967421  -1.38718890
   6    -0.07870710  -0.99505403   0.60077694
   1     0.64473587  -0.22413240   0.84717365
   6    -0.74603464  -1.13645107  -0.64433019
   1    -0.62481767  -0.48758260  -1.50396653
   6    -0.50456376  -2.04949347   1.45702834
   1    -0.14589660  -2.24953070   2.46125898
   6    -1.57784930  -2.28635403  -0.56349027
   1    -2.22853137  -2.65331793  -1.35138643
   6    -1.42941375  -2.85115272   0.72186605
   1    -1.93864169  -3.73431098   1.09351325
   6    -4.57068545  -1.27972765   0.38239456
   1    -5.43367495  -0.97872038   0.98053955
   1    -4.60200292  -2.33807151   0.11174806
   6    -4.13883849  -0.34340995  -0.66504284
   1    -4.02743425  -0.81983577  -1.64816545
   1    -4.75870652   0.55845862  -0.71104458
  13    -2.79924861   1.13622172  -2.06141986
   6    -4.19302641   2.56538851  -2.30420025
   1    -4.51110745   3.00026996  -1.33978568
   1    -3.66391309   3.39140305  -2.81623679
   6    -5.43737467   2.17490439  -3.12397140
   1    -6.01473519   1.37307663  -2.63610677
   1    -5.16145950   1.79908322  -4.12095384
   1    -6.12914797   3.01982550  -3.27612801
   6    -2.52996764  -0.05840412  -3.65509392
   1    -1.98087988  -0.98208194  -3.40505088
   1    -3.51305473  -0.39403449  -4.03076713
   6    -1.78297829   0.68313029  -4.78411201
   1    -0.78925239   1.02604786  -4.45509870
   1    -2.33253810   1.57886878  -5.11407370
   1    -1.62931544   0.05508508  -5.67722991
   6    -4.01690769  -2.27075080   3.03803377
   6    -2.89364578  -2.39610613   3.79640552
   1    -4.43219537  -3.10044239   2.46959545
   1    -2.57940930  -1.54024001   4.39855119
   1    -4.64458690  -1.38923691   3.12409119
   6    -2.09446993  -3.60731596   4.01058173
   6    -0.95053902  -3.52886797   4.83080992
   6    -2.44081293  -4.86559744   3.47634340
   6    -0.17443492  -4.65646076   5.09776745
   6    -1.66456093  -5.99151528   3.74203036
   6    -0.52633679  -5.89337230   4.55083952
   1    -0.67392142  -2.56542529   5.26439064
   1    -3.33412444  -4.96689492   2.85908024
   1     0.70630607  -4.57036056   5.73489106
   1    -1.95088661  -6.95567564   3.32054077
   1     0.07728490  -6.77733987   4.75717204
52
TS(23a-18a), PBE, ν = 37.61i cm^-1
  40     0.81594408   2.12783519  -0.49073745
   6     0.81137841   4.51140156   0.48445288
   1     0.00054746   4.79353548   1.14880878
   6     0.81247444   4.66417896  -0.92815263
   1    -0.00565144   5.05263266  -1.52411005
   6     2.04533834   3.92537233   0.86609217
   1     2.35982156   3.70049270   1.87695153
   6     2.03023232   4.14710096  -1.42368261
   1     2.33222195   4.12252073  -2.46616602
   6     2.79508386   3.67776297  -0.31131566
   1     3.78659570   3.23659227  -0.35404387
   6     2.31119526   0.15870445  -1.18337454
   1     3.10035523  -0.14112040  -0.50117425
   6     2.41305217   1.14197535  -2.19688530
   1     3.30542785   1.70599129  -2.44776075
   6     0.98652541  -0.36100649  -1.21216528
   1     0.58869967  -1.12627856  -0.55297783
   6     1.14306187   1.25653731  -2.83243112
   1     0.88501577   1.93347952  -3.64137216
   6     0.27298594   0.30533158  -2.23403746
   1    -0.77329126   0.16449034  -2.48121936
   6    -1.54033568   0.79527158   1.57842882
   1    -1.60966701   1.89570865   1.57408527
   1    -1.02445855   0.50868641   0.64056713
   6    -0.70517669   0.32601062   2.77062688
   1    -1.26802346   0.43062378   3.71479137
   1    -0.48052414  -0.74900567   2.66571210
   6     1.42110791   1.05761162   1.57774262
   6     0.62946830   1.10091906   2.90788073
   1     2.46028941   1.37920772   1.76883532
   1     1.50170668  -0.00958648   1.31969896
   1     1.23096940   0.54924838   3.65801229
   6     0.39537204   2.49518322   3.50425173
   1    -0.10838833   2.41544123   4.47951574
   1     1.34306187   3.02667094   3.67328272
   1    -0.23200014   3.12509796   2.85749556
  17    -1.59047732   2.64247176  -1.12720478
  13    -3.41485121   0.20561049   1.25433382
   6    -4.92605905   1.17717995   2.10201882
   1    -5.66431488   1.40204619   1.31108612
   1    -5.44942875   0.46349828   2.76548270
   6    -4.57546566   2.45981176   2.87869507
   1    -4.10454246   3.20965889   2.22589679
   1    -3.86589380   2.25899931   3.69555867
   1    -5.46244184   2.93292149   3.32936470
   6    -3.74534736  -1.36572578   0.08175697
   1    -3.42779236  -1.06487234  -0.93452295
   1    -3.03173905  -2.15972640   0.36795192
   6    -5.17743446  -1.93038298   0.03375546
   1    -5.90292935  -1.16681223  -0.28360270
   1    -5.50553773  -2.28799845   1.02126157
   1    -5.27178081  -2.77717252  -0.66462848
52
TS(23b-18b), PBE, ν = 23.65i cm^-1
  40     1.12570817   2.28060058  -0.59693861
   6     0.20542664   4.65650063  -0.08822273
   1    -0.07256345   4.89949432   0.93250645
   6    -0.64679088   4.09050571  -1.07489318
   1    -1.69361168   3.83566781  -0.94254981
   6     1.48759151   4.83268237  -0.66136247
   1     2.36627721   5.21282246  -0.15230153
   6     0.11273542   3.91478800  -2.25916985
   1    -0.25643516   3.52676813  -3.20304738
   6     1.44202225   4.35881779  -1.99956755
   1     2.26868061   4.35677515  -2.70445731
   6     2.52952987   0.48865535  -1.76555547
   1     3.60810812   0.59156397  -1.69896742
   6     1.69347327   1.08353847  -2.74343830
   1     2.02344811   1.68245721  -3.58720625
   6     1.70441190  -0.21227777  -0.84784755
   1     2.04353460  -0.74915262   0.03211694
   6     0.34377816   0.73760649  -2.43301527
   1    -0.53693839   1.01990074  -3.00196543
   6     0.35511325  -0.06615040  -1.26417131
   1    -0.51328515  -0.49556132  -0.77741223
   6    -0.56090281   1.76621250   0.93967515
   1    -0.66995783   2.70055327   1.51448901
   1    -1.44594096   1.75851393   0.27470146
   6    -0.71290947   0.57937228   1.91526949
   1    -1.76355231   0.57469086   2.26570662
   1    -0.57173476  -0.38573552   1.40015606
   6     1.61312229   0.07150951   2.88576468
   6     0.18679906   0.57348645   3.18176563
   1     1.95160154   0.52211754   1.93236951
   1     1.58790310  -1.01484069   2.68378862
   1    -0.27488155  -0.15879528   3.86804700
   6     0.15086628   1.92861267   3.90361231
   1    -0.88314244   2.28599695   4.02974382
   1     0.60262447   1.85158264   4.90246604
   1     0.70940244   2.69742916   3.34944468
  17     3.18714350   2.53812613   0.76810127
  13     3.25803385   0.44569402   3.93781874
   6     3.49481357   1.93052816   5.24452176
   1     3.08354529   2.84719241   4.78728872
   1     2.83943498   1.73680627   6.11367184
   6     4.93667627   2.18218087   5.72494458
   1     5.60452864   2.42968859   4.88650054
   1     5.36340878   1.29623123   6.21871214
   1     4.99833347   3.01449475   6.44438659
   6     4.78374938  -0.79396147   3.61000693
   1     4.67258149  -1.26973996   2.62143319
   1     5.72463053  -0.21996160   3.56684903
   6     4.90345838  -1.88841198   4.69568970
   1     4.00157231  -2.51925098   4.74181483
   1     5.04295673  -1.45723232   5.69954008
   1     5.75574751  -2.56389446   4.51799630
68
TS(24-25), PBE, ν = 60.48i cm^-1
  40     0.77773625   1.68688821  -0.87918796
   6     0.50059796   3.46202270   0.94834656
   1    -0.05834722   3.22540038   1.84868251
   6    -0.04008329   4.02571197  -0.23765228
   1    -1.08289493   4.27332486  -0.40316930
   6     1.89583683   3.28056935   0.75360650
   1     2.60114871   2.85753369   1.46240063
   6     1.01278539   4.16441901  -1.17715068
   1     0.92288386   4.59399718  -2.16970330
   6     2.21604332   3.69970688  -0.56243540
   1     3.20801825   3.68396394  -1.00127163
   6     2.05944532  -0.03725923  -2.25061773
   1     2.69738736  -0.74804626  -1.73323548
   6     2.46482959   1.25632294  -2.67394848
   1     3.45753343   1.67176128  -2.54125568
   6     0.69454311  -0.21056171  -2.60013397
   1     0.08231664  -1.08207198  -2.38652363
   6     1.35161062   1.87188835  -3.31800772
   1     1.34810842   2.84603986  -3.79567821
   6     0.26344295   0.96428290  -3.27481884
   1    -0.73332982   1.14449073  -3.66219075
   6    -1.78252539   0.33369020   2.06393740
   1    -2.12073177   0.07699476   3.08219851
   1    -1.00649359   1.10875855   2.21749600
   6    -1.16704678  -0.90257506   1.38350889
   1    -1.76293674  -1.79154744   1.64979996
   1    -1.23408793  -0.82732633   0.28425644
   6     1.34277880  -0.18026679   1.19435566
   6     0.31311714  -1.19602177   1.72836248
   1     1.20080546   0.85262913   1.56176659
   1     1.50955085  -0.29338413   0.09722365
   1     0.56292702  -2.15816909   1.24585548
   6     0.48947921  -1.38594780   3.24455441
   1    -0.25227280  -2.10291441   3.62696076
   1     1.48767862  -1.76910251   3.49565371
   1     0.34948945  -0.43966622   3.78615402
  17    -1.74907503   1.52604307  -1.03063958
  13    -3.23218611   1.28574636   1.06272936
   6    -3.59693177   3.19005417   1.57083910
   1    -2.67843130   3.67640721   1.94429924
   1    -3.89600524   3.75691270   0.67166249
   6    -4.70447466   3.32111188   2.63992950
   1    -4.43652772   2.79715803   3.57091314
   1    -5.65420611   2.88699053   2.29177791
   1    -4.91083198   4.36928529   2.91096518
   6    -4.74350939   0.30880024   0.19143840
   1    -5.55070468   0.28427913   0.94874487
   1    -5.14146474   0.95001325  -0.61506890
   6    -4.50398493  -1.11567096  -0.33890091
   1    -4.16242265  -1.79230728   0.45858025
   1    -3.73178382  -1.13254168  -1.12319001
   1    -5.41342878  -1.56219788  -0.77339035
  17     4.25170137   0.93570548   0.18397852
  13     3.35555663  -0.56858077   1.66933726
   6     3.92538815   0.01077424   3.49969871
   1     3.54955527  -0.71510603   4.24186087
   1     5.02503344  -0.09798616   3.52387592
   6     3.54977271   1.43585301   3.93981966
   1     2.45776837   1.58909779   3.94490900
   1     3.98567235   2.18934183   3.26424116
   1     3.90592657   1.67909878   4.95458675
   6     3.88109633  -2.39672711   1.03118400
   1     3.37412665  -2.62581807   0.07546574
   1     4.95405361  -2.33172997   0.77515520
   6     3.66296165  -3.56255636   2.01538508
   1     2.59589555  -3.71691348   2.24000397
   1     4.16589306  -3.37747242   2.97697234
   1     4.04773969  -4.52143679   1.63018263
68
TS(26-27), PBE, ν = 132.04i cm^-1
  40     0.77607618   1.71960530  -0.86518752
   6     0.83973263   3.35624517   1.11331770
   1     0.61946291   3.02048410   2.12237047
   6    -0.09702725   3.87940511   0.18932165
   1    -1.16539709   3.97750658   0.35223093
   6     2.12901476   3.37848101   0.50101973
   1     3.05816624   3.00757887   0.92782863
   6     0.59979762   4.20724256  -1.00559442
   1     0.15786423   4.63773858  -1.89982915
   6     1.98172342   3.91819862  -0.79932001
   1     2.78670179   4.08668203  -1.50694440
   6     2.18946895   0.06028404  -2.20567441
   1     2.80169696  -0.65790453  -1.66732579
   6     2.59646341   1.37805938  -2.53942791
   1     3.56718988   1.80249260  -2.30552896
   6     0.86028789  -0.12397174  -2.66403763
   1     0.25676125  -1.01893655  -2.54412641
   6     1.52063691   1.99971208  -3.24373790
   1     1.52466808   2.99968827  -3.66647003
   6     0.45359418   1.07209407  -3.31982162
   1    -0.51513557   1.24882931  -3.77439092
   6    -1.70210534   0.45988787   1.96253822
   1    -1.92177484   0.63250170   3.03210220
   1    -0.94698293   1.24263773   1.73389094
   6    -1.03985436  -0.92448149   1.80501157
   1    -1.43149337  -1.56724501   2.61317200
   6     1.38248950  -0.08744168   1.05994792
   6     0.49059281  -0.85608950   2.05221492
   1     1.38900253   1.00574921   1.24305185
   1     1.30393510  -0.45287343   0.02051826
   1     0.87121243  -1.89275060   2.09306776
   1     0.66417705  -0.43208052   3.05335337
  17    -1.73945796   1.54162308  -1.20057402
  13    -3.22172842   1.24139605   0.91151737
   6    -3.57339024   3.14264082   1.46354604
   1    -2.72373450   3.53248405   2.05204736
   1    -3.64274796   3.78235687   0.56514283
   6    -4.86760401   3.30788832   2.29065329
   1    -4.83883427   2.71120754   3.21602815
   1    -5.75239540   2.97770056   1.72593837
   1    -5.04851262   4.35286526   2.59072948
   6    -4.82405030   0.40345493   0.05676097
   1    -5.58205541   0.37928527   0.86352530
   1    -5.19539384   1.17952791  -0.63813387
   6    -4.80799280  -0.95631070  -0.65761590
   1    -4.58000946  -1.77725056   0.03831252
   1    -4.05228336  -0.99255720  -1.45665202
   1    -5.77953279  -1.19365264  -1.12102449
  17     4.58034166   0.89154231   0.27518566
  13     3.39203944  -0.59759386   1.51241940
   6     3.72409078  -0.20481140   3.44680353
   1     3.16859974  -0.93525881   4.06149009
   1     4.79113102  -0.42252833   3.63332697
   6     3.40888526   1.22320543   3.92427225
   1     2.34017730   1.46883883   3.80140207
   1     3.98267603   1.97102935   3.35502387
   1     3.64393010   1.38062334   4.98990237
   6     3.74878216  -2.44256468   0.80054417
   1     3.03320300  -2.68942691  -0.00577317
   1     4.73819032  -2.41141963   0.31142570
   6     3.73507282  -3.57150373   1.85095442
   1     2.75066521  -3.67313841   2.33432012
   1     4.46101462  -3.37942755   2.65534335
   1     3.98288704  -4.55541290   1.41932393
   6    -1.34016762  -1.66460305   0.49561548
   1    -2.41891085  -1.82261723   0.37288070
   1    -0.99744265  -1.10410527  -0.38638701
   1    -0.84820372  -2.64966787   0.48099521
68
TS(27-28), PBE, ν = 48.61i cm^-1
  40     1.25235159   1.81244807  -1.03892477
   6     0.11921615   3.89710146  -0.10002492
   1    -0.80690577   3.75373857   0.44658589
   6     0.23924877   4.05652278  -1.51087145
   1    -0.58464746   4.09165660  -2.21684799
   6     1.41711941   3.88524393   0.45347444
   1     1.66670544   3.73624118   1.50011442
   6     1.62290912   4.20516046  -1.81300481
   1     2.05066876   4.40166676  -2.78992996
   6     2.35144873   4.07926144  -0.60861455
   1     3.42974058   4.12287259  -0.50610596
   6     2.43231335  -0.05484812  -2.32106435
   1     3.09333654  -0.70078728  -1.75154999
   6     2.79081758   1.18963739  -2.91440104
   1     3.78093998   1.63447592  -2.90895528
   6     1.05250363  -0.26429937  -2.54130224
   1     0.46552530  -1.10498360  -2.18368475
   6     1.62705742   1.72276907  -3.53847725
   1     1.57238876   2.63211803  -4.12604969
   6     0.55082605   0.83749047  -3.29209384
   1    -0.47676376   0.97269948  -3.61079125
   6    -2.29167753  -0.55477752   2.23699877
   1    -3.28431586  -1.01666131   2.41169047
   1    -1.99583870  -0.15388856   3.22535711
   6    -1.31888601  -1.69032826   1.86525776
   1    -1.46181018  -2.51178975   2.59605461
   6     0.73689753  -0.14771242   1.15831446
   6     0.16942365  -1.30926530   2.03764454
   1     0.21770843   0.77671825   1.46995622
   1     0.40676134  -0.38458121   0.13006874
   1     0.76196941  -2.22471978   1.85256935
   1     0.33359845  -1.04747472   3.09689617
  17    -1.35109825   1.29750641  -0.91852272
  13    -2.80756694   1.05827906   1.14045755
   6    -2.52711055   2.79682493   2.11488337
   1    -1.48373988   2.89361156   2.46548417
   1    -2.71605605   3.65626822   1.44661585
   6    -3.46928264   2.90379421   3.33531177
   1    -3.31274916   2.07460451   4.04305675
   1    -4.52701491   2.86763583   3.03195639
   1    -3.32924937   3.83890481   3.90201715
   6    -4.51769821   0.95364388   0.09719232
   1    -5.32188044   1.09468660   0.84525915
   1    -4.58221369   1.84164400  -0.55567833
   6    -4.80455964  -0.31908780  -0.71733098
   1    -4.80600364  -1.21586282  -0.07895910
   1    -4.04203175  -0.48502861  -1.49393922
   1    -5.78203873  -0.28652665  -1.22689612
  17     3.55803445   1.43132908   0.23388058
  13     2.70633100  -0.33482808   1.61014966
   6     3.19293286   0.26439233   3.45310431
   1     2.87916826  -0.53303394   4.15109890
   1     4.29451679   0.28727574   3.52750928
   6     2.61504527   1.61217119   3.91909778
   1     1.51479357   1.62574487   3.86778485
   1     2.97949808   2.44075595   3.29115729
   1     2.89019290   1.85654379   4.95807470
   6     3.57736529  -1.98501212   0.86992880
   1     2.91662592  -2.45484972   0.11872268
   1     4.48371483  -1.67818036   0.31736497
   6     3.97118234  -3.03807465   1.92712292
   1     3.09438240  -3.41274379   2.47746634
   1     4.65768544  -2.61715781   2.67697704
   1     4.47173053  -3.91483132   1.48483230
   6    -1.61051564  -2.29319067   0.48497640
   1    -2.64272232  -2.66838424   0.43696516
   1    -1.50537039  -1.54303230  -0.31331210
   1    -0.93674420  -3.13634903   0.26471287
67
TS''(6-7), PBE, ν = 40.74i cm^-1
  40    -2.29361557   0.92362472  -0.50746152
   6    -2.85044929   3.27631994   0.24772128
   1    -3.78126791   3.41472994   0.78979266
   6    -2.68986665   3.35325856  -1.15381688
   1    -3.47321338   3.54415440  -1.88073130
   6    -1.58675561   2.93939869   0.82037549
   1    -1.37229327   2.83707447   1.88011127
   6    -1.32171529   3.08845535  -1.45667944
   1    -0.88456996   3.07945846  -2.44890286
   6    -0.64162846   2.85250182  -0.23957693
   1     0.42077758   2.66078335  -0.13588765
  17    -2.41248285   0.78157472  -3.17117284
   6    -0.05755507  -0.20351423  -0.02803338
   1     0.83775700   0.38956066   0.12260019
   6    -0.50580144  -0.72742137  -1.26497309
   1    -0.04238413  -0.56802874  -2.23257012
   6    -0.96649158  -0.61685483   0.98376505
   1    -0.88670548  -0.39867108   2.04419815
   6    -1.68034783  -1.49454479  -1.01674117
   1    -2.28102946  -1.99284566  -1.77113180
   6    -1.96236942  -1.43249421   0.36682598
   1    -2.80919631  -1.89573765   0.86523837
  17    -4.74933970   0.28784710  -1.08729691
  13    -0.82485569   1.26255943  -5.06309232
   6     0.98937978   0.61029299  -4.48527940
   1     1.55348781   0.55293278  -5.43667715
   1     0.94163381  -0.44143046  -4.14919307
   6    -1.78362182   0.11719100  -6.39647414
   1    -1.76325492  -0.93400456  -6.06199130
   1    -2.84950957   0.39905929  -6.42875117
   6    -0.98621363   3.25132872  -5.29410278
   1    -0.51858295   3.81097491  -4.46427446
   1    -0.33831095   3.47995426  -6.16309225
   6    -1.17931939   0.22148960  -7.81260955
   1    -0.12598202  -0.10011488  -7.83185181
   1    -1.71659178  -0.39982772  -8.54837721
   1    -1.20248897   1.25560785  -8.19142321
   6     1.80164422   1.45791774  -3.49010532
   1     2.81986030   1.06964030  -3.31903621
   1     1.90844584   2.49510306  -3.84247165
   1     1.31295211   1.51373006  -2.50308925
   6    -2.39968457   3.79878139  -5.56414164
   1    -2.85765009   3.31092158  -6.43781013
   1    -3.07738509   3.61074541  -4.71667315
   1    -2.41003088   4.88444664  -5.75620554
  13    -5.51531897   0.68292843   1.09485936
   6    -6.52670939   2.40622972   0.97089648
   1    -6.66521576   2.81514109   1.98773329
   1    -5.94598331   3.16966536   0.42454532
   6    -7.90660628   2.25639646   0.29636974
   1    -8.54857870   1.55116597   0.84521388
   1    -7.81679106   1.87325517  -0.73178087
   1    -8.45193563   3.21206888   0.23852505
   6    -6.54330716  -0.95546814   1.60514678
   1    -6.94443190  -0.78765027   2.62178802
   1    -7.43262048  -0.99796182   0.95231339
   6    -5.81072431  -2.30668317   1.55668723
   1    -4.95302029  -2.33309620   2.24888000
   1    -5.42464029  -2.52083200   0.54774207
   1    -6.46127458  -3.15173925   1.83466626
   6    -3.76781795   0.73509572   2.20319537
   1    -3.70956823  -0.29959454   2.58165090
   1    -2.72498919   0.95234065   1.90673172
   6    -4.07682770   1.69378003   3.37673975
   1    -5.06238512   1.48018352   3.81850554
   1    -4.10251194   2.74664281   3.05986137
   1    -3.33640838   1.61028871   4.18870054
67
TS'(6-7), PBE, ν = 37.96i cm^-1
  40    -2.54502619   1.07121260  -1.07401168
   6    -3.02963380   3.33968608  -0.03158403
   1    -3.57533418   3.36497064   0.90540134
   6    -3.60866129   3.38269803  -1.33563386
   1    -4.67095385   3.43702507  -1.55532694
   6    -1.62705650   3.24209555  -0.17955270
   1    -0.90473273   3.21608179   0.62975676
   6    -2.56025379   3.32562698  -2.28079141
   1    -2.66876545   3.32261057  -3.35965453
   6    -1.33134892   3.20190527  -1.57465824
   1    -0.34556013   3.12771454  -2.02445059
  17    -2.19190913   0.50341815  -3.56142912
   6    -0.35407841   0.45754059  -0.01615444
   1     0.42063128   1.21298242   0.06440163
   6    -0.50516020  -0.45448572  -1.08679141
   1     0.09913548  -0.48686490  -1.98715652
   6    -1.37622283   0.18587149   0.94410085
   1    -1.53305262   0.70720455   1.88376581
   6    -1.61025016  -1.30271498  -0.78915868
   1    -1.99009638  -2.09465404  -1.42781530
   6    -2.12868138  -0.92350410   0.47164033
   1    -2.98672006  -1.36382392   0.96778026
  17    -4.74369614   0.80139739   0.33571830
  13    -0.35807017   1.01085054  -5.29577254
   6     1.36175427   0.50242652  -4.39135289
   1     2.06139919   0.33401368  -5.23299274
   1     1.26912010  -0.49478700  -3.92453508
   6    -1.06938641  -0.28219027  -6.64471709
   1    -1.05185522  -1.30381051  -6.22897070
   1    -2.13062137  -0.05989431  -6.84807959
   6    -0.64965090   2.96606374  -5.63054627
   1    -0.51812441   3.54919171  -4.70178782
   1     0.19324293   3.28899174  -6.27134164
   6    -0.27378992  -0.24980965  -7.96745832
   1     0.78350989  -0.51776673  -7.81447649
   1    -0.67478354  -0.94985105  -8.71885819
   1    -0.28431441   0.75119410  -8.42736760
   6     2.00669887   1.49751942  -3.41102135
   1     3.00036050   1.17517100  -3.05759318
   1     2.13479624   2.48951945  -3.87021319
   1     1.38584176   1.64674059  -2.51210691
   6    -1.97540765   3.34991734  -6.31390190
   1    -2.08269628   2.84925083  -7.28776167
   1    -2.85063383   3.04383885  -5.71793624
   1    -2.06727116   4.43351503  -6.49563327
  13    -6.35542610  -0.76027421  -0.79866023
   6    -8.06271362   0.26965010  -0.70831962
   1    -8.86556258  -0.40237295  -1.06525652
   1    -8.30821609   0.45917994   0.35140960
   6    -8.10996361   1.59060033  -1.49789236
   1    -7.90703760   1.43144184  -2.56834036
   1    -7.35475198   2.30400717  -1.13158072
   1    -9.08726205   2.09547370  -1.42678280
   6    -5.16532380  -0.55953491  -2.41039769
   1    -5.12214208   0.53231390  -2.59620428
   1    -4.17924157  -0.86308195  -1.98371605
   6    -5.37373396  -1.29918385  -3.73330021
   1    -6.32738944  -1.00493182  -4.19653556
   1    -5.40641311  -2.38831277  -3.58219206
   1    -4.57758479  -1.09151465  -4.46780227
   6    -6.20447990  -2.46354311   0.23722879
   1    -6.74502517  -3.23666888  -0.34089228
   1    -5.15324036  -2.80423075   0.23903867
   6    -6.74927805  -2.43750530   1.67870582
   1    -7.81234553  -2.15424419   1.70065991
   1    -6.21509062  -1.70289234   2.30147120
   1    -6.66412809  -3.41358974   2.18373908
58
TS(8-15), PBE, ν = 719.08i cm^-1
  40     4.41234777  -0.24254273  -2.95275123
   6     4.91286251   2.21759172  -3.44004575
   1     5.18920953   2.85508547  -2.60493375
   6     3.59369579   1.99337792  -3.90481957
   1     2.68902594   2.40579316  -3.47101845
   6     5.80554147   1.44502339  -4.24034877
   1     6.88539686   1.41194073  -4.14236000
   6     3.65596166   1.06458687  -4.97461109
   1     2.80987163   0.69733313  -5.54760940
   6     5.02813540   0.73722707  -5.19224009
   1     5.41013143   0.07754523  -5.96460833
   6     4.13134992  -2.64349085  -2.15253377
   1     4.18178834  -2.81208956  -1.08063160
   6     5.22676122  -2.64958034  -3.06095375
   1     6.26281104  -2.85946264  -2.81740098
   6     2.95100074  -2.34856419  -2.88505004
   1     1.95740267  -2.23502693  -2.46425575
   6     4.72225474  -2.33621844  -4.34980345
   1     5.30351926  -2.28352875  -5.26490200
   6     3.31145278  -2.14847122  -4.23902646
   1     2.63184466  -1.91016046  -5.05168031
  17     2.76580735   0.41647935  -1.18297717
   6     6.34931002  -0.12298136  -1.66123375
   6     7.72746688   0.30531541  -1.73034135
   1     5.65936693   0.69570386  -1.30218667
   1     6.20658999  -1.00334304  -1.01873036
   1     7.90922334   1.36218081  -1.95407756
   1     8.42403228  -0.09169792  -0.97763238
   1     8.92005091  -0.32283164  -2.76939843
  40    11.57708442  -1.14637813  -2.26411695
   6    12.37216832   1.19038579  -2.75640992
   1    12.38269125   1.51328564  -3.79320107
   6    13.44736834   0.55871310  -2.07591461
   1    14.40290572   0.28960779  -2.51300136
   6    11.28521678   1.32153736  -1.83949905
   1    10.32517587   1.78446258  -2.04250865
   6    13.02257974   0.27066913  -0.75484510
   1    13.61956407  -0.20924968   0.01518964
   6    11.68501899   0.74728419  -0.60632168
   1    11.08331394   0.69706592   0.29581551
   6    10.66579738  -3.48961411  -2.23852564
   1    10.43674963  -3.94622739  -3.19676333
   6     9.78363286  -2.70152826  -1.44033297
   1     8.74970500  -2.45825443  -1.66910690
   6    11.91580860  -3.56679913  -1.56647242
   1    12.80317976  -4.06995826  -1.93548015
   6    10.49734396  -2.28027978  -0.28935792
   1    10.10029690  -1.67428626   0.51919372
   6    11.81917246  -2.81249476  -0.37095448
   1    12.60718053  -2.68159036   0.36493651
  17    13.08240621  -1.93362573  -4.11541959
   6     9.53481295  -0.51028900  -3.79930639
   6     8.59867432  -1.39507190  -4.63379205
   1     9.57600623   0.50529826  -4.22023926
   1    10.57494173  -0.91433838  -4.05877538
   1     7.57116051  -1.01560271  -4.56846746
   1     8.59425654  -2.43231323  -4.27142743
   1     8.90245662  -1.41410777  -5.68971164
51
TS(9'-10), PBE, ν = 120.51i cm^-1
  40    -1.39431330  -0.48473525  -0.01768371
   6    -0.69707621  -1.54984656   2.19378678
   1     0.36075769  -1.69257800   2.38699263
   6    -1.57698832  -2.46644802   1.55000107
   1    -1.31370297  -3.44994986   1.16956332
   6    -1.44849003  -0.40352334   2.55504156
   1    -1.05093235   0.47699794   3.04796183
   6    -2.87076025  -1.88147944   1.52220254
   1    -3.76872622  -2.33534054   1.11521514
   6    -2.78762953  -0.60134248   2.13078291
   1    -3.60673924   0.10232687   2.24825958
   6    -1.64527985  -0.01444909  -2.53329770
   1    -0.82504861   0.47627144  -3.04938980
   6    -2.73529177   0.63272431  -1.89467598
   1    -2.90517338   1.70256608  -1.84722844
   6    -1.81608047  -1.41712270  -2.37813610
   1    -1.15693748  -2.19136654  -2.75884614
   6    -3.56340146  -0.36640993  -1.32174238
   1    -4.47638881  -0.19305057  -0.75898189
   6    -2.99527041  -1.63731211  -1.62757069
   1    -3.39912968  -2.60622170  -1.35134321
  17     1.90661465   0.84086140   2.45952960
   6    -1.28255309   1.76346442   0.42020041
  13     2.43036241   0.52092649   0.35648206
   6     0.82806142  -1.26063065  -0.56238961
   6     1.54298514  -1.22440295  -1.92961124
   1     0.27929694  -2.23243797  -0.50808633
   1     1.57239874  -1.49724704   0.23235089
   1     2.05429442  -0.26876989  -2.12325760
   1     2.30316428  -2.01597446  -2.02438663
   1     0.83473738  -1.35140787  -2.75766945
   6     4.09865276  -0.55745764   0.23618081
   6     4.19601728  -1.85754931   1.05120193
   1     4.34420350  -0.74873118  -0.82173161
   1     4.87525493   0.14856391   0.58804330
   1     3.49338738  -2.62275601   0.68320797
   1     5.20167770  -2.30476915   1.00575771
   1     3.96055043  -1.68549832   2.11177214
   6     2.13502312   2.08927778  -0.83860870
   6     2.14600555   3.45538675  -0.12634292
   1     1.20432575   1.97639275  -1.41677273
   1     2.95144070   2.05452451  -1.58243295
   1     3.07827278   3.61406171   0.43585888
   1     2.04841936   4.29041998  -0.83857434
   1     1.32257166   3.53992178   0.59673408
   6    -2.40270850   2.63998993   0.98135281
   1    -0.42309128   1.77331331   1.11619653
   1    -0.91670360   2.18903945  -0.53002140
   1    -2.71099588   2.31454190   1.98584527
   1    -2.09606466   3.69564798   1.07179499
   1    -3.30299861   2.62158785   0.34646481
51
TS(9''-10), PBE, ν = 82.46i cm^-1
  40     1.42455989   0.14575670  -0.20876376
   6     1.11389027   2.62534534   0.45141398
   1     0.77791483   2.87209998   1.45481462
   6     0.27898734   2.40057849  -0.67506041
   1    -0.80381349   2.45551992  -0.69826667
   6     2.46367396   2.47583860   0.04059929
   1     3.33981320   2.60063499   0.66703523
   6     1.11041772   2.10209633  -1.78301675
   1     0.76612698   1.89200936  -2.79019033
   6     2.46385648   2.14625835  -1.34059905
   1     3.34432132   1.97824878  -1.95389007
   6     1.55931736  -2.40582359  -0.57565944
   1     1.45735641  -3.06792438   0.27892335
   6     2.77608392  -1.86187401  -1.06272258
   1     3.76491870  -2.04851435  -0.65846115
   6     0.50136005  -1.93099025  -1.39214467
   1    -0.55193114  -2.16776000  -1.28613273
   6     2.47011487  -1.04318769  -2.18084695
   1     3.18711991  -0.49765069  -2.78710345
   6     1.06068326  -1.08234034  -2.38285442
   1     0.50074545  -0.57335672  -3.16005365
  17    -2.25894014   0.37279132  -2.31822753
   6     3.07658316  -0.11945015   1.40200578
  13    -2.70577761   0.14687266  -0.19741286
   6    -0.36375324  -0.17248648   1.30206309
   6    -0.49008206  -1.54515210   1.98130543
   1     0.29536490   0.46971879   1.93755082
   1    -1.30155648   0.40519610   1.44498951
   1    -1.02938123  -2.27183095   1.35884845
   1     0.49805645  -1.97633586   2.19517690
   1    -1.02147506  -1.48623247   2.94599512
   6    -3.57195723  -1.57216722   0.27409213
   6    -3.32368407  -2.83565670  -0.56477919
   1    -3.42359633  -1.77919933   1.34670429
   1    -4.64155590  -1.29204523   0.19385934
   1    -2.31868866  -3.24918313  -0.39202990
   1    -4.03926777  -3.63723802  -0.32389916
   1    -3.40864388  -2.63127122  -1.64173691
   6    -3.29619665   1.82679059   0.69318406
   6    -4.46613453   2.50989670  -0.04677263
   1    -2.46873718   2.54370006   0.81578658
   1    -3.60886017   1.55990813   1.71826724
   1    -5.34133906   1.84733606  -0.12753091
   1    -4.80087860   3.42362470   0.46901695
   1    -4.18436425   2.79403209  -1.07100182
   6     4.58918775   0.02167581   1.20865231
   1     2.75057454   0.58185589   2.19293093
   1     2.85196964  -1.13421594   1.78194158
   1     4.86826770   1.02820596   0.86137050
   1     5.14894538  -0.15972740   2.14164931
   1     4.98040331  -0.68437753   0.46098022
51
10, M062X
40        -1.430277       -0.039246        0.032345
6         -0.618111       -1.343276       -1.991375
1          0.115081       -0.878463       -2.648428
6         -2.027816       -1.272234       -2.099430
1         -2.583699       -0.731178       -2.862049
6         -0.308657       -2.156029       -0.868059
1          0.697374       -2.419419       -0.549251
6         -2.590823       -2.013987       -1.029594
1         -3.652629       -2.140696       -0.824479
6         -1.523903       -2.569625       -0.276061
1         -1.625769       -3.198308        0.604828
6         -2.037145        2.315736        0.853180
1         -1.661489        2.635894        1.822227
6         -3.259782        1.640229        0.622478
1         -3.986049        1.360503        1.381664
6         -1.384648        2.485612       -0.392039
1         -0.422645        2.967763       -0.554064
6         -3.358312        1.376807       -0.765025
1         -4.182711        0.870437       -1.262773
6         -2.194700        1.899498       -1.394191
1         -1.968513        1.865232       -2.457704
17         2.906998       -0.970668       -1.752361
6         -2.038193       -0.762805        2.090410
13         3.119407        0.078146        0.171638
6          0.782077        0.425351        0.619047
6          0.984170        1.371272        1.807642
1          1.131048        0.812637       -0.359265
1          1.115539       -0.610439        0.810472
1          0.322146        1.098276        2.644763
1          2.010769        1.380136        2.214067
1          0.749762        2.408711        1.526418
6          3.772167        1.918800       -0.101055
6          2.884429        2.781906       -1.005899
1          3.951900        2.430431        0.859953
1          4.768865        1.811291       -0.567656
1          1.919902        3.006222       -0.518806
1          3.343285        3.750929       -1.257653
1          2.660887        2.268087       -1.955447
6          3.691322       -1.132434        1.616651
6          5.185588       -1.475406        1.494159
1          3.095152       -2.061388        1.570153
1          3.489037       -0.688376        2.607316
1          5.813238       -0.572237        1.566000
1          5.526229       -2.168790        2.279365
1          5.408264       -1.946962        0.523742
6         -3.367468       -1.472015        2.362018
1         -1.199395       -1.431603        2.373214
1         -1.952797        0.120988        2.750451
1         -3.455356       -2.408093        1.787735
1         -3.499218       -1.735039        3.424313
1         -4.229565       -0.845655        2.078807
35
11, M062X
40         0.013063       -0.104805        0.024143
6         -1.590253        1.823719       -0.488788
1         -1.518207        2.718918        0.124151
6         -2.410908        0.701345       -0.225037
1         -3.069540        0.580377        0.631663
6         -0.858319        1.562122       -1.672223
1         -0.136149        2.229242       -2.138838
6         -2.201961       -0.250476       -1.252872
1         -2.677981       -1.225456       -1.329351
6         -1.240176        0.277221       -2.146966
1         -0.862445       -0.214303       -3.040993
6          1.947881       -0.189395       -1.648765
1          1.766283        0.185845       -2.653463
6          1.744849       -1.519886       -1.207287
1          1.382236       -2.348829       -1.812035
6          2.406612        0.573226       -0.547953
1          2.635765        1.637274       -0.557175
6          2.105185       -1.584384        0.163436
1          2.060926       -2.471205        0.789985
6          2.511196       -0.292933        0.571436
1          2.834176       -0.007256        1.569565
6          0.145364        1.097175        1.945442
1          0.584695        0.382033        2.669417
1         -0.899195        1.250337        2.276849
6         -0.824570       -1.990250        0.992003
1         -0.759084       -2.838013        0.281960
1         -0.070926       -2.214554        1.772399
6         -2.208396       -1.959664        1.648708
1         -3.016343       -1.852864        0.907223
1         -2.303630       -1.115876        2.352955
1         -2.423372       -2.876921        2.222552
6          0.907075        2.423597        2.015768
1          0.841259        2.905178        3.005771
1          1.979310        2.286076        1.799894
1          0.528219        3.153722        1.280354
36
16, M062X
40        -0.119611        0.071168        0.049473
6          1.519024        1.957867        0.750877
1          2.117656        1.813930        1.647833
6          0.214253        2.513188        0.699128
1         -0.354269        2.895684        1.543424
6          1.893432        1.583641       -0.553425
1          2.834173        1.116115       -0.835198
6         -0.199303        2.504249       -0.658449
1         -1.139377        2.891419       -1.041862
6          0.826523        1.914051       -1.434524
1          0.812965        1.767714       -2.511595
6         -2.165981       -0.433153       -1.406849
1         -2.102001       -0.221511       -2.471960
6         -2.593518        0.467289       -0.395343
1         -2.928898        1.489260       -0.549795
6         -1.867155       -1.667756       -0.778411
1         -1.510309       -2.567838       -1.274908
6         -2.526878       -0.197405        0.850618
1         -2.795761        0.224041        1.815307
6         -2.073276       -1.523996        0.608165
1         -1.907070       -2.292746        1.360140
6          0.108363       -0.197097        2.419558
1          0.437106        0.749074        2.850626
1         -0.808863       -0.596452        2.853681
6          1.052383       -1.088030        1.878118
1          2.103231       -0.793359        1.848403
1          0.885359       -2.166112        1.924673
6          1.004002       -1.186638       -1.734387
6          1.405465       -1.925716       -0.624920
1          1.742056       -0.557861       -2.236876
1          0.170651       -1.510034       -2.355548
1          0.774817       -2.770403       -0.328832
6          2.856650       -2.056411       -0.243001
1          2.994414       -2.393743        0.792601
1          3.338422       -2.801998       -0.896902
1          3.396251       -1.106392       -0.375052
36
17, M062X
40        -0.269950        0.049505        0.012502
6          0.686431        2.321359        0.743748
1          1.571377        2.333591        1.373861
6         -0.654880        2.283229        1.203853
1         -0.972564        2.260687        2.244471
6          0.667975        2.331122       -0.669248
1          1.536998        2.347875       -1.321245
6         -1.503857        2.291063        0.071400
1         -2.591215        2.271539        0.089770
6         -0.689283        2.300733       -1.087915
1         -1.041003        2.295331       -2.118007
6         -1.770218       -1.567929       -1.301803
1         -1.608562       -1.647906       -2.374630
6         -2.626637       -0.647665       -0.654650
1         -3.251439        0.095193       -1.145577
6         -1.141315       -2.355660       -0.305698
1         -0.415580       -3.144598       -0.485022
6         -2.519487       -0.858611        0.746481
1         -3.053046       -0.308670        1.519287
6         -1.609304       -1.926095        0.957486
1         -1.313622       -2.334002        1.920150
6          1.191964       -0.695905        1.601315
1          1.797793        0.124548        2.018816
1          0.755113       -1.219425        2.467585
6          2.106819       -1.655784        0.805226
1          2.984816       -1.962233        1.404716
1          1.561376       -2.589915        0.581922
6          1.372093       -0.663827       -1.421900
6          2.584675       -1.047483       -0.530041
1          1.690977        0.034209       -2.215140
1          1.016451       -1.569554       -1.942409
1          3.188150       -1.816178       -1.047636
6          3.515528        0.141509       -0.289288
1          4.376118       -0.151460        0.332811
1          3.902839        0.533684       -1.242577
1          3.000023        0.966757        0.224952
52
18a, M062X
40         1.379704       -0.090039       -0.135744
6          0.746093        2.310409        0.483871
1         -0.298309        2.566377        0.641467
6          1.427525        2.378452       -0.759545
1          0.985044        2.667464       -1.710839
6          1.665238        1.871367        1.465783
1          1.458927        1.723373        2.520251
6          2.765370        1.978793       -0.547727
1          3.545126        1.926568       -1.303713
6          2.910683        1.646751        0.827601
1          3.823546        1.311122        1.314652
6          2.931805       -2.099247        0.076285
1          3.147037       -2.459865        1.079192
6          3.647648       -1.096934       -0.618887
1          4.529128       -0.572977       -0.257428
6          1.867406       -2.533726       -0.754566
1          1.116369       -3.277876       -0.499708
6          3.023641       -0.910416       -1.883792
1          3.335299       -0.214511       -2.659191
6          1.936970       -1.811927       -1.967731
1          1.243814       -1.899230       -2.800109
6         -2.306321        0.327842        1.309064
1         -2.943216        0.908662        1.998290
1         -1.438115        0.984013        1.120167
6         -1.823166       -0.964514        1.987630
1         -2.607020       -1.314271        2.680383
1         -1.700489       -1.783005        1.252198
6          0.737458       -1.046686        1.846511
6         -0.494349       -0.849320        2.764884
1          1.656006       -0.967643        2.468654
1          0.703536       -2.111543        1.554675
1         -0.468411       -1.710914        3.457995
6         -0.457104        0.391927        3.653411
1         -1.287735        0.364728        4.376228
1          0.482312        0.442736        4.227852
1         -0.566970        1.322038        3.077617
17        -0.712266       -0.162956       -1.539482
13        -3.075338        0.114013       -0.508242
6         -3.571165        1.780285       -1.464616
1         -3.574239        1.598930       -2.553999
1         -4.617188        2.036816       -1.212423
6         -2.661140        2.970994       -1.135240
1         -1.615868        2.758326       -1.419776
1         -2.664383        3.191893       -0.053897
1         -2.952468        3.899366       -1.653515
6         -3.848678       -1.643548       -1.006046
1         -4.178648       -1.638825       -2.059190
1         -3.061800       -2.416808       -0.943367
6         -5.022015       -2.038773       -0.093574
1         -5.849304       -1.312508       -0.156816
1         -4.712323       -2.077011        0.964065
1         -5.445307       -3.026144       -0.341485
52
18b, M062X
40         1.480827       -0.109295       -0.080772
6          0.830992       -1.996628        1.523065
1         -0.189280       -2.027534        1.897419
6          1.923219       -1.314339        2.116724
1          1.891897       -0.743658        3.041038
6          1.293275       -2.618838        0.339424
1          0.687799       -3.199966       -0.352589
6          3.059534       -1.509171        1.294241
1          4.059739       -1.126042        1.482034
6          2.667726       -2.313444        0.188670
1          3.311187       -2.651147       -0.620428
6          2.572320        0.669217       -2.230734
1          2.316633        0.136234       -3.144460
6          3.627938        0.353182       -1.346154
1          4.343446       -0.456813       -1.466541
6          1.880309        1.793046       -1.705113
1          1.003278        2.258891       -2.148537
6          3.581131        1.271896       -0.263086
1          4.263575        1.301066        0.583383
6          2.511625        2.173166       -0.497778
1          2.218026        2.997685        0.145155
6          0.276198        1.145963        1.332516
1         -0.531597        0.381880        1.377950
1          0.638695        1.213168        2.370171
6         -0.313978        2.489899        0.874901
1          0.220523        3.297848        1.404686
1         -0.136632        2.669708       -0.199867
6         -2.645069        1.954115       -0.004029
6         -1.831691        2.670363        1.086469
1         -2.385192        2.388810       -0.989015
1         -3.713576        2.224352        0.132178
1         -2.012369        3.756917        0.987027
6         -2.283542        2.276468        2.491476
1         -1.694488        2.794303        3.265728
1         -3.342496        2.536157        2.641353
1         -2.184136        1.192234        2.657465
17        -0.538874       -0.556865       -1.527433
13        -2.752581       -0.013877       -0.296718
6         -2.752863       -1.336063        1.195444
1         -2.035006       -1.100012        2.001000
1         -3.743056       -1.221188        1.679434
6         -2.594567       -2.788919        0.726413
1         -1.637367       -2.943765        0.199561
1         -3.384171       -3.056222        0.006181
1         -2.641088       -3.522395        1.548636
6         -3.905434       -0.543340       -1.824255
1         -3.805640        0.182973       -2.650138
1         -3.562249       -1.509962       -2.234621
6         -5.382434       -0.658469       -1.411687
1         -5.771478        0.297586       -1.022747
1         -5.520196       -1.405413       -0.611677
1         -6.041572       -0.955419       -2.244233
52
19a, M062X
40        -1.401486        0.103053       -0.126912
6         -2.192022       -2.271517        0.308803
1         -1.992240       -3.006057       -0.467904
6         -3.342252       -1.444827        0.386201
1         -4.169582       -1.441727       -0.319851
6         -1.341837       -1.942683        1.391695
1         -0.378751       -2.397974        1.611913
6         -3.197036       -0.596082        1.508096
1         -3.910567        0.155253        1.839040
6         -1.953106       -0.897877        2.127653
1         -1.551296       -0.430841        3.023981
6         -1.440999        2.179547        1.316931
1         -1.638494        2.065061        2.380283
6         -2.418073        2.362770        0.298598
1         -3.494810        2.418243        0.443323
6         -0.167161        2.177810        0.704497
1          0.787764        2.052678        1.213876
6         -1.736100        2.501314       -0.936776
1         -2.200745        2.627839       -1.911058
6         -0.351775        2.371116       -0.691542
1          0.436590        2.400553       -1.441409
6          3.652364       -1.578283        0.013612
1          4.416321       -1.945780        0.719699
1          4.120602       -1.625755       -0.984467
6          2.426074       -2.507368        0.063823
1          2.662165       -3.517343       -0.317008
1          2.119002       -2.643355        1.117868
6          0.794202       -0.571840       -0.182375
6          1.214190       -1.957123       -0.714415
1          1.052166       -0.453597        0.891109
1          1.259551        0.237695       -0.780144
1          0.387504       -2.674594       -0.570752
6          1.497573       -1.894326       -2.215325
1          1.760888       -2.889929       -2.603364
1          0.621830       -1.527372       -2.770347
1          2.339812       -1.216705       -2.425539
17        -1.960200       -0.358141       -2.448958
13         3.131276        0.287204        0.461901
6          3.415657        1.811428       -0.783408
1          2.755719        2.649092       -0.486777
1          4.435977        2.189114       -0.577107
6          3.279212        1.535676       -2.285998
1          2.257399        1.217266       -2.557883
1          3.950792        0.723334       -2.607905
1          3.514216        2.415748       -2.906012
6          2.925748        0.797354        2.384888
1          3.923408        0.616426        2.829909
1          2.775826        1.888199        2.480095
6          1.878898        0.055640        3.227996
1          1.980313       -1.038482        3.131961
1          0.851242        0.307702        2.908984
1          1.942299        0.293562        4.301828
52
19b, M062X
40         1.547127       -0.156587       -0.127659
6          0.595241       -2.389080       -0.928546
1         -0.094880       -2.376920       -1.769974
6          0.239984       -2.265145        0.441434
1         -0.768507       -2.156827        0.833978
6          2.000102       -2.508704       -1.007778
1          2.581652       -2.586896       -1.922735
6          1.428079       -2.296465        1.205618
1          1.491795       -2.229471        2.289444
6          2.524111       -2.430964        0.307256
1          3.575441       -2.493148        0.579856
6          3.490304        1.231503        0.709904
1          4.422571        1.160933        0.153585
6          3.096382        0.409122        1.791604
1          3.683027       -0.395199        2.229664
6          2.439771        2.151849        0.453939
1          2.430069        2.896018       -0.338766
6          1.794680        0.808577        2.195345
1          1.209488        0.372446        3.002540
6          1.399426        1.897014        1.376162
1          0.451745        2.427292        1.432731
6         -0.625920        0.564523       -0.361252
1         -1.093443       -0.275358       -0.908651
1         -1.020355        0.611511        0.676272
6         -0.792662        1.884232       -1.136609
1          0.040268        2.577741       -0.925063
1         -0.706818        1.648986       -2.209631
6         -3.327291        1.702823       -1.098046
6         -2.118243        2.631812       -0.883487
1         -3.397803        1.440748       -2.169453
1         -4.255930        2.247380       -0.854662
1         -2.153246        3.462191       -1.611525
6         -2.130469        3.262202        0.509825
1         -1.314843        3.994587        0.623885
1         -3.080537        3.784484        0.697355
1         -2.021712        2.502389        1.302302
17         2.255504        0.427932       -2.379200
13        -3.138458        0.019001       -0.062527
6         -3.410420       -0.062005        1.909674
1         -3.315134        0.933313        2.375982
1         -4.472228       -0.340698        2.055788
6         -2.533885       -1.076266        2.657984
1         -1.463104       -0.807286        2.602089
1         -2.634596       -2.088477        2.230603
1         -2.783288       -1.155184        3.728467
6         -3.295015       -1.740714       -0.983205
1         -2.992293       -1.642855       -2.041831
1         -2.613131       -2.491852       -0.543250
6         -4.735256       -2.278946       -0.909407
1         -5.452924       -1.579554       -1.369354
1         -5.055270       -2.424397        0.135500
1         -4.858245       -3.246486       -1.422010
51
1, M062X
40         1.264365       -0.046596       -0.074684
6          1.477707       -2.546656       -0.499493
1          1.218143       -2.910041       -1.491577
6          0.582554       -2.404443        0.588596
1         -0.482268       -2.630946        0.575660
6          2.755518       -2.099590       -0.081857
1          3.656221       -2.084694       -0.689500
6          1.298215       -1.849650        1.675202
1          0.885271       -1.618812        2.654741
6          2.646780       -1.657762        1.259525
1          3.454486       -1.257205        1.868912
6          0.495208        2.352666        0.247530
1         -0.281632        2.727265       -0.416077
6          1.889495        2.416668        0.029006
1          2.381204        2.864606       -0.830248
6          0.273869        1.680118        1.480546
1         -0.696915        1.470172        1.925814
6          2.536979        1.771778        1.115261
1          3.611559        1.647139        1.236362
6          1.535583        1.335816        2.021248
1          1.706612        0.818607        2.962504
17        -0.831197       -0.171869       -1.469684
6          2.603343        0.264877       -1.867525
6          4.086782        0.619923       -1.762025
1          2.479527       -0.652530       -2.471356
1          2.068974        1.060685       -2.422023
1          4.651171       -0.131789       -1.185780
1          4.570546        0.696002       -2.749204
1          4.240581        1.586420       -1.256186
13        -2.903743        0.057732       -0.030957
6         -2.370735       -0.755636        1.723107
6         -3.103948       -0.058431        2.883001
1         -1.282351       -0.707994        1.908567
1         -2.619625       -1.832613        1.728775
1         -4.197835       -0.108101        2.755565
1         -2.876832       -0.497437        3.868332
1         -2.850131        1.014217        2.936731
6         -4.062842       -1.035169       -1.212297
6         -3.637132       -2.506557       -1.312852
1         -5.102892       -0.977760       -0.839974
1         -4.090899       -0.584093       -2.220225
1         -3.647506       -2.996732       -0.325256
1         -4.290377       -3.100401       -1.972912
1         -2.611079       -2.599168       -1.707237
6         -3.104762        2.038373       -0.039347
6         -3.063692        2.686179       -1.430626
1         -2.376236        2.531337        0.630816
1         -4.087301        2.249740        0.425939
1         -3.830523        2.253707       -2.092967
1         -3.233755        3.775065       -1.405036
1         -2.095237        2.515425       -1.930735
45
20, M062X
6         -0.727677        0.364948       -0.128356
1         -0.902685        0.815737       -1.120975
1         -0.792036        1.205074        0.588861
6         -1.820695       -0.668500        0.173971
1         -1.723104       -1.059744        1.203402
1         -1.683747       -1.557965       -0.473786
13        -3.675037       -0.032138       -0.072261
6         -4.013310        1.750197       -0.853061
1         -3.414440        2.496138       -0.298512
1         -3.578333        1.759063       -1.870708
6         -5.485532        2.179898       -0.906910
1         -5.928057        2.230559        0.100377
1         -6.094144        1.464801       -1.482538
1         -5.621095        3.169592       -1.370808
6         -5.190313       -1.195714        0.429876
1         -5.868883       -0.622499        1.088557
1         -5.790860       -1.377643       -0.481655
6         -4.812606       -2.530152        1.086656
1         -4.261244       -2.374806        2.027374
1         -4.159227       -3.130849        0.434361
1         -5.692011       -3.149070        1.324812
6          1.718539        0.913614       -0.571793
6          0.715781       -0.161972       -0.110075
1          1.481228        1.221735       -1.605374
1          1.588273        1.815472        0.055377
1          0.760067       -1.012575       -0.816715
6          1.103827       -0.685648        1.275019
1          0.414608       -1.459005        1.642443
1          2.111455       -1.146824        1.273341
1          1.118207        0.139423        2.007272
13         3.563446        0.219420       -0.402653
6          4.096614       -1.386196       -1.426034
1          3.267180       -2.116303       -1.417813
1          4.189291       -1.088859       -2.488127
6          5.398708       -2.051462       -0.958337
1          5.316939       -2.412747        0.079156
1          6.242933       -1.344230       -0.979652
1          5.681334       -2.915266       -1.580694
6          4.874831        1.057162        0.814819
1          5.292098        0.262322        1.461090
1          5.738683        1.397261        0.213037
6          4.340130        2.212898        1.670094
1          3.500555        1.888683        2.305820
1          3.960933        3.035679        1.043717
1          5.106970        2.637734        2.337023
23
21, M062X
6         -1.503558        1.223251        0.249944
1         -1.612712        1.158284        1.349331
1         -2.199722        2.011957       -0.082572
6         -0.035914        1.549581       -0.101843
1          0.384224        2.343462        0.532980
1          0.026214        1.923509       -1.141367
6         -0.938794       -1.235363        0.080992
6         -1.940563       -0.134634       -0.341300
1         -1.148253       -1.523516        1.131253
1         -1.052327       -2.152897       -0.515893
1         -1.888029       -0.034369       -1.443120
6         -3.381663       -0.466286        0.034545
1         -4.078654        0.319986       -0.295844
1         -3.700885       -1.418786       -0.413483
1         -3.474748       -0.562469        1.128875
13         0.772709       -0.251939        0.003744
6          2.652045       -0.836900        0.023068
1          2.805793       -1.476659        0.910841
1          2.807260       -1.515799       -0.835221
6          3.685176        0.298322       -0.002876
1          3.574931        0.964403        0.866817
1          3.571019        0.927519       -0.899186
1          4.720298       -0.077249        0.002747
52
22a, M062X
40        -1.576496        0.052096        0.062902
6         -1.148749       -2.377182        0.752750
1         -0.456850       -2.576423        1.567760
6         -0.819800       -2.286156       -0.623074
1          0.172791       -2.389628       -1.061187
6         -2.541453       -2.161318        0.891210
1         -3.096968       -2.162690        1.826321
6         -2.009876       -1.996545       -1.335263
1         -2.090199       -1.862973       -2.412239
6         -3.077531       -1.924055       -0.397627
1         -4.123692       -1.735908       -0.628246
6         -3.412839        1.791477       -0.187129
1         -4.253483        1.745211        0.502830
6         -3.323365        1.136850       -1.440541
1         -4.082712        0.497038       -1.884048
6         -2.216028        2.530153        0.006424
1         -1.978343        3.143195        0.871868
6         -2.061963        1.443582       -2.007715
1         -1.680276        1.082983       -2.961252
6         -1.385139        2.317841       -1.116361
1         -0.398739        2.748251       -1.273321
6          0.699922        0.440285        0.141227
1          1.092590       -0.575209        0.320543
1          0.950231        0.850138       -0.849820
6          0.879376        1.404065        1.325152
1          1.942677        1.587089        1.576913
1          0.472501        2.390082        1.043560
6         -1.350855        0.551169        2.289431
6          0.143062        0.889958        2.581626
1         -1.675607       -0.257194        2.965999
1         -1.981899        1.419266        2.543156
1          0.192679        1.692230        3.338585
6          0.889373       -0.309156        3.168126
1          1.921150       -0.036333        3.439476
1          0.385845       -0.681026        4.072772
1          0.949937       -1.144456        2.452226
17         2.283316       -0.974995       -2.466670
13         2.943440        0.028599       -0.618564
6          3.638736       -1.257163        0.705513
1          4.719325       -1.384177        0.510157
1          3.580900       -0.811724        1.715309
6          2.953547       -2.628883        0.685636
1          3.052124       -3.108276       -0.300335
1          1.869747       -2.550146        0.887668
1          3.362766       -3.321325        1.438258
6          3.677037        1.845105       -0.854087
1          4.164742        1.883685       -1.844087
1          2.853492        2.580302       -0.907035
6          4.678802        2.258347        0.234780
1          5.527010        1.557446        0.287243
1          4.215480        2.266832        1.234791
1          5.097986        3.262776        0.064308
52
22b, M062X
40         1.572488        0.005200        0.080961
6          1.228320       -1.400313        2.197548
1          0.624256       -0.987513        3.002299
6          2.627111       -1.233430        2.039827
1          3.281436       -0.671172        2.702299
6          0.752247       -2.184054        1.119274
1         -0.279439       -2.479316        0.934817
6          3.015523       -1.909439        0.856826
1          4.026307       -1.972912        0.458987
6          1.852510       -2.492353        0.282304
1          1.806411       -3.079465       -0.632390
6          1.498798        0.109873       -2.460528
1          0.687739       -0.427619       -2.949839
6          2.765499       -0.419976       -2.121193
1          3.107511       -1.432415       -2.324272
6          1.457855        1.457978       -2.014419
1          0.620348        2.141875       -2.133280
6          3.500220        0.590027       -1.446438
1          4.510964        0.494351       -1.054219
6          2.693312        1.756078       -1.393368
1          2.972165        2.705721       -0.944310
6          1.734833        1.785016        1.495924
1          1.584080        1.444309        2.534645
1          2.693634        2.330836        1.491838
6          0.577297        2.720201        1.089233
1          0.493802        3.587539        1.770182
1          0.774139        3.148338        0.091070
6         -0.657780        0.668051        0.245753
6         -0.780164        1.983043        1.047257
1         -1.092967       -0.203242        0.767407
1         -0.913100        0.758361       -0.820842
1         -1.511629        2.652399        0.560072
6         -1.295517        1.696403        2.458371
1         -1.354104        2.620204        3.052760
1         -2.297647        1.241327        2.429894
1         -0.629207        0.997547        2.988902
17        -1.705616       -1.754126       -1.690206
13        -2.765455       -0.250512       -0.452887
6         -3.614206       -1.106034        1.110266
1         -2.867107       -1.663896        1.703792
1         -4.027210       -0.338284        1.788842
6         -4.737302       -2.057942        0.664290
1         -4.348902       -2.852051        0.007426
1         -5.515563       -1.522216        0.095587
1         -5.239262       -2.548192        1.513444
6         -3.650564        1.214761       -1.428305
1         -2.903128        1.853933       -1.930945
1         -4.250389        0.772940       -2.243790
6         -4.554578        2.062971       -0.520066
1         -3.985610        2.534514        0.298374
1         -5.334762        1.446389       -0.045535
1         -5.066371        2.871308       -1.065941
52
23a, M062X
40         1.161480       -0.197585       -0.026083
6          1.192465        2.035914       -1.264620
1          0.288884        2.641128       -1.297457
6          1.567265        1.060701       -2.227622
1          0.981485        0.768088       -3.094455
6          2.216270        2.100138       -0.288408
1          2.243711        2.761216        0.569910
6          2.798807        0.504693       -1.832672
1          3.341408       -0.276151       -2.360538
6          3.197452        1.136008       -0.619201
1          4.107890        0.937695       -0.057660
6          2.531850       -1.804542        1.388102
1          3.094233       -1.387275        2.219849
6          2.988349       -1.944686        0.058056
1          3.973534       -1.666096       -0.307681
6          1.204352       -2.310382        1.446810
1          0.571549       -2.339297        2.331078
6          1.934225       -2.492947       -0.716891
1          1.954737       -2.702608       -1.784028
6          0.841239       -2.740829        0.155356
1         -0.123993       -3.144535       -0.140548
6         -1.352084        0.359877        0.894859
1         -0.820662        1.042945        0.189979
1         -0.834494       -0.622731        0.987814
6         -1.357097        1.009076        2.274130
1         -2.167326        1.752418        2.355870
1         -1.569175        0.236149        3.031184
6          1.145739        0.741323        2.132254
6         -0.001972        1.679917        2.568857
1          2.121726        1.215474        2.348772
1          1.094266       -0.124825        2.813760
1          0.077001        1.821518        3.662551
6          0.036795        3.081367        1.959136
1         -0.747854        3.711511        2.404448
1          1.002282        3.576535        2.147228
1         -0.133465        3.069317        0.870979
17        -0.876250       -0.876084       -1.774902
13        -2.786824       -0.248958       -0.398961
6         -3.649226        1.221320       -1.406448
1         -4.069386        0.829660       -2.349440
1         -4.518177        1.598258       -0.836461
6         -2.689213        2.380314       -1.708259
1         -1.829211        2.032542       -2.306389
1         -2.285465        2.820379       -0.778842
1         -3.162027        3.201999       -2.270135
6         -3.723591       -1.928513        0.066937
1         -4.185412       -2.372957       -0.831702
1         -2.988290       -2.674091        0.422045
6         -4.797898       -1.711604        1.145894
1         -5.572469       -1.005024        0.805460
1         -4.366144       -1.288886        2.068890
1         -5.315736       -2.641932        1.431037
52
23b, M062X
40         1.309727       -0.092567       -0.054884
6          1.335087       -1.044536        2.331873
1          0.725049       -0.563102        3.093020
6          2.674024       -0.701878        1.995534
1          3.267489        0.082374        2.458663
6          0.928920       -2.102162        1.494092
1         -0.053618       -2.567254        1.477798
6          3.091932       -1.563832        0.956816
1          4.073396       -1.566107        0.488808
6          2.003959       -2.411166        0.619295
1          1.992644       -3.174467       -0.155532
6          1.646966       -0.212399       -2.594713
1          1.019343       -0.898835       -3.155875
6          2.882294       -0.520912       -1.991646
1          3.385698       -1.484166       -2.031855
6          1.336512        1.141994       -2.297221
1          0.450399        1.678683       -2.629807
6          3.344716        0.644241       -1.315120
1          4.272147        0.739561       -0.754461
6          2.397945        1.674668       -1.527176
1          2.468632        2.690559       -1.150532
6          1.430466        1.865759        1.208889
1          1.283361        1.586677        2.265795
1          2.455514        2.275600        1.161743
6          0.403554        2.955376        0.864633
1          0.554986        3.857050        1.486082
1          0.527920        3.283846       -0.183516
6         -1.142640        1.073923        0.359005
6         -1.040519        2.442177        1.026309
1         -0.650168        0.339714        1.044713
1         -0.620081        1.135939       -0.620705
1         -1.716706        3.141777        0.506604
6         -1.483694        2.363781        2.486175
1         -1.437154        3.348641        2.973778
1         -2.516146        1.989686        2.562076
1         -0.841611        1.674066        3.058794
17        -0.827363       -1.518021       -1.080761
13        -2.650843       -0.150646       -0.205875
6         -3.448469       -1.262422        1.226238
1         -2.663996       -1.558982        1.947990
1         -4.160693       -0.650781        1.811366
6         -4.165033       -2.509961        0.688441
1         -3.472826       -3.155807        0.123724
1         -4.977079       -2.234515       -0.004227
1         -4.613328       -3.127786        1.483562
6         -3.757747        0.357898       -1.764260
1         -3.158602        0.937135       -2.489394
1         -4.068910       -0.555803       -2.301431
6         -5.002453        1.161823       -1.353557
1         -4.729755        2.099521       -0.840421
1         -5.635157        0.590951       -0.653887
1         -5.638638        1.439062       -2.209828
68
24, M062X
40        -0.183167       -1.264875        0.252885
6         -1.114140       -1.800773       -2.043333
1         -1.989296       -1.250179       -2.381779
6         -1.138113       -3.003886       -1.285224
1         -2.032519       -3.528025       -0.953909
6          0.235874       -1.442456       -2.248537
1          0.593227       -0.571493       -2.789366
6          0.201264       -3.388792       -1.038085
1          0.524161       -4.273096       -0.494505
6          1.055355       -2.408634       -1.605096
1          2.143999       -2.396026       -1.557457
6          1.432114       -1.108539        2.222674
1          2.279613       -0.432334        2.173088
6          1.432977       -2.443200        1.757119
1          2.279919       -2.944932        1.293866
6          0.150582       -0.819800        2.750068
1         -0.179226        0.133460        3.159580
6          0.150994       -3.000305        2.043161
1         -0.171496       -4.017869        1.835821
6         -0.629286       -2.001637        2.663616
1         -1.665088       -2.103367        2.976032
6         -2.042471        1.883572       -1.205926
1         -2.196742        2.532241       -2.085287
1         -1.785191        0.894456       -1.635621
6         -0.864101        2.409294       -0.373261
1         -0.936756        3.508490       -0.321848
1         -0.931281        2.066151        0.676782
6          1.036341        0.693308       -0.263608
6          0.540315        2.022458       -0.895187
1          1.833319        0.224086       -0.881651
1          1.406449        0.923748        0.751684
1          1.230743        2.811098       -0.539796
6          0.615495        2.061012       -2.420752
1          0.397611        3.078511       -2.780760
1          1.615909        1.784897       -2.782590
1         -0.122538        1.396506       -2.889644
17        -2.593758       -0.639106        0.716745
13        -3.719506        1.473416       -0.219558
6         -5.169513        0.634832       -1.283365
1         -5.911421        0.176358       -0.606127
1         -5.718867        1.442504       -1.803292
6         -4.698936       -0.399568       -2.314438
1         -4.220866       -1.261459       -1.818104
1         -3.957885        0.031940       -3.009775
1         -5.519430       -0.800740       -2.931564
6         -4.191195        2.319841        1.510434
1         -4.794427        3.222747        1.297816
1         -4.891487        1.631865        2.019354
6         -3.045885        2.686350        2.463061
1         -2.380525        3.445178        2.022225
1         -2.420636        1.806444        2.693649
1         -3.403802        3.088439        3.425069
17         4.181340       -0.863733        0.185017
13         3.516211        1.234514        0.055423
6          4.057988        2.036515       -1.654921
1          3.362575        2.843118       -1.943866
1          5.018079        2.548445       -1.457186
6          4.246156        1.033896       -2.801330
1          3.326807        0.456551       -3.001948
1          5.024553        0.296764       -2.555830
1          4.531663        1.523954       -3.745222
6          3.459716        2.160889        1.797607
1          3.424736        1.419291        2.614835
1          4.452131        2.639109        1.898764
6          2.368447        3.221708        2.001436
1          1.354215        2.791202        1.934234
1          2.427309        4.016013        1.240591
1          2.443223        3.709634        2.985474
68
25, M062X
40        -1.691349       -0.985038        0.115928
6         -3.521029       -1.466511       -1.581271
1         -3.998207       -0.618320       -2.065108
6         -3.908076       -2.042713       -0.345236
1         -4.763834       -1.745772        0.257085
6         -2.364951       -2.137277       -2.038519
1         -1.794671       -1.896663       -2.932808
6         -3.005413       -3.108216       -0.060769
1         -3.043757       -3.766290        0.804185
6         -2.052604       -3.161345       -1.102721
1         -1.206534       -3.842055       -1.166083
6         -0.304179       -0.881803        2.223795
1          0.765605       -1.054275        2.138446
6         -1.292477       -1.884777        2.399345
1         -1.104740       -2.950248        2.516111
6         -0.956455        0.365697        2.117085
1         -0.475383        1.326004        1.941615
6         -2.562274       -1.241118        2.445128
1         -3.522633       -1.729488        2.593309
6         -2.354974        0.144635        2.258934
1         -3.126519        0.910604        2.211666
6          1.276620        2.375587       -0.496342
1          1.873751        3.198434       -0.941451
1          1.202892        1.627353       -1.307793
6          2.046737        1.795302        0.697495
1          1.976457        2.481264        1.560566
1          1.566155        0.852206        1.020461
6          3.752172        0.429482       -0.631549
6          3.540517        1.495545        0.454762
1          4.838649        0.338072       -0.836007
1          3.320300        0.773241       -1.589254
1          3.929334        1.093118        1.409841
6          4.327106        2.775140        0.159270
1          4.145581        3.551340        0.920835
1          5.407445        2.567221        0.136003
1          4.053741        3.189415       -0.823484
17        -2.157534        1.255938       -0.844674
13        -0.495768        3.250297       -0.301986
6         -1.104851        4.247135       -1.902872
1         -2.202454        4.371008       -1.865938
1         -0.700928        5.275316       -1.828017
6         -0.686283        3.631054       -3.244567
1         -1.101343        2.616938       -3.366458
1          0.408933        3.534630       -3.317178
1         -1.018549        4.224156       -4.112272
6         -1.259373        3.813664        1.458641
1         -1.803928        4.752928        1.249538
1         -2.051187        3.108366        1.774705
6         -0.283341        4.051000        2.621214
1          0.531513        4.734787        2.334061
1          0.200972        3.118702        2.955124
1         -0.774509        4.488185        3.505853
17         0.566050       -1.290622       -0.850014
13         3.156829       -1.405375       -0.187898
6          3.480070       -2.850592       -1.506145
1          4.498663       -3.247021       -1.331800
1          2.804068       -3.700913       -1.301972
6          3.351221       -2.408923       -2.970524
1          4.048289       -1.587610       -3.201566
1          2.338099       -2.033280       -3.189630
1          3.558087       -3.222199       -3.685225
6          3.072703       -1.932032        1.732530
1          2.836115       -1.072083        2.384758
1          2.291187       -2.693530        1.911705
6          4.439967       -2.507499        2.148848
1          5.247664       -1.771040        2.001115
1          4.701769       -3.393848        1.548951
1          4.474290       -2.810106        3.207970
68
26, M062X
40        -0.354347       -1.450821        0.076528
6         -0.918061       -1.553350       -2.395088
1         -1.434647       -0.702159       -2.834110
6         -1.540688       -2.679405       -1.799480
1         -2.612919       -2.830604       -1.697749
6          0.485450       -1.730736       -2.301424
1          1.250548       -1.049660       -2.667445
6         -0.528022       -3.534766       -1.308996
1         -0.684888       -4.479199       -0.792283
6          0.731843       -2.943325       -1.616688
1          1.715084       -3.347926       -1.385792
6          0.667312       -1.020111        2.374089
1          0.904721       -0.001245        2.669963
6          1.533753       -1.919014        1.691687
1          2.553642       -1.719672        1.366463
6         -0.556206       -1.684156        2.606646
1         -1.433066       -1.257149        3.084311
6          0.839930       -3.140461        1.518117
1          1.237891       -4.034070        1.043520
6         -0.461208       -2.991587        2.062308
1         -1.245324       -3.746385        2.073762
6         -1.927709        2.236621       -1.429403
1         -2.484317        3.133979       -1.780242
1         -2.084970        1.514364       -2.253404
6         -0.441995        2.628073       -1.368366
1         -0.233631        3.270573       -2.243271
6          0.782620        0.520560       -0.350340
6          0.534287        1.451220       -1.554575
1          1.718544       -0.066817       -0.518209
1          0.877821        1.084705        0.594000
1          1.491864        1.897472       -1.866841
1          0.188580        0.875382       -2.427434
17        -2.719711       -0.710733        0.488827
13        -3.134403        1.766771        0.086837
6         -4.995652        1.480002       -0.541371
1         -5.551438        0.914122        0.228154
1         -5.505551        2.460224       -0.600162
6         -5.104344        0.766655       -1.895630
1         -4.600816       -0.215548       -1.871877
1         -4.623891        1.352256       -2.696274
1         -6.146134        0.586534       -2.207921
6         -2.833711        2.491641        1.918511
1         -2.464645        3.526917        1.798838
1         -3.810259        2.588309        2.424296
6         -1.875412        1.715902        2.831097
1         -0.924831        1.474115        2.319768
1         -2.322815        0.756699        3.135109
1         -1.615390        2.262209        3.752771
17         4.174936       -0.871942       -0.623231
13         3.418937        1.055282        0.126283
6          3.834637        2.540940       -1.089478
1          3.037210        3.303217       -1.067625
1          4.709701        3.036593       -0.626674
6          4.174977        2.149518       -2.533403
1          3.318961        1.673866       -3.038684
1          5.000473        1.423435       -2.564369
1          4.469262        3.019911       -3.139662
6          3.365989        1.216090        2.084020
1          3.141022        0.257256        2.578465
1          4.419834        1.424555        2.352658
6          2.481531        2.344606        2.633654
1          1.408857        2.167212        2.444964
1          2.720872        3.311609        2.163055
1          2.597147        2.474652        3.720871
6         -0.108892        3.463727       -0.133389
1          0.949955        3.771743       -0.122792
1         -0.724344        4.376304       -0.107043
1         -0.314587        2.911996        0.797079
68
27, M062X
40        -0.860700       -1.250145       -0.035194
6          0.573141       -2.130373        1.860347
1          1.620139       -1.846035        1.859222
6          0.014814       -3.238006        1.172257
1          0.571895       -3.961978        0.581641
6         -0.475426       -1.419367        2.481120
1         -0.378096       -0.502515        3.059473
6         -1.384729       -3.247809        1.434534
1         -2.103743       -3.986200        1.088957
6         -1.684872       -2.130006        2.234551
1         -2.669711       -1.849162        2.592537
6         -2.339859       -0.938903       -2.065160
1         -2.921309       -0.020503       -2.109610
6         -2.733834       -2.142926       -1.416233
1         -3.679885       -2.308702       -0.906779
6         -1.041559       -1.125458       -2.579263
1         -0.442195       -0.382185       -3.101933
6         -1.684420       -3.083372       -1.575245
1         -1.680529       -4.110452       -1.220216
6         -0.630979       -2.452619       -2.269588
1          0.328823       -2.895025       -2.519633
6          3.054591        2.089056       -0.694769
1          3.839181        2.120184       -1.473773
1          3.403463        2.810506        0.071720
6          1.762332        2.637602       -1.312819
1          1.901389        3.715724       -1.516626
6         -0.105665        1.184240       -0.139920
6          0.542977        2.590406       -0.371768
1          0.513786        0.701326        0.641632
1          0.074532        0.667471       -1.100681
1         -0.206748        3.284024       -0.802407
1          0.816118        3.013212        0.608881
17         1.768345       -1.315276       -0.813478
13         3.276002        0.336587        0.247246
6          2.768136        0.384873        2.190830
1          1.684310        0.445694        2.400487
1          3.117234       -0.540573        2.686117
6          3.459510        1.586927        2.860362
1          3.059940        2.540810        2.480373
1          4.544274        1.594979        2.659171
1          3.337215        1.597594        3.955619
6          4.973861       -0.611379       -0.155229
1          5.805704       -0.044947        0.305243
1          4.973934       -1.590775        0.357058
6          5.257497       -0.807617       -1.650567
1          5.296437        0.157059       -2.182645
1          4.465047       -1.403559       -2.132553
1          6.213492       -1.321147       -1.845250
17        -3.124556        0.059560        0.808698
13        -1.961602        1.995677        0.207532
6         -1.931118        3.070341        1.862724
1         -1.435663        4.037818        1.666043
1         -2.967553        3.324693        2.147151
6         -1.238119        2.356279        3.031054
1         -0.195259        2.087605        2.782954
1         -1.766286        1.422143        3.287671
1         -1.200098        2.965904        3.947602
6         -2.791109        2.615109       -1.488109
1         -2.197985        2.263741       -2.354494
1         -3.781945        2.135403       -1.591646
6         -2.961626        4.140628       -1.570747
1         -1.992256        4.662282       -1.514119
1         -3.571875        4.519380       -0.735781
1         -3.447676        4.465267       -2.504308
6          1.470111        1.978672       -2.662657
1          2.228590        2.274933       -3.401404
1          1.516064        0.879898       -2.586264
1          0.481687        2.271851       -3.056765
68
28, M062X
40        -2.284168       -0.240578       -0.033377
6         -1.354465       -2.404262        0.913788
1         -0.273870       -2.530909        0.939111
6         -2.213135       -2.763569       -0.152647
1         -1.899471       -3.207143       -1.094846
6         -2.148550       -1.831603        1.940626
1         -1.775896       -1.444677        2.886311
6         -3.532610       -2.382590        0.195263
1         -4.422165       -2.527160       -0.414203
6         -3.491308       -1.810036        1.501817
1         -4.341385       -1.434801        2.066933
6         -3.038305        2.163030       -0.353215
1         -2.323992        2.946836       -0.111796
6         -3.947101        1.547002        0.555496
1         -4.065285        1.800246        1.607352
6         -3.187837        1.542852       -1.608382
1         -2.606926        1.760800       -2.500594
6         -4.667874        0.558788       -0.154845
1         -5.450006       -0.078654        0.250166
6         -4.175206        0.526812       -1.485953
1         -4.511324       -0.135480       -2.281375
6          4.682941       -1.224953       -0.137269
1          5.286420       -1.975584       -0.676990
1          5.155747       -1.111415        0.855764
6          4.749995        0.119026       -0.882715
1          5.772727        0.532546       -0.816601
6          2.354629        0.689542       -0.025150
6          3.809705        1.154119       -0.234318
1          2.236536        0.113149        0.914695
1          1.932610        0.139390       -0.891178
1          3.833401        2.071300       -0.851970
1          4.218107        1.444763        0.748671
17        -0.787882       -0.501446       -1.913069
13         2.811754       -1.835858        0.158017
6          2.196917       -2.122197        2.043707
1          1.233361       -1.596062        2.195813
1          1.971312       -3.192646        2.207671
6          3.196867       -1.630340        3.099543
1          3.437937       -0.563089        2.955918
1          4.150005       -2.178175        3.033864
1          2.826514       -1.739083        4.131859
6          1.786543       -2.898778       -1.177745
1          2.034874       -3.941040       -0.886918
1          0.703259       -2.810386       -0.983343
6          2.043558       -2.722714       -2.677641
1          3.116884       -2.787299       -2.916353
1          1.693842       -1.738845       -3.029090
1          1.525718       -3.481643       -3.287335
17        -0.698724        0.963085        1.517211
13         1.151134        2.253411        0.329087
6          1.667325        3.327473        1.909413
1          2.424548        4.071376        1.598219
1          0.798717        3.924352        2.241515
6          2.213119        2.496352        3.078620
1          3.125777        1.950307        2.788819
1          1.484484        1.739395        3.413950
1          2.471509        3.108931        3.957408
6          0.291271        3.087117       -1.253023
1         -0.462573        2.410764       -1.690400
1         -0.234706        4.018951       -0.977391
6          1.356096        3.390307       -2.323683
1          1.863264        2.467060       -2.650199
1          2.137285        4.069302       -1.942887
1          0.933504        3.862939       -3.225050
6          4.424639       -0.038597       -2.366935
1          5.082792       -0.783962       -2.838940
1          3.387763       -0.378870       -2.518188
1          4.546887        0.914915       -2.904589
45
29, M062X
6         -2.242971       -0.212948       -1.364802
1         -2.935895        0.426589       -1.939266
1         -2.324323       -1.221554       -1.799311
6         -0.792842        0.308993       -1.517878
1         -0.793731        1.378333       -1.812741
1         -0.324545       -0.128780       -2.421562
13         0.679622       -0.819670       -0.495044
6          0.000399       -2.678991       -0.326266
1         -1.066730       -2.744002       -0.596414
1          0.531751       -3.262787       -1.101329
6          0.220026       -3.350584        1.037656
1         -0.355682       -2.847594        1.832398
1          1.280017       -3.321760        1.342119
1         -0.084727       -4.408931        1.042713
6          2.515248       -0.595757       -1.189714
1          2.488093       -0.791708       -2.277875
1          2.890539        0.436096       -1.091475
6          3.488282       -1.585554       -0.527057
1          3.152389       -2.626796       -0.660732
1          3.567522       -1.416095        0.560424
1          4.509145       -1.520228       -0.935268
6         -2.359953        1.079261        0.789946
6         -2.714296       -0.247784        0.098734
1         -2.977809        1.891482        0.361043
1         -2.608212        1.034858        1.863492
1         -2.142998       -1.053705        0.602926
6         -4.195916       -0.603562        0.186612
1         -4.414506       -1.561717       -0.311077
1         -4.522785       -0.679702        1.233852
1         -4.803443        0.177583       -0.298543
13        -0.449818        1.382440        0.396622
6          0.801761        0.105412        1.550343
1          0.045636        0.205834        2.355810
1          0.992672       -0.985397        1.632121
6          2.091819        0.837182        1.959013
1          1.925627        1.918691        2.068866
1          2.877946        0.707327        1.201734
1          2.484929        0.463990        2.916604
6          0.397490        3.131843        0.066133
1         -0.373730        3.740402       -0.442849
1          0.577970        3.655354        1.022004
6          1.681483        3.124152       -0.774658
1          1.537328        2.599920       -1.734114
1          2.501114        2.608299       -0.251652
1          2.035799        4.140014       -1.010773
43
2, M062X
40         0.970360        0.005020        0.097587
6          1.869137        2.353066        0.427516
1          2.137675        2.670814        1.430664
6          0.598741        2.514277       -0.192789
1         -0.283427        2.966693        0.255773
6          2.721952        1.705790       -0.492624
1          3.763583        1.446988       -0.317292
6          0.685289        1.991713       -1.503720
1         -0.125276        1.947956       -2.226442
6          1.984120        1.464555       -1.688682
1          2.354765        0.980097       -2.589442
17        -0.923102       -0.748089       -1.710970
6          3.015836       -1.420407       -0.372204
1          3.817286       -0.983945       -0.963690
6          1.905255       -2.127697       -0.882822
1          1.691566       -2.321149       -1.931268
6          2.890336       -1.358087        1.040938
1          3.575220       -0.866419        1.728421
6          1.099853       -2.530859        0.219643
1          0.162789       -3.079900        0.154566
6          1.718006       -2.068864        1.401093
1          1.342108       -2.203906        2.411955
6          0.424002        0.472429        2.210657
1          0.326630        1.539901        2.436905
1          0.917329       -0.042789        3.041751
6         -0.879818       -0.136680        1.758553
1         -0.990303       -1.183530        2.081165
1         -1.733457        0.422811        2.192129
13        -2.204531       -0.107024        0.111886
6         -2.887739        1.719963       -0.250584
1         -2.222069        2.259720       -0.946864
1         -3.846606        1.624104       -0.790963
6         -3.107334        2.557666        1.018665
1         -2.166194        2.714948        1.574921
1         -3.801231        2.060207        1.716820
1         -3.526035        3.555317        0.809376
6         -3.424299       -1.623167        0.442045
1         -2.825450       -2.541629        0.582652
1         -3.958651       -1.470053        1.397933
6         -4.438981       -1.835536       -0.690727
1         -3.931811       -2.012163       -1.653066
1         -5.081677       -0.950514       -0.825037
1         -5.105669       -2.694484       -0.512218
52
30a, M062X
40        -1.756011       -0.233382        0.063311
6         -2.138366        2.237850       -0.416847
1         -1.274735        2.892134       -0.505598
6         -2.849441        1.945375        0.772993
1         -2.614138        2.308610        1.770701
6         -2.739457        1.516300       -1.475958
1         -2.428460        1.538110       -2.517611
6         -3.905565        1.058661        0.445254
1         -4.614862        0.629840        1.149426
6         -3.837781        0.787847       -0.941647
1         -4.510753        0.142777       -1.501817
6         -1.633971       -1.406754       -2.173887
1         -1.923867       -0.859263       -3.067221
6         -2.499344       -2.180222       -1.351421
1         -3.565556       -2.331499       -1.504367
6         -0.330103       -1.484661       -1.632876
1          0.561656       -1.000375       -2.026897
6         -1.717110       -2.754537       -0.318445
1         -2.086504       -3.378754        0.491039
6         -0.384765       -2.315339       -0.480888
1          0.449065       -2.559084        0.174361
6          3.727585        0.311585        1.526331
1          3.114753        0.561602        2.405051
1          4.685328        0.844197        1.660571
6          3.962966       -1.213901        1.425828
1          4.732211       -1.567957        2.133884
1          3.028894       -1.738653        1.698490
6          3.247305       -1.149501       -0.991344
6          4.340254       -1.643339       -0.011723
1          3.583052       -1.231818       -2.037961
1          2.360108       -1.799226       -0.897085
1          4.413269       -2.744679       -0.033820
6          5.706482       -1.082198       -0.408142
1          6.487384       -1.375761        0.310432
1          6.003935       -1.435942       -1.406464
1          5.696059        0.022571       -0.445631
17        -2.068881       -0.951137        2.367246
13         2.951857        0.686888       -0.265158
6          2.881786        2.368133       -1.305952
1          3.929788        2.554277       -1.612052
1          2.344484        2.181582       -2.253865
6          2.325524        3.623508       -0.624038
1          2.856939        3.842386        0.315671
1          1.260973        3.503517       -0.363218
1          2.402245        4.519878       -1.259950
6          0.315079        0.709410        0.418211
1          0.935264       -0.185203        0.626762
1          0.628750        1.159806       -0.545243
6          0.410286        1.703417        1.581993
1          0.072254        1.230411        2.516760
1         -0.215312        2.593764        1.419271
1          1.436896        2.068023        1.753182
61
31a_R=Bu, M062X
40        -0.927428       -0.947981       -0.055909
6         -0.974048       -0.747802       -2.603788
1         -0.271144       -0.062203       -3.072498
6         -2.283774       -0.434989       -2.180307
1         -2.766168        0.535162       -2.268115
6         -0.734308       -2.119424       -2.309793
1          0.181134       -2.666864       -2.516389
6         -2.843516       -1.593468       -1.583678
1         -3.836614       -1.667422       -1.146328
6         -1.889643       -2.641230       -1.692951
1         -2.019023       -3.665626       -1.350737
1         -2.192836        0.515833        0.183966
6         -2.140790       -2.605150        1.426346
1         -2.952087       -3.180627        0.987315
6         -2.271094       -1.364227        2.086155
1         -3.193197       -0.809330        2.241620
6         -0.764982       -2.961536        1.423205
1         -0.334880       -3.860393        0.986122
6         -0.977652       -0.959343        2.511094
1         -0.752011       -0.043736        3.051773
6         -0.049639       -1.947965        2.111504
1          1.024462       -1.926826        2.276343
6          1.843935        1.209993       -0.059373
1          1.736580        1.394907       -1.144536
1          2.586491        1.935524        0.310833
6          0.512802        1.403403        0.677419
1          0.611210        0.959518        1.681667
1          0.473457        2.489847        0.945028
13        -1.399718        2.024827        0.186209
6         -1.494885        2.918548       -1.584338
1         -0.972866        2.328569       -2.359096
1         -2.547221        2.985627       -1.917351
6         -0.894119        4.332985       -1.523025
1          0.169451        4.306713       -1.232452
1         -1.413557        4.956773       -0.777310
1         -0.949858        4.865655       -2.485958
6         -2.222058        2.932081        1.747771
1         -2.064486        2.334782        2.664814
1         -1.709751        3.893570        1.935254
6         -3.723912        3.185606        1.547231
1         -4.273935        2.242786        1.386908
1         -3.908498        3.813510        0.659933
1         -4.196383        3.692022        2.404458
6          1.343730       -1.169190       -0.488972
6          2.351792       -0.214580        0.149585
1          1.626504       -2.222807       -0.292364
1          1.466753       -1.034898       -1.578942
1          2.398758       -0.385312        1.244183
6          3.766055       -0.431834       -0.404813
1          4.005989       -1.507017       -0.329297
1          3.763109       -0.196218       -1.485218
6          4.871512        0.364120        0.286247
1          4.711021        1.445810        0.140927
1          4.821898        0.189479        1.376517
6          6.267257        0.002737       -0.216019
1          6.310312        0.162611       -1.306841
1          6.440387       -1.075411       -0.058293
6          7.368421        0.806971        0.466548
1          7.357314        0.642308        1.555103
1          7.231608        1.885651        0.294033
1          8.365012        0.530291        0.094300
59
31a_R=Ph, M062X
40         0.839237       -0.993674        0.151504
6          0.558260       -0.492886        2.640458
1         -0.043588        0.368556        2.922538
6          1.951755       -0.494951        2.414497
1          2.610287        0.366323        2.492800
6          0.078906       -1.817492        2.437112
1         -0.951524       -2.147080        2.538274
6          2.334052       -1.804584        2.027153
1          3.341669       -2.123661        1.770411
6          1.174701       -2.625518        2.070957
1          1.132951       -3.689834        1.850214
1          2.402165        0.157052       -0.010548
6          1.878152       -3.018250       -0.956065
1          2.483393       -3.679576       -0.340829
6          2.353117       -1.914833       -1.697166
1          3.382410       -1.568567       -1.752108
6          0.471815       -3.103832       -1.143085
1         -0.191819       -3.844781       -0.702033
6          1.243697       -1.326100       -2.360749
1          1.290545       -0.457441       -3.012488
6          0.085078       -2.064403       -2.027861
1         -0.927388       -1.862827       -2.367909
6         -1.382248        1.657306       -0.504802
1         -1.384853        1.953699        0.559161
1         -1.915814        2.451080       -1.053587
6          0.049123        1.501193       -1.030511
1          0.005244        0.974606       -1.997967
1          0.351351        2.523426       -1.371796
13         1.961161        1.780407       -0.287605
6          1.994072        2.846527        1.387086
1          1.248642        2.473665        2.112642
1          2.975703        2.736612        1.884196
6          1.736238        4.335949        1.103541
1          0.746756        4.493510        0.642746
1          2.482972        4.745471        0.403808
1          1.768768        4.957978        2.012359
6          3.171940        2.299494       -1.770952
1          3.016711        1.636379       -2.642036
1          2.913951        3.313413       -2.127850
6          4.649858        2.266941       -1.352796
1          4.952289        1.259863       -1.018984
1          4.841969        2.950042       -0.508946
1          5.336385        2.556589       -2.164681
6         -1.466404       -0.714128        0.223499
6         -2.133758        0.336046       -0.670740
1         -1.945829       -1.702278        0.080145
1         -1.716939       -0.420288        1.257622
1         -2.036287        0.045279       -1.732936
6         -3.619586        0.461726       -0.391435
6         -4.090642        1.009636        0.809468
6         -4.561248        0.010307       -1.321091
6         -5.455417        1.104283        1.068832
6         -5.929931        0.098092       -1.065425
6         -6.382909        0.647092        0.131731
1         -3.377452        1.368267        1.555271
1         -4.213593       -0.416834       -2.265087
1         -5.798979        1.538429        2.009119
1         -6.644466       -0.261422       -1.807567
1         -7.451960        0.720323        0.334805
61
31b_R=Bu, M062X
40        -0.100119       -0.404370        0.145738
6          0.032981        0.805327        2.398711
1          0.415262        1.823908        2.419488
6          0.793969       -0.376505        2.563583
1          1.867063       -0.422663        2.728638
6         -1.325911        0.427229        2.234332
1         -2.163335        1.104437        2.111187
6         -0.077964       -1.483623        2.437841
1          0.210453       -2.530727        2.497382
6         -1.396573       -0.980433        2.249961
1         -2.303085       -1.573404        2.146683
1          1.763589       -0.943120        0.358716
6         -1.063003       -2.690487       -0.394303
1         -1.452616       -3.292631        0.423038
6          0.264423       -2.708481       -0.876949
1          1.082427       -3.316105       -0.497156
6         -1.796103       -1.741143       -1.151803
1         -2.847957       -1.495894       -1.027448
6          0.348262       -1.784669       -1.952931
1          1.246846       -1.562930       -2.524067
6         -0.921758       -1.190682       -2.125129
1         -1.179452       -0.424847       -2.853287
6          0.792871        2.629984       -1.264413
1          0.888386        3.059545       -0.251054
1          1.211078        3.376648       -1.959488
6          1.544636        1.299917       -1.381887
1          1.155760        0.756278       -2.259971
1          2.570685        1.554523       -1.748963
13         2.844952        0.248774       -0.165136
6          3.569421        1.333383        1.331960
1          2.770511        1.879909        1.863710
1          4.028582        0.668427        2.086999
6          4.627869        2.330344        0.830550
1          4.201148        3.038108        0.100186
1          5.458847        1.811944        0.324921
1          5.067970        2.933136        1.641071
6          4.147568       -0.763015       -1.270505
1          3.642743       -1.280929       -2.106206
1          4.848687       -0.055706       -1.750864
6          4.943312       -1.779972       -0.437906
1          4.278057       -2.523004        0.033809
1          5.493494       -1.284645        0.379196
1          5.683588       -2.341258       -1.030644
6         -1.362195        1.506160       -0.550089
6         -0.673314        2.399959       -1.585381
1         -1.383106        2.124141        0.367220
1         -0.742957        1.950524       -2.595742
1         -1.205840        3.367590       -1.652975
6         -2.825968        1.316239       -0.987167
1         -3.207671        2.285232       -1.367270
1         -2.875695        0.640952       -1.862249
6         -3.827301        0.831472        0.059963
1         -3.475054       -0.096967        0.543541
1         -3.905710        1.583024        0.866731
6         -5.217796        0.586292       -0.521182
1         -5.147804       -0.179962       -1.313442
1         -5.567295        1.505467       -1.020487
6         -6.232208        0.148888        0.529702
1         -6.342335        0.915257        1.312222
1         -5.912365       -0.782854        1.022240
1         -7.223820       -0.027774        0.089841
59
31b_R=Ph, M062X
40        -0.499783       -0.731529       -0.015973
6         -0.710206        0.122084        2.349537
1         -0.607435        1.189363        2.525054
6          0.343469       -0.824369        2.381954
1          1.389406       -0.605421        2.583147
6         -1.916920       -0.571907        2.059385
1         -2.905336       -0.128661        1.954852
6         -0.202492       -2.096137        2.085007
1          0.356294       -3.027642        2.022166
6         -1.603924       -1.940196        1.894100
1         -2.314877       -2.730542        1.662941
1          1.296162       -0.362277        0.124108
6         -0.646812       -3.120244       -0.905013
1         -0.964914       -3.895350       -0.211628
6          0.684793       -2.693178       -1.116978
1          1.577197       -3.074665       -0.624676
6         -1.500396       -2.334494       -1.716151
1         -2.582658       -2.425592       -1.785897
6          0.663223       -1.669129       -2.104160
1          1.530770       -1.129565       -2.477896
6         -0.676336       -1.452410       -2.476120
1         -1.016855       -0.742993       -3.226397
6          1.502987        2.541909       -2.087644
1          1.555128        3.354146       -1.340031
1          1.623699        3.030170       -3.070841
6          2.632059        1.532757       -1.843899
1          2.639808        0.797498       -2.672271
1          3.599942        2.061528       -1.950577
13         2.761647        0.586113       -0.088692
6          2.770891        1.734281        1.553241
1          1.746276        2.055268        1.821062
1          3.132369        1.153462        2.422458
6          3.659690        2.976509        1.375384
1          3.305023        3.606623        0.543146
1          4.698720        2.695651        1.134774
1          3.700633        3.615585        2.273100
6          3.967261       -1.012373       -0.072093
1          3.799848       -1.621274       -0.981175
1          5.016826       -0.672485       -0.151204
6          3.816609       -1.892177        1.176019
1          2.787046       -2.283345        1.271726
1          4.018341       -1.319480        2.096739
1          4.492057       -2.764205        1.186869
6          0.091712        1.946918       -2.039568
6         -0.348330        1.559902       -0.611853
1          0.050374        1.102683       -2.747974
1          0.197353        2.177192        0.116576
1         -0.616041        2.701899       -2.426378
6         -1.784332        1.596915       -0.323052
6         -2.322615        2.342094        0.765084
6         -2.690519        0.772830       -1.030163
6         -3.656876        2.268522        1.106376
6         -4.047757        0.680297       -0.659630
6         -4.533561        1.413995        0.406057
1         -1.654198        3.011543        1.310901
1         -2.368594        0.296148       -1.955585
1         -4.038986        2.881325        1.924628
1         -4.717805        0.044641       -1.241146
1         -5.585374        1.356070        0.686420
43
3, M062X
40        -0.903816       -0.033699        0.078465
6         -0.772629       -2.577191        0.039520
1         -0.042034       -3.065515        0.681400
6         -0.557710       -2.167665       -1.298451
1          0.367734       -2.281405       -1.858232
6         -2.106782       -2.242623        0.395496
1         -2.583486       -2.440093        1.351417
6         -1.743179       -1.549542       -1.764916
1         -1.894384       -1.123372       -2.753970
6         -2.705182       -1.607728       -0.718695
1         -3.728649       -1.244390       -0.771130
1          0.669351        0.172446       -1.075674
6         -1.876103        1.887103       -1.251060
1         -2.062350        1.737457       -2.312038
6         -0.688573        2.403594       -0.680590
1          0.204561        2.702969       -1.224027
6         -2.787878        1.619408       -0.191780
1         -3.802004        1.242661       -0.300734
6         -0.850068        2.426668        0.726612
1         -0.104430        2.755011        1.447982
6         -2.156303        1.956593        1.028554
1         -2.594051        1.871940        2.018869
6         -0.594516       -0.351241        2.280724
1         -0.860980       -1.329880        2.691781
1         -0.902216        0.447481        2.962331
6          0.834625       -0.246651        1.817307
1          1.355672        0.606504        2.282310
1          1.405123       -1.166551        2.029843
13         1.982840        0.029714        0.031536
6          3.028852       -1.600818       -0.400346
1          2.429402       -2.509933       -0.210125
1          3.244749       -1.613966       -1.484795
6          4.350798       -1.678892        0.380159
1          4.177911       -1.702435        1.469261
1          4.984744       -0.799697        0.180718
1          4.945990       -2.571912        0.130290
6          2.959300        1.755353        0.070653
1          2.288528        2.584989        0.359104
1          3.733950        1.718896        0.858548
6          3.623443        2.065624       -1.280219
1          2.876852        2.147052       -2.088383
1          4.320645        1.264665       -1.576872
1          4.196524        3.006811       -1.274261
27
5, M062X
40        -0.000005        0.137008       -0.001607
6          2.251290       -0.250745        1.143436
1          2.375501        0.084583        2.170731
6          2.552336        0.503193       -0.014923
1          2.922839        1.525403       -0.029870
6          1.746364       -1.511600        0.725787
1          1.442236       -2.328696        1.376351
6          2.245763       -0.281975       -1.150702
1          2.364224        0.025713       -2.187395
6          1.743069       -1.530918       -0.696940
1          1.435118       -2.364980       -1.323727
6         -1.747896       -1.511503       -0.725074
1         -1.445318       -2.328643       -1.376315
6         -2.254048       -0.250719       -1.141534
1         -2.380657        0.084598       -2.168551
6         -1.741746       -1.530889        0.697645
1         -1.432414       -2.364962        1.323725
6         -2.552318        0.503279        0.017438
1         -2.922794        1.525486        0.033132
6         -2.243015       -0.281824        1.152581
1         -2.359090        0.025883        2.189529
6         -0.001431        2.253746       -0.742026
1          0.903200        2.617623       -1.241271
1         -0.910159        2.614305       -1.236329
6          0.001644        2.252570        0.743152
1          0.910404        2.612075        1.238155
1         -0.902956        2.615580        1.243079
67
6, M062X
40        -0.116398       -0.579543        0.122234
6         -1.207257        0.108216        2.282958
1         -2.232188        0.473759        2.234999
6         -0.036405        0.902295        2.155409
1         -0.009639        1.977767        1.990371
6         -0.806111       -1.241143        2.426885
1         -1.466882       -2.096470        2.550520
6          1.088165        0.046866        2.248757
1          2.129764        0.350338        2.166114
6          0.617839       -1.280587        2.399337
1          1.238592       -2.166582        2.509201
17         1.840260        0.648792       -0.817831
6         -0.012615       -3.059032       -0.146243
1          0.273812       -3.664502        0.710515
6          0.868037       -2.527138       -1.116495
1          1.952251       -2.620463       -1.120972
6         -1.337444       -2.662789       -0.487277
1         -2.247717       -2.906382        0.057714
6          0.089320       -1.817080       -2.072334
1          0.478802       -1.266490       -2.925464
6         -1.266775       -1.918759       -1.695164
1         -2.106986       -1.457630       -2.208959
17        -1.782128        1.061870       -0.744813
13         4.390636        0.416396       -0.354097
6          4.508217       -1.563933       -0.509668
1          5.564709       -1.850403       -0.662394
1          4.001200       -1.877789       -1.441616
6          4.948811        1.573403       -1.860713
1          4.767341        1.062530       -2.822384
1          4.317377        2.479387       -1.881146
6          4.505122        1.214103        1.465863
1          4.193344        0.514692        2.263105
1          5.587970        1.357837        1.649224
6          6.427796        1.984066       -1.760854
1          7.096133        1.106880       -1.768406
1          6.747141        2.635461       -2.590475
1          6.631341        2.531775       -0.825809
6          3.949715       -2.325401        0.698780
1          3.937409       -3.421142        0.565373
1          4.537414       -2.115566        1.606167
1          2.913252       -2.015520        0.926808
6          3.797089        2.567947        1.621747
1          4.149938        3.287493        0.865749
1          2.707257        2.479404        1.471512
1          3.956540        3.028585        2.610089
13        -4.335531        0.881803       -0.272881
6         -4.411075        1.869017        1.453703
1         -5.464976        2.197404        1.544191
1         -4.265187        1.198078        2.320607
6         -3.501203        3.099665        1.574820
1         -3.641077        3.786577        0.724923
1         -2.435111        2.817634        1.568409
1         -3.682053        3.677203        2.495581
6         -4.818017        1.782657       -1.967795
1         -5.909285        1.964457       -1.960150
1         -4.357692        2.784922       -2.018490
6         -4.446756        0.970145       -3.216893
1         -4.911562       -0.029832       -3.199374
1         -3.356085        0.819713       -3.284096
1         -4.760911        1.455528       -4.154966
6         -4.614772       -1.093083       -0.208534
1         -5.646168       -1.277031       -0.564531
1         -3.982103       -1.601910       -0.958754
6         -4.438906       -1.742751        1.169569
1         -5.157304       -1.335006        1.897489
1         -3.437557       -1.542813        1.589392
1         -4.576449       -2.838129        1.161084
67
7, M062X
40         0.055358       -0.888725       -0.117680
6          0.544272       -1.432780        2.312658
1          0.584713       -0.611068        3.024109
6          1.638622       -1.926396        1.559278
1          2.655914       -1.538518        1.589672
6         -0.606081       -2.181817        1.961046
1         -1.607260       -2.054996        2.366052
6          1.163225       -2.967265        0.726364
1          1.759880       -3.546002        0.024099
6         -0.230077       -3.123976        0.973140
1         -0.889175       -3.850717        0.503512
17         1.512744        1.122964        0.193417
6         -0.228113       -2.403191       -2.102734
1         -0.173272       -3.477961       -1.946501
6          0.868985       -1.549807       -2.387949
1          1.911161       -1.849315       -2.482818
6         -1.402088       -1.613037       -2.049905
1         -2.416454       -1.954642       -1.851187
6          0.361495       -0.231266       -2.548186
1          0.953266        0.655038       -2.764568
6         -1.034648       -0.270331       -2.340585
1         -1.726822        0.566229       -2.403010
17        -4.487999       -0.049140       -1.637294
13         4.076648        1.051144       -0.103962
6          4.209034       -0.160360       -1.680780
1          5.096311        0.133620       -2.270997
1          3.355260        0.030036       -2.358258
6          4.270246        3.003670       -0.374039
1          3.729214        3.309557       -1.287004
1          3.784370        3.547030        0.455729
6          4.627050        0.312990        1.662745
1          4.633586       -0.792433        1.676898
1          5.695505        0.587448        1.764375
6          5.742957        3.434262       -0.477892
1          6.254786        2.932846       -1.316233
1          5.861990        4.518805       -0.634320
1          6.303593        3.179380        0.436653
6          4.303104       -1.652975       -1.339677
1          4.321828       -2.308758       -2.227980
1          5.213303       -1.872055       -0.760107
1          3.456614       -1.982790       -0.710285
6          3.863390        0.860098        2.876767
1          3.875686        1.961903        2.891321
1          2.800381        0.565963        2.851938
1          4.277130        0.516018        3.838577
13        -4.098159        1.133056        0.168905
6         -3.733613        3.023997       -0.225191
1         -3.221467        3.510752        0.622872
1         -3.038761        3.090273       -1.081045
6         -5.031317        3.780967       -0.557166
1         -5.737993        3.761668        0.288288
1         -5.546779        3.332327       -1.421128
1         -4.847963        4.839099       -0.800443
6         -5.077242        0.412044        1.717305
1         -4.941912        1.046713        2.609337
1         -6.145985        0.505893        1.448986
6         -4.772608       -1.052928        2.053479
1         -3.747701       -1.165040        2.446363
1         -4.856537       -1.695701        1.161640
1         -5.450108       -1.463328        2.818138
6         -1.807715        0.264794        0.629091
1         -1.874259        1.014945       -0.181354
1         -2.615427       -0.490597        0.549794
6         -1.685847        0.918175        2.010845
1         -0.724860        1.446015        2.110053
1         -1.741399        0.170703        2.815630
1         -2.473892        1.661839        2.220336
29
8, M062X
40        -0.064711       -0.023012        0.044255
6          1.955757        1.123958       -0.987503
1          2.291667        0.787754       -1.965034
6          2.388353        0.617757        0.264891
1          3.093976       -0.194727        0.420136
6          0.995897        2.134317       -0.741487
1          0.481326        2.724842       -1.495387
6          1.709250        1.327270        1.283482
1          1.802742        1.148026        2.351779
6          0.839428        2.257528        0.667263
1          0.183915        2.956553        1.180959
17         0.239529       -1.561568        1.914057
6         -2.232933        1.287232        0.208223
1         -2.215961        2.261572        0.690373
6         -2.484396        0.048780        0.843996
1         -2.649923       -0.104666        1.907830
6         -2.023228        1.034213       -1.175328
1         -1.823555        1.780561       -1.940330
6         -2.424228       -0.969848       -0.139086
1         -2.533032       -2.036202        0.044584
6         -2.152375       -0.359351       -1.387466
1         -2.040824       -0.872751       -2.338648
6          0.575646       -1.493927       -1.567207
1         -0.184591       -2.292102       -1.473857
1          0.445797       -1.077378       -2.583327
6          1.963751       -2.126985       -1.426449
1          2.130693       -2.507659       -0.405916
1          2.773409       -1.413782       -1.647687
1          2.095289       -2.978564       -2.114634
51
9', M062X
40         1.091832       -0.150541       -0.101439
6          0.482605        0.449467       -2.478323
1         -0.563246        0.358660       -2.761904
6          1.481127       -0.560890       -2.563613
1          1.344545       -1.566314       -2.957947
6          1.076821        1.606267       -1.925704
1          0.556160        2.536122       -1.711193
6          2.690168       -0.019582       -2.067100
1          3.645500       -0.535138       -2.004492
6          2.438407        1.313005       -1.655371
1          3.166470        1.990335       -1.214738
6          1.361127       -1.393082        2.111857
1          0.505797       -1.455696        2.781395
6          2.337324       -0.367439        2.106139
1          2.362595        0.493558        2.767709
6          1.706753       -2.329758        1.102306
1          1.161916       -3.239663        0.861155
6          3.259449       -0.644251        1.069176
1          4.123621       -0.038295        0.803912
6          2.870685       -1.867977        0.452791
1          3.383058       -2.368676       -0.365012
17        -2.231084        1.796200       -1.039233
6          0.700053        1.774861        1.030028
13        -2.399531        0.009483        0.278269
6         -0.990616       -1.532357       -0.426314
6         -1.466888       -2.687954        0.480969
1         -0.028571       -1.881217       -0.874198
1         -1.600400       -1.535439       -1.350343
1         -2.559927       -2.671067        0.594922
1         -1.208794       -3.675917        0.066419
1         -1.045707       -2.625017        1.495211
6         -4.126988       -0.817912       -0.253110
6         -4.189314       -1.490637       -1.628192
1         -4.500490       -1.509094        0.524019
1         -4.830942        0.035341       -0.242379
1         -3.587506       -2.416081       -1.655806
1         -5.212381       -1.774690       -1.923143
1         -3.799257       -0.823489       -2.415287
6         -2.168213        0.365474        2.221184
6         -2.593661        1.785049        2.625365
1         -1.153737        0.156469        2.601065
1         -2.823270       -0.368331        2.728230
1         -3.617764        2.006017        2.283757
1         -2.571917        1.942322        3.716109
1         -1.941017        2.543358        2.165045
6          1.776663        2.857918        1.146282
1         -0.188773        2.202985        0.536024
1          0.370563        1.477785        2.039049
1          1.970072        3.343707        0.177397
1          1.477319        3.657119        1.843526
1          2.742138        2.462133        1.508304
51
9'', M062X
40         1.096068        0.032812        0.055243
6          0.673982        2.480893        0.693635
1          0.140196        2.716589        1.612166
6          0.084079        2.292410       -0.583622
1         -0.974480        2.353109       -0.821087
6          2.073383        2.331140        0.558699
1          2.803188        2.427462        1.356631
6          1.117525        2.008546       -1.503087
1          0.982048        1.814528       -2.564391
6          2.352352        2.021214       -0.795730
1          3.339533        1.843701       -1.218215
6          1.258886       -2.504181       -0.346816
1          1.117691       -3.193702        0.481247
6          2.494977       -1.951331       -0.761226
1          3.460571       -2.145408       -0.304322
6          0.246068       -2.015505       -1.204230
1         -0.816002       -2.244670       -1.152433
6          2.246703       -1.110918       -1.872637
1          2.993555       -0.545230       -2.426003
6          0.852102       -1.145950       -2.144375
1          0.325477       -0.610235       -2.929111
17        -2.175162        0.142816       -1.805670
6          2.711925       -0.287316        1.657242
13        -2.417338        0.055336        0.410139
6         -0.627790       -0.341062        1.724327
6         -0.543685       -1.764040        2.314691
1          0.212605        0.260525        2.149828
1         -1.426560        0.196886        2.272628
1         -1.138701       -2.481567        1.733243
1          0.491130       -2.131431        2.340274
1         -0.912993       -1.792523        3.351175
6         -3.519479       -1.537192        0.821348
6         -3.313967       -2.797862       -0.028080
1         -3.470314       -1.785921        1.897110
1         -4.553614       -1.174031        0.663897
1         -2.347555       -3.286555        0.183422
1         -4.092150       -3.558195        0.145314
1         -3.322798       -2.555182       -1.102564
6         -3.023119        1.838272        1.042090
6         -4.027909        2.512754        0.097003
1         -2.178991        2.525685        1.234807
1         -3.496816        1.687264        2.031578
1         -4.898858        1.863658       -0.089529
1         -4.410837        3.467740        0.491033
1         -3.576749        2.713889       -0.887528
6          4.196067       -0.023889        1.378761
1          2.410788        0.325604        2.528325
1          2.591679       -1.338805        1.978886
1          4.393728        1.037654        1.162647
1          4.833227       -0.295528        2.236100
1          4.569826       -0.590919        0.511768
22
AlEt3, M062X
13        -0.000248       -0.000041       -0.004139
6          1.771139       -0.875203       -0.013000
1          2.326654       -0.513245       -0.898688
1          2.351843       -0.487400        0.844912
6          1.753415       -2.409501        0.009082
1          1.214259       -2.819589       -0.859351
1          1.243662       -2.794391        0.906345
1          2.765016       -2.845091       -0.001455
6         -0.127445        1.971647       -0.008304
1         -0.720181        2.273549       -0.892402
1         -0.751732        2.279673        0.851304
6          1.210727        2.722470        0.012287
1          1.834101        2.460598       -0.857124
1          1.799961        2.472536        0.908606
1          1.082966        3.816441        0.002620
6         -1.643980       -1.096265        0.003503
1         -1.604883       -1.780398       -0.864962
1         -1.602197       -1.771312        0.878991
6         -2.963609       -0.313108        0.001673
1         -3.046476        0.336365       -0.884004
1         -3.044385        0.343737        0.882077
1         -3.846858       -0.971176        0.005486
8
C2H6, M062X
6          0.000000        0.000000        0.762498
1          0.000000        1.024540        1.162190
1         -0.887278       -0.512270        1.162190
1          0.887278       -0.512270        1.162190
6          0.000000        0.000000       -0.762498
1          0.887278        0.512270       -1.162190
1          0.000000       -1.024540       -1.162190
1         -0.887278        0.512270       -1.162190
9
C3H6, M062X
6          1.278451        0.222245       -0.000042
6          0.132954       -0.457399       -0.000009
1          2.243515       -0.286966        0.000165
1          1.287165        1.315762        0.000090
1          0.168867       -1.552516       -0.000044
6         -1.230919        0.163186        0.000028
1         -1.806854       -0.152316        0.883888
1         -1.168736        1.260232       -0.000149
1         -1.806879       -0.152391       -0.883810
23
Cp2ZrCl2, M062X
6          2.529939       -0.183576        0.258518
6          2.060376        0.802131        1.169717
6          1.523066        1.870476        0.418957
6          1.645666        1.542709       -0.961687
6          2.294067        0.285384       -1.051589
40        -0.000104       -0.094546       -0.000151
6         -1.522289        1.874061       -0.408160
6         -2.053560        0.812318       -1.172630
6         -2.528871       -0.182052       -0.273653
6         -2.300621        0.274009        1.042085
6         -1.652031        1.532556        0.968226
17        -0.058379       -1.664789       -1.861230
17         0.060381       -1.659210        1.865790
1          2.959230       -1.145155        0.528555
1          2.081746        0.724780        2.254003
1          1.086242        2.780061        0.824494
1          1.327241        2.158038       -1.800366
1          2.509942       -0.253886       -1.969498
1         -1.083630        2.787807       -0.802147
1         -2.068981        0.745685       -2.257771
1         -2.956312       -1.141002       -0.555602
1         -2.521390       -0.274241        1.953470
1         -1.338394        2.139633        1.814702
16
Et2AlCl, M062X
17         1.281430       -1.730651        0.000017
13        -0.136821       -0.123231       -0.000023
6          0.599068        1.691983       -0.000018
1          0.174504        2.220973       -0.873297
1          0.174480        2.220937        0.873274
6          2.129231        1.793916        0.000008
1          2.564542        1.300979       -0.881897
1          2.564516        1.300943        0.881906
1          2.471861        2.839885        0.000034
6         -2.034531       -0.603323       -0.000043
1         -2.222616       -1.251000       -0.874370
1         -2.222615       -1.251122        0.874192
6         -2.990765        0.597678        0.000045
1         -2.840811        1.236653       -0.884142
1         -2.840851        1.236475        0.884367
1         -4.046659        0.286822       -0.000012
16
Et2AlH, M062X
1         -0.573731        2.344089        0.002472
13        -0.031150        0.844964       -0.000378
6         -1.315568       -0.652219       -0.005752
1         -1.091348       -1.285681       -0.884635
1         -1.083348       -1.300945        0.859703
6         -2.798655       -0.260105        0.004047
1         -3.058537        0.354100       -0.871870
1         -3.051300        0.337510        0.893453
1         -3.465498       -1.136512       -0.001381
6          1.911700        0.507235       -0.000700
1          2.347088        1.025781       -0.874951
1          2.349561        1.030897        0.869155
6          2.326108       -0.970503        0.002725
1          1.933099       -1.502311       -0.877921
1          1.937778       -1.496868        0.888690
1          3.419675       -1.101046        0.000284
18
hexene, M062X
6         -3.064147       -0.184714       -0.445816
6         -2.031388       -0.198024        0.395587
1         -3.951485       -0.795064       -0.270661
1         -3.054998        0.444335       -1.340241
1         -2.074581       -0.844410        1.280612
6         -0.769253        0.594425        0.221586
1         -0.857175        1.236882       -0.669833
1         -0.636575        1.266430        1.087911
6          0.470831       -0.295213        0.099185
1          0.350538       -0.963606       -0.770542
1          0.539218       -0.951583        0.984877
6          1.764442        0.501599       -0.040253
1          1.689576        1.160358       -0.921967
1          1.874346        1.168134        0.832037
6          2.994153       -0.391064       -0.166291
1          2.915438       -1.045439       -1.047936
1          3.102308       -1.037780        0.717989
1          3.915559        0.199686       -0.266238
16
styrene, M062X
6         -1.503351        2.575509        0.000000
6         -0.295766        2.004638        0.000000
1         -1.604876        3.660862        0.000000
1         -2.426052        1.992388        0.000000
1          0.587205        2.651519        0.000000
6          0.000000        0.559386        0.000000
6         -1.001773       -0.423209        0.000000
6          1.337374        0.142405        0.000000
6         -0.672549       -1.773796        0.000000
6          1.670180       -1.210592        0.000000
6          0.665150       -2.174714        0.000000
1         -2.052144       -0.129535        0.000000
1          2.127811        0.896049        0.000000
1         -1.465863       -2.522449        0.000000
1          2.718529       -1.511504        0.000000
1          0.919806       -3.235094        0.000000
35
TS(11-5), M062X, ν = 1120.0099i cm^-1
40         0.024607       -0.169070        0.138352
6         -2.430048        0.503637       -0.224065
1         -2.801685        1.389128        0.286881
6         -2.460949       -0.812882        0.282849
1         -2.855422       -1.113932        1.250576
6         -1.802799        0.472937       -1.496637
1         -1.627239        1.325801       -2.148269
6         -1.860694       -1.672334       -0.674278
1         -1.728789       -2.746573       -0.574613
6         -1.467331       -0.877339       -1.778266
1         -0.986598       -1.236320       -2.685365
6          1.778408       -1.042955       -1.491138
1          1.475282       -1.788119       -2.223163
6          2.284691       -1.313488       -0.200917
1          2.435503       -2.299208        0.228185
6          1.748365        0.369515       -1.669143
1          1.412833        0.897326       -2.559932
6          2.553893       -0.070789        0.432833
1          2.950883        0.063780        1.436787
6          2.241807        0.963086       -0.486967
1          2.346064        2.030307       -0.308107
6         -0.091684        2.227332        1.092271
1          0.919816        2.454047        1.470217
1         -0.770173        2.541061        1.908709
6          0.050393       -1.679592        1.843322
1         -0.792758       -2.375057        1.896108
1          1.001722       -2.178714        2.048175
6         -0.135781       -0.367596        2.486381
1         -1.102894       -0.180414        2.969813
1         -0.195637        0.953176        1.657200
1          0.686867       -0.005739        3.116076
6         -0.395172        3.122302       -0.117236
1         -0.231447        4.184021        0.132390
1          0.241177        2.886952       -0.984591
1         -1.440372        3.030250       -0.445216
36
TS(16-17), M062X, ν = 279.8505i cm^-1
40        -0.160268        0.032217        0.040666
6          0.514925        2.371991        0.915006
1          1.035695        2.444158        1.866152
6         -0.888882        2.376047        0.734476
1         -1.634966        2.457536        1.521945
6          1.123687        2.226431       -0.350534
1          2.193121        2.167503       -0.542625
6         -1.143317        2.275587       -0.660824
1         -2.122294        2.267265       -1.134552
6          0.094698        2.174005       -1.330319
1          0.235656        2.065959       -2.402332
6         -2.112606       -0.951597       -1.274699
1         -2.289704       -0.566465       -2.276555
6         -2.661848       -0.441889       -0.066040
1         -3.336913        0.406145        0.023325
6         -1.310483       -2.069347       -0.941941
1         -0.758741       -2.689635       -1.643249
6         -2.171254       -1.218102        1.005153
1         -2.392913       -1.068193        2.058275
6         -1.325328       -2.223467        0.461230
1         -0.786072       -2.980401        1.027340
6          0.526181       -0.376030        2.193295
1          0.561369        0.520531        2.815488
1          0.006978       -1.203403        2.683994
6          1.751418       -0.735606        1.495578
1          2.532671        0.032400        1.500964
1          2.167289       -1.725932        1.695080
6          1.272245       -0.646283       -1.620652
6          1.999071       -1.254683       -0.513971
1          1.809646        0.168413       -2.118136
1          0.807658       -1.329461       -2.335085
1          1.744913       -2.311415       -0.362802
6          3.495740       -1.019661       -0.472111
1          3.970653       -1.406397        0.441270
1          3.959965       -1.517356       -1.337237
1          3.721219        0.055685       -0.549782
52
TS(19a-30), M062X, ν = 12.6405i cm^-1
40         1.108976       -0.039892        0.033907
6          0.099937       -0.312710        2.358305
1         -0.955246       -0.562823        2.411282
6          0.643443        0.990782        2.331750
1          0.086152        1.922119        2.363834
6          1.167257       -1.239158        2.244800
1          1.076763       -2.323441        2.233822
6          2.056865        0.870354        2.257118
1          2.759686        1.695365        2.204244
6          2.381571       -0.496447        2.209572
1          3.387529       -0.904659        2.157470
6          1.642111       -2.267108       -1.112009
1          1.012224       -3.125598       -0.896645
6          2.802954       -1.894565       -0.403822
1          3.223972       -2.428806        0.443086
6          1.446669       -1.326283       -2.159746
1          0.626583       -1.326465       -2.874150
6          3.313948       -0.705814       -0.987056
1          4.181214       -0.140531       -0.653879
6          2.487685       -0.377469       -2.091592
1          2.605834        0.498007       -2.724617
6         -3.561998       -0.269115       -1.281343
1         -3.677371       -0.004681       -2.344234
1         -4.429799        0.173246       -0.764929
6         -3.542444       -1.798815       -1.091422
1         -4.551510       -2.223472       -0.948122
1         -3.131284       -2.279098       -1.995471
6         -1.217985       -1.611773       -0.147381
6         -2.646040       -2.206449        0.089921
1         -0.542413       -2.134277        0.546441
1         -0.948524       -1.952503       -1.161302
1         -2.550486       -3.307110        0.087361
6         -3.253131       -1.810610        1.436030
1         -4.236006       -2.286791        1.571175
1         -2.612754       -2.129079        2.274412
1         -3.402492       -0.720784        1.520940
17         2.031350        2.254563       -0.391512
13        -1.892413        0.395848       -0.408085
6         -2.233206        1.722986        1.070063
1         -2.079828        1.304090        2.079809
1         -1.513550        2.557158        0.979443
6         -3.659855        2.291531        0.997987
1         -4.414260        1.507812        1.175782
1         -3.882368        2.718439        0.006465
1         -3.835853        3.085756        1.741410
6         -0.575852        1.149642       -1.820513
1          0.486384        1.163660       -2.086010
1         -1.031451        0.531881       -2.620430
6         -1.073935        2.601776       -1.938137
1         -0.567116        3.242998       -1.202900
1         -2.159372        2.685970       -1.756852
1         -0.883242        3.021172       -2.938062
51
TS(1-9'), M062X, ν = 50.0136i cm^-1
40         1.044968       -0.140251        0.093189
6          1.641388       -2.577191       -0.130449
1          1.497510       -3.226895        0.730962
6          2.825439       -1.870374       -0.451612
1          3.752277       -1.878487        0.115748
6          0.686059       -2.310902       -1.151176
1         -0.337027       -2.677466       -1.197052
6          2.598450       -1.153881       -1.651439
1          3.318200       -0.511382       -2.151591
6          1.280851       -1.439399       -2.089744
1          0.787328       -1.029029       -2.966357
6          0.954671        1.432446        2.095419
1         -0.000840        1.882732        2.354228
6          1.909255        1.974034        1.205726
1          1.815619        2.910337        0.663085
6          1.468579        0.203240        2.594189
1          0.977402       -0.451829        3.310312
6          2.993072        1.064689        1.116189
1          3.883598        1.187453        0.502601
6          2.724889       -0.019442        1.997715
1          3.371715       -0.872300        2.184764
17        -1.936382       -0.378854       -2.071815
6          0.892166        1.510289       -1.464316
13        -2.332227        0.259822        0.031123
6         -1.109258       -1.042674        1.227504
6         -1.664375       -0.725719        2.633271
1         -0.126262       -1.531200        1.401427
1         -1.669572       -1.904201        0.815709
1         -2.758231       -0.620587        2.607232
1         -1.438579       -1.524787        3.357856
1         -1.268769        0.216019        3.041736
6         -4.160392       -0.401914        0.431828
6         -4.334273       -1.923664        0.483879
1         -4.569577        0.060704        1.348183
1         -4.777100       -0.000631       -0.394140
1         -3.815678       -2.363187        1.353945
1         -5.388971       -2.234474        0.557668
1         -3.917201       -2.400643       -0.418669
6         -2.076379        2.212710        0.340410
6         -2.683540        3.008076       -0.827196
1         -1.049132        2.563426        0.524882
1         -2.636230        2.439429        1.268582
1         -3.722056        2.697369       -1.027316
1         -2.698932        4.094332       -0.642033
1         -2.119291        2.833771       -1.757334
6          2.125041        2.161443       -2.097629
1          0.255624        1.096424       -2.260784
1          0.279641        2.290206       -0.980249
1          2.674848        1.457471       -2.740900
1          1.847343        3.014677       -2.737734
1          2.841221        2.545008       -1.351467
45
TS(20-29), M062X, ν = 33.5653i cm^-1
6          2.767929       -1.197392       -0.781217
1          3.136163       -2.120609       -1.266450
1          3.656019       -0.696963       -0.357268
6          2.097163       -0.268243       -1.804523
1          1.384755       -0.834894       -2.428659
1          2.857720        0.125022       -2.502119
13         1.132834        1.221023       -0.934726
6          2.044038        2.542912        0.216597
1          3.102433        2.249042        0.324441
1          2.066125        3.488283       -0.360260
6          1.434484        2.817872        1.600826
1          1.470480        1.923769        2.242822
1          0.377081        3.117968        1.528991
1          1.965571        3.621492        2.134957
6         -0.755286        1.498998       -1.484192
1         -0.623880        1.806448       -2.543887
1         -1.348168        0.568667       -1.598278
6         -1.567155        2.568139       -0.744112
1         -1.018431        3.522437       -0.700914
1         -1.771003        2.271065        0.295809
1         -2.537897        2.771447       -1.223695
6          0.537311       -2.251496       -0.125445
6          1.851135       -1.604919        0.379630
1          0.669085       -2.658536       -1.142233
1          0.322695       -3.144699        0.499569
1          1.614992       -0.671896        0.944812
6          2.597788       -2.515765        1.353001
1          3.528142       -2.048131        1.711017
1          1.976521       -2.756598        2.228845
1          2.859572       -3.463200        0.854750
13        -1.142252       -1.232821        0.120801
6         -1.118809       -0.057675        1.718013
1         -0.537776       -0.604815        2.485956
1         -0.500082        0.837615        1.510087
6         -2.468763        0.378972        2.304407
1         -3.087973       -0.491002        2.575437
1         -3.054609        0.968390        1.582478
1         -2.354015        0.991867        3.212547
6         -2.762706       -1.677341       -0.917025
1         -2.456075       -1.782549       -1.974111
1         -3.085666       -2.693802       -0.623552
6         -3.944069       -0.703900       -0.803225
1         -3.648059        0.327170       -1.059218
1         -4.341840       -0.674328        0.222173
1         -4.777810       -0.976257       -1.469426
52
TS(22a-23a), M062X, ν = 96.3097i cm^-1
40         1.334730       -0.112388        0.084788
6          2.107545        2.290151       -0.262913
1          2.074894        2.971992        0.581171
6          1.070879        2.065249       -1.200542
1          0.099770        2.555823       -1.223275
6          3.200266        1.455991       -0.610750
1          4.146891        1.389887       -0.077303
6          1.527569        1.099145       -2.138515
1          0.949007        0.700590       -2.969100
6          2.846369        0.737769       -1.781965
1          3.470473        0.015381       -2.303325
6          3.024380       -1.976297       -0.089568
1          4.037985       -1.713567       -0.384608
6          1.957214       -2.316790       -0.965832
1          1.996323       -2.353289       -2.052459
6          2.539339       -2.043964        1.238315
1          3.108424       -1.823497        2.138237
6          0.821942       -2.609605       -0.171518
1         -0.156475       -2.892046       -0.557435
6          1.175937       -2.428552        1.187183
1          0.515066       -2.549907        2.043140
6         -0.975449        0.097860        0.604562
1         -1.098323        0.901383       -0.130685
1         -1.059834       -0.949097        0.301263
6         -1.158369        0.413370        2.088621
1         -2.135876        0.882864        2.306096
1         -1.149361       -0.541741        2.640233
6          1.343280        0.670510        2.254242
6         -0.021859        1.304027        2.621782
1          2.164494        1.366586        2.502359
1          1.483756       -0.202245        2.914606
1         -0.112982        1.341444        3.723129
6         -0.196638        2.740055        2.128789
1         -1.135411        3.168146        2.513004
1          0.629884        3.382989        2.470134
1         -0.236760        2.797622        1.030285
17        -1.461131       -0.753459       -2.328733
13        -2.780311       -0.301421       -0.545485
6         -3.756929        1.398656       -0.787679
1         -4.492802        1.241407       -1.596662
1         -4.357441        1.622088        0.112130
6         -2.864259        2.596927       -1.132398
1         -2.234322        2.383402       -2.012893
1         -2.190371        2.848588       -0.294249
1         -3.436324        3.511011       -1.357200
6         -3.645216       -1.932886        0.157547
1         -4.355622       -2.312194       -0.598315
1         -2.893686       -2.735915        0.274321
6         -4.380666       -1.706689        1.488038
1         -5.163116       -0.937433        1.386955
1         -3.695003       -1.358806        2.278377
1         -4.871204       -2.618233        1.865913
52
TS(22b-23b), M062X, ν = 282.3482i cm^-1
40         1.517183       -0.006792        0.024410
6          1.476420       -1.731436        1.907277
1          0.879226       -1.533170        2.784843
6          2.823679       -1.353669        1.721489
1          3.438058       -0.824604        2.434769
6          1.042012       -2.395698        0.745949
1          0.053176       -2.790946        0.559141
6          3.221204       -1.786282        0.440881
1          4.202179       -1.663584        0.005788
6          2.113898       -2.419615       -0.171253
1          2.090353       -2.866297       -1.154421
6          1.401239        0.585628       -2.433359
1          0.624629        0.108252       -3.015104
6          2.691772        0.077038       -2.200349
1          3.090085       -0.843749       -2.599955
6          1.283678        1.809238       -1.735709
1          0.416518        2.453207       -1.730779
6          3.369422        0.977430       -1.346866
1          4.383434        0.874016       -0.987590
6          2.500406        2.053421       -1.068855
1          2.729296        2.912345       -0.457864
6          1.634428        1.501594        1.742973
1          1.559577        0.960341        2.691114
1          2.564732        2.076592        1.801546
6          0.425893        2.424680        1.584953
1          0.365950        3.155100        2.405640
1          0.522763        3.022761        0.671476
6         -0.811545        0.514690        0.479070
6         -0.891798        1.638488        1.508089
1         -0.860049       -0.525434        0.804441
1         -0.775606        0.750800       -0.585952
1         -1.677687        2.345797        1.211644
6         -1.290536        1.081268        2.868381
1         -1.360670        1.882504        3.608188
1         -2.257062        0.574541        2.822266
1         -0.557362        0.357532        3.235273
17        -1.588267       -1.585631       -1.737077
13        -2.702452       -0.204570       -0.370926
6         -3.738227       -1.232083        0.967977
1         -3.065731       -1.901498        1.520949
1         -4.141411       -0.541173        1.720809
6         -4.882474       -2.045298        0.359537
1         -4.513125       -2.769232       -0.372846
1         -5.598623       -1.403934       -0.164094
1         -5.448571       -2.606460        1.111241
6         -3.578040        1.245479       -1.398448
1         -2.822784        1.824982       -1.946303
1         -4.174575        0.759138       -2.182078
6         -4.472150        2.186631       -0.590384
1         -3.906431        2.741636        0.165097
1         -5.252342        1.637961       -0.053767
1         -4.978550        2.930369       -1.215643
52
TS(23a-18a), M062X, ν = 43.2479i cm^-1
40         1.485176       -0.188874       -0.062749
6          2.108877        1.818675       -1.526638
1          1.303561        2.433034       -1.921823
6          2.667225        0.679713       -2.164563
1          2.342298        0.262291       -3.113474
6          2.780202        2.002687       -0.296304
1          2.595280        2.792483        0.423285
6          3.659248        0.146940       -1.318861
1          4.265489       -0.731713       -1.526303
6          3.719795        0.954891       -0.146313
1          4.387320        0.812022        0.700924
6          2.214558       -1.678953        1.875977
1          2.561980       -1.188408        2.782248
6          3.008937       -2.035485        0.764879
1          4.081963       -1.884355        0.676741
6          0.875377       -2.063791        1.595344
1          0.020061       -1.916255        2.250662
6          2.159991       -2.608538       -0.219970
1          2.459168       -2.965598       -1.202996
6          0.845502       -2.646715        0.312087
1         -0.037844       -3.005862       -0.208845
6         -1.790199        0.505758        0.700614
1         -1.446337        1.032115       -0.207431
1         -1.133282       -0.377148        0.810418
6         -1.611874        1.432600        1.900533
1         -2.391730        2.214727        1.916273
1         -1.731943        0.860689        2.836780
6          0.894354        1.059850        1.833456
6         -0.230781        2.117516        1.910895
1          1.841915        1.523893        2.169410
1          0.656818        0.325618        2.622705
1         -0.143936        2.628362        2.888226
6         -0.162124        3.214210        0.847272
1         -0.983359        3.935763        0.981886
1          0.779685        3.780058        0.907771
1         -0.243482        2.805397       -0.172961
17        -0.187752       -0.603569       -1.894410
13        -3.527952       -0.204353        0.086869
6         -4.823461        1.075797       -0.677708
1         -5.336535        0.617241       -1.541357
1         -5.625214        1.235162        0.068762
6         -4.204269        2.424163       -1.074062
1         -3.446128        2.300809       -1.863917
1         -3.695359        2.901395       -0.220882
1         -4.951798        3.140546       -1.450059
6         -3.913146       -2.136444        0.202773
1         -3.121799       -2.655014       -0.371566
1         -3.755185       -2.462243        1.247853
6         -5.297628       -2.576612       -0.290161
1         -5.451632       -2.307042       -1.346610
1         -6.103621       -2.089284        0.281025
1         -5.451747       -3.664041       -0.206617
68
TS(24-25), M062X, ν = 67.4356i cm^-1
40        -0.078992       -1.237350        0.177269
6         -1.433242       -1.865799       -1.885513
1         -2.517987       -1.807193       -1.834257
6         -0.637495       -2.975956       -1.513986
1         -1.012560       -3.939387       -1.178550
6         -0.566999       -0.819859       -2.284324
1         -0.876989        0.169412       -2.615881
6          0.730889       -2.622774       -1.713007
1          1.601639       -3.250149       -1.539883
6          0.767946       -1.296310       -2.195102
1          1.672561       -0.737404       -2.420772
6          1.453715       -2.804939        1.359105
1          2.290261       -3.213742        0.798947
6          0.146640       -3.355903        1.486585
1         -0.200373       -4.288895        1.050494
6          1.497184       -1.616085        2.124366
1          2.370922       -0.976302        2.228618
6         -0.611618       -2.494953        2.312266
1         -1.656616       -2.623898        2.580769
6          0.214544       -1.404068        2.689742
1         -0.087783       -0.558395        3.305156
6         -1.678553        2.380448       -0.408273
1         -1.765774        3.399934       -0.823189
1         -1.092115        1.830279       -1.172230
6         -0.888288        2.425701        0.910697
1         -1.169036        3.334146        1.469610
1         -1.154764        1.585197        1.576596
6          1.232681        1.128877        0.136836
6          0.639791        2.417784        0.734129
1          0.850571        0.840583       -0.856581
1          1.431281        0.335766        0.881994
1          1.088460        2.524037        1.738109
6          1.082712        3.627153       -0.097196
1          0.596737        4.544911        0.267852
1          2.170665        3.779265       -0.046400
1          0.809536        3.499182       -1.156604
17        -2.444059       -0.618368        0.770053
13        -3.443354        1.463951       -0.364308
6         -4.101441        0.639861       -2.050970
1         -4.572331        1.437510       -2.655897
1         -3.261825        0.284898       -2.677344
6         -5.119421       -0.491353       -1.841158
1         -6.007439       -0.129073       -1.299871
1         -4.702710       -1.310763       -1.229388
1         -5.473767       -0.935101       -2.785853
6         -4.761844        1.832966        1.067179
1         -5.461291        2.609087        0.703393
1         -5.387917        0.932866        1.207852
6         -4.165292        2.269913        2.412057
1         -3.577554        3.195950        2.308601
1         -3.482808        1.504000        2.816765
1         -4.933359        2.456990        3.180026
17         3.636129       -0.980327       -0.469860
13         3.282475        1.277534       -0.314053
6          3.657605        2.080248       -2.090052
1          3.469592        3.167794       -2.039818
1          4.742612        1.982974       -2.276024
6          2.891847        1.480357       -3.274435
1          1.797222        1.530551       -3.123659
1          3.158801        0.419922       -3.417628
1          3.098555        1.990662       -4.229225
6          4.227452        1.945791        1.301472
1          5.311988        1.952037        1.091130
1          3.961942        3.005490        1.472626
6          3.967562        1.140408        2.580279
1          4.284117        0.091048        2.455181
1          2.893673        1.135174        2.845337
1          4.501521        1.534092        3.460490
68
TS(27-28), M062X, ν = 51.7768i cm^-1
40        -0.689387       -1.485140       -0.011485
6          0.880990       -2.242212        1.827106
1          1.879420       -1.813970        1.833612
6          0.469782       -3.383868        1.087630
1          1.111420       -4.000380        0.461873
6         -0.247877       -1.710684        2.480694
1         -0.272401       -0.809994        3.091207
6         -0.912483       -3.594797        1.354306
1         -1.524376       -4.412641        0.984272
6         -1.358862       -2.557252        2.194115
1         -2.374107       -2.416520        2.553485
6         -2.311088       -1.142056       -1.923231
1         -2.926483       -0.244595       -1.889900
6         -2.614566       -2.383324       -1.299711
1         -3.518172       -2.608815       -0.737749
6         -1.040735       -1.254799       -2.524981
1         -0.502683       -0.465426       -3.046717
6         -1.537762       -3.272954       -1.560838
1         -1.475120       -4.314827       -1.260472
6         -0.556769       -2.571674       -2.295112
1          0.404879       -2.960969       -2.619127
6          2.959412        2.330372       -0.833793
1          3.815498        2.309433       -1.534391
1          3.219134        3.131606       -0.111513
6          1.719005        2.784751       -1.618402
1          1.889433        3.826930       -1.948392
6         -0.247554        1.518379       -0.359047
6          0.433210        2.848784       -0.776933
1          0.363793        1.044338        0.435580
1         -0.238622        0.864057       -1.251834
1         -0.301348        3.440490       -1.360195
1          0.633136        3.438519        0.135638
17         1.735534       -1.096440       -0.861278
13         3.133208        0.681267        0.277144
6          2.427992        0.772627        2.153773
1          1.334258        0.643834        2.243891
1          2.878715       -0.037456        2.757501
6          2.809032        2.125437        2.782324
1          2.333602        2.963270        2.247135
1          3.897464        2.299999        2.737685
1          2.512466        2.206464        3.840824
6          4.839584       -0.315827        0.073581
1          5.631731        0.245930        0.604797
1          4.761436       -1.277148        0.615134
6          5.277100       -0.568398       -1.375076
1          5.406154        0.377500       -1.925495
1          4.522239       -1.154089       -1.925683
1          6.230241       -1.117464       -1.449363
17        -2.676821       -0.124060        1.039287
13        -2.082270        2.073804        0.199534
6         -2.126812        3.150264        1.858187
1         -1.907036        4.204812        1.608951
1         -3.145813        3.159068        2.283916
6         -1.122206        2.647253        2.904561
1         -0.090804        2.658133        2.512753
1         -1.342265        1.605835        3.197287
1         -1.121697        3.247214        3.828865
6         -3.350262        2.405080       -1.299309
1         -2.873578        2.138083       -2.262079
1         -4.221173        1.730448       -1.199244
6         -3.844708        3.859670       -1.362737
1         -3.008816        4.564285       -1.502465
1         -4.347877        4.149833       -0.426831
1         -4.556572        4.035808       -2.185135
6          1.522091        1.961563       -2.892215
1          2.365712        2.111316       -3.582309
1          1.476693        0.884586       -2.668686
1          0.597588        2.252693       -3.419752
67
TS'(6-7), M062X, ν = 53.9370i cm^-1
40        -0.321971       -0.954500        0.232688
6         -0.686483       -2.159237        2.411748
1         -1.668076       -2.589364        2.594474
6         -0.276603       -0.839498        2.764526
1         -0.899123       -0.092466        3.252237
6          0.398145       -2.794234        1.772100
1          0.405789       -3.815967        1.400974
6          1.057375       -0.671158        2.346065
1          1.656674        0.229753        2.448654
6          1.471937       -1.863759        1.693292
1          2.449609       -2.037262        1.247496
17         1.328490        0.918003       -0.308665
6          0.327794       -2.837360       -1.264734
1          1.040803       -3.572415       -0.899444
6          0.651996       -1.666902       -1.983569
1          1.654719       -1.320434       -2.223799
6         -1.089259       -2.885961       -1.114191
1         -1.658558       -3.660259       -0.603976
6         -0.562380       -0.995491       -2.296827
1         -0.646088       -0.050782       -2.830419
6         -1.633296       -1.760790       -1.784397
1         -2.687904       -1.501696       -1.840401
17        -2.792522       -0.544131        0.848069
13         3.861653        0.772581       -0.384868
6          4.264530       -0.784810       -1.562379
1          5.324559       -0.619768       -1.840657
1          3.729277       -0.714534       -2.527296
6          4.122277        2.579248       -1.156571
1          3.724936        2.620877       -2.185953
1          3.536362        3.317665       -0.580572
6          4.267463        0.591693        1.556559
1          3.842344       -0.323601        2.006985
1          5.361873        0.450354        1.644884
6          5.605419        2.987013       -1.157112
1          6.216430        2.294135       -1.759365
1          5.773605        3.997388       -1.564427
1          6.027423        2.978161       -0.137896
6          4.134063       -2.194086       -0.972917
1          4.552134       -2.981102       -1.621849
1          4.647065       -2.270776        0.000444
1          3.078311       -2.461803       -0.794951
6          3.857675        1.829496        2.369272
1          4.390499        2.725686        2.014308
1          2.783024        2.059857        2.259550
1          4.065688        1.732365        3.447422
13        -3.674333        1.481689       -0.389976
6         -4.897996        2.174298        1.002838
1         -5.483210        3.014095        0.584903
1         -5.646636        1.399575        1.248565
6         -4.178016        2.631940        2.278943
1         -3.462039        3.442580        2.066548
1         -3.600567        1.807248        2.729827
1         -4.868799        3.003607        3.052880
6         -1.778831        2.094099       -0.463753
1         -1.391108        2.124444        0.573655
1         -1.293735        1.216457       -0.951598
6         -1.331679        3.345032       -1.220081
1         -1.745745        4.251740       -0.752491
1         -1.683107        3.330546       -2.264002
1         -0.234841        3.457295       -1.239885
6         -4.416835        0.668606       -2.046884
1         -4.951706        1.467345       -2.594223
1         -3.605877        0.362310       -2.734732
6         -5.384822       -0.500836       -1.810163
1         -6.228530       -0.193652       -1.172059
1         -4.895211       -1.339871       -1.286010
1         -5.812891       -0.902885       -2.742832
35
TS'(11-12), M062X, ν = 94.3234i cm^-1
40         0.068457        0.040812        0.218073
6          1.588151       -2.039488        0.348823
1          1.905328       -2.386101        1.329157
6          2.277853       -1.122423       -0.479704
1          3.231186       -0.651032       -0.249683
6          0.408466       -2.433213       -0.332238
1         -0.332685       -3.136247        0.034961
6          1.514996       -0.917395       -1.652780
1          1.778412       -0.265785       -2.483561
6          0.356763       -1.739249       -1.562029
1         -0.430925       -1.820864       -2.308610
6         -0.361353        2.257282       -0.999288
1          0.475133        2.864505       -1.333011
6         -1.030955        2.347483        0.258517
1         -0.778292        3.017723        1.077514
6         -1.017912        1.276565       -1.771821
1         -0.742725        0.969714       -2.778858
6         -2.097875        1.423274        0.244036
1         -2.791109        1.235507        1.059405
6         -2.079456        0.745011       -1.000682
1         -2.761176       -0.042680       -1.310880
6         -1.454471       -1.173205        1.505068
1         -1.815608       -0.511692        2.309480
1         -0.864855       -1.948113        2.023498
6          2.270496        1.930044        0.498077
1          2.791287        1.518588       -0.367639
1          1.850521        2.930440        0.394044
6          2.246619        1.307572        1.694771
1          2.758473        0.359924        1.868044
1          0.449907        0.174393        2.038368
1          1.837862        1.798660        2.576955
6         -2.668506       -1.821679        0.826642
1         -3.430258       -1.072430        0.556156
1         -2.412176       -2.358397       -0.104963
1         -3.173495       -2.552052        1.482333
35
TS"(11-12), M062X, ν = 80.3859i cm^-1
40        -0.046253       -0.116507        0.137166
6          1.924251       -0.923799        1.543078
1          1.951552       -0.675326        2.599592
6          2.469623       -0.155140        0.486726
1          2.988685        0.795685        0.585678
6          1.313723       -2.069625        0.978083
1          0.791196       -2.847090        1.530350
6          2.228777       -0.847284       -0.731594
1          2.524586       -0.518699       -1.724196
6          1.517939       -2.027501       -0.428395
1          1.181370       -2.772092       -1.146645
6         -1.740154       -1.964396       -0.141464
1         -1.431688       -2.972749        0.124125
6         -1.581852       -1.351053       -1.416476
1         -1.141267       -1.807283       -2.300244
6         -2.363610       -1.034937        0.719917
1         -2.618162       -1.196063        1.763135
6         -2.131762       -0.048572       -1.342525
1         -2.160021        0.675809       -2.151794
6         -2.596172        0.153976       -0.022209
1         -3.062382        1.058139        0.362399
6         -0.743860        2.989124        0.759742
1         -1.708687        3.015611        0.248163
1          0.096238        3.456318        0.247098
6          0.468837        1.449293       -1.536646
1          0.486826        0.824341       -2.453536
1         -0.385831        2.131488       -1.687870
6          1.756478        2.283669       -1.503396
1          2.656080        1.660689       -1.628828
1          1.892688        2.821976       -0.548663
1          1.791761        3.045035       -2.301579
6         -0.612111        2.447179        1.976032
1         -1.459600        2.017570        2.510798
1         -0.348899        0.089100        1.937008
1          0.345030        2.452222        2.503107
51
TS(9'-10), M062X, ν = 115.0614i cm^-1
40         1.193281       -0.158301        0.074788
6          0.373352       -1.964928       -1.512889
1         -0.666634       -2.274138       -1.440038
6          1.476341       -2.519685       -0.807610
1          1.436001       -3.346215       -0.100337
6          0.860353       -0.923440       -2.335625
1          0.251743       -0.294913       -2.981097
6          2.642393       -1.821990       -1.205068
1          3.653940       -2.011676       -0.853899
6          2.261104       -0.825946       -2.137041
1          2.929236       -0.112350       -2.614719
6          1.658614        1.119168        2.234629
1          0.816878        1.595457        2.733423
6          2.481219        1.707500        1.244906
1          2.385216        2.715284        0.850624
6          2.124958       -0.203693        2.458802
1          1.711737       -0.922241        3.163528
6          3.431237        0.742630        0.831178
1          4.199274        0.884590        0.073089
6          3.216398       -0.437450        1.595123
1          3.790707       -1.358474        1.532251
17        -2.544817       -0.181866       -1.963743
6          0.553931        1.738440       -0.984367
13        -2.711190        0.274987        0.168871
6         -0.713144       -0.931631        1.222479
6         -1.228487       -0.520779        2.614470
1         -0.068267       -1.831161        1.375571
1         -1.519811       -1.459379        0.663135
1         -1.738707        0.456372        2.616193
1         -1.937723       -1.253815        3.031921
1         -0.400073       -0.425821        3.329903
6         -4.106386       -0.852657        0.984129
6         -3.961477       -2.369096        0.813589
1         -4.243552       -0.594256        2.048372
1         -5.036037       -0.521874        0.482220
1         -3.115866       -2.762423        1.402660
1         -4.858277       -2.919112        1.139218
1         -3.777312       -2.636062       -0.239770
6         -2.414908        2.150659        0.699365
6         -2.685613        3.183273       -0.403826
1         -1.398159        2.282755        1.107509
1         -3.097081        2.330042        1.551415
1         -3.711357        3.094532       -0.794691
1         -2.561635        4.217072       -0.043998
1         -2.006604        3.044615       -1.258448
6          1.476793        2.428222       -1.993423
1         -0.389116        1.461817       -1.490001
1          0.274487        2.459248       -0.196699
1          1.635665        1.806969       -2.888676
1          1.063912        3.388248       -2.344852
1          2.473461        2.644265       -1.569946
51
TS(9''-10), M062X, ν = 54.3448i cm^-1
40         1.273183       -0.007501       -0.089617
6          0.699011       -2.415068       -0.772536
1          0.164549       -2.581310       -1.705475
6          0.109392       -2.211687        0.502575
1         -0.953317       -2.204739        0.732453
6          2.104028       -2.365031       -0.620415
1          2.837822       -2.480717       -1.413523
6          1.152919       -2.037460        1.441073
1          1.024542       -1.862560        2.506762
6          2.387595       -2.118618        0.747397
1          3.378750       -2.014444        1.185311
6          1.340464        2.514667        0.391607
1          1.281345        3.206143       -0.445249
6          2.529982        1.973082        0.934856
1          3.539003        2.179748        0.588197
6          0.244210        1.992833        1.119904
1         -0.808470        2.209061        0.952715
6          2.170471        1.102779        1.992379
1          2.858187        0.529170        2.610936
6          0.753608        1.115476        2.107136
1          0.153612        0.555566        2.819857
17        -2.467534       -0.055840        1.801486
6          2.987666        0.338301       -1.555492
13        -2.908716       -0.089530       -0.328284
6         -0.331841        0.398562       -1.701271
6         -0.504954        1.824227       -2.237249
1          0.261774       -0.177641       -2.447417
1         -1.289739       -0.158863       -1.786821
1         -1.015389        2.480267       -1.514708
1          0.475758        2.279407       -2.446997
1         -1.079380        1.861803       -3.177939
6         -3.700829        1.572152       -1.003369
6         -3.562701        2.825748       -0.131133
1         -3.351978        1.766491       -2.031762
1         -4.774013        1.320556       -1.112690
1         -2.525430        3.195236       -0.111665
1         -4.188371        3.654371       -0.497062
1         -3.848703        2.625227        0.912278
6         -3.165827       -1.910969       -1.031943
6         -3.869188       -2.854913       -0.043806
1         -2.193399       -2.341259       -1.327519
1         -3.747364       -1.837404       -1.968070
1         -4.865651       -2.479650        0.237183
1         -4.006092       -3.863861       -0.462199
1         -3.296932       -2.957047        0.891425
6          4.437399        0.017429       -1.178672
1          2.716628       -0.241117       -2.459225
1          2.911673        1.402538       -1.850259
1          4.575234       -1.056627       -0.973019
1          5.152730        0.282819       -1.974673
1          4.758245        0.553008       -0.269990
