26
Cp*Ga, B3LYP-D3/def2-TZVP, C5v
Ga         1.42534       -0.00025        0.00000
C         -0.68638        0.37419        1.15184
C         -0.68676       -0.97975        0.71186
C         -0.68676       -0.97975       -0.71186
C         -0.68638        0.37419       -1.15184
C         -0.68659        1.21090        0.00000
C         -0.76703        0.83611        2.57388
H         -1.80828        0.94109        2.89632
H         -0.28766        1.80607        2.71176
H         -0.28815        0.13180        3.25522
C         -0.76826       -2.18911        1.59118
H         -1.80971       -2.46288        1.79011
H         -0.28978       -2.01958        2.55647
H         -0.28908       -3.05528        1.13313
C         -0.76826       -2.18911       -1.59118
H         -0.28908       -3.05528       -1.13313
H         -0.28978       -2.01958       -2.55647
H         -1.80971       -2.46288       -1.79011
C         -0.76703        0.83611       -2.57388
H         -1.80828        0.94109       -2.89632
H         -0.28815        0.13180       -3.25522
H         -0.28766        1.80607       -2.71176
C         -0.76891        2.70602       -0.00000
H         -0.29048        3.13732       -0.88011
H         -0.29048        3.13732        0.88011
H         -1.81067        3.04337       -0.00000
81
DipTerPPMe3, B3LYP-D3/def2-TZVP, C1
C          2.67847        3.16135       -1.22227
C         -1.38518        3.35264       -1.97894
C          4.69636        0.94407       -0.55035
C          5.27584       -0.30546       -0.69382
C          2.81787        2.47219        0.14061
C          3.42776        1.08618        0.01150
C          4.58395       -1.43842       -0.28688
C          3.60597        3.33976        1.12915
C         -1.44520        2.81790       -0.54729
C         -3.80801        2.02185       -0.84317
C         -2.53476        1.78036       -0.33450
C          2.74173       -0.06416        0.43410
C         -4.87091        1.17913       -0.55390
C          3.31387       -1.33732        0.27219
C          2.67338       -3.72486       -0.30356
C         -1.60596        3.95758        0.46948
C          0.20035        0.10874        0.38919
C         -2.32186        0.63459        0.46352
C          2.56013       -2.58058        0.70729
C         -4.66680        0.07507        0.25504
C          1.41850        0.09463        1.11496
C         -0.98381        0.42595        1.09951
C         -3.40236       -0.21922        0.76919
C         -3.90543       -2.70018        1.02615
C          3.00137       -3.03945        2.10322
C          1.43623        0.31900        2.48844
C         -3.25357       -1.45487        1.64593
C         -0.92349        0.66201        2.47566
C          0.26686        0.59478        3.17897
C         -3.83764       -1.22913        3.04838
H          3.65349        3.35517       -1.67471
H          2.10158        2.54307       -1.91089
H         -1.28412        2.53059       -2.68810
H          2.16648        4.12021       -1.11072
H          5.23570        1.82322       -0.88013
H          6.26374       -0.40003       -1.12754
H         -0.51644        4.00361       -2.09429
H         -2.26954        3.93758       -2.24074
H          4.62849        3.50542        0.78245
H         -3.97842        2.89728       -1.45525
H          5.04032       -2.41153       -0.41308
H          2.40109       -3.38610       -1.30473
H          3.12969        4.31569        1.24903
H         -0.48915        2.34228       -0.35167
H          1.81261        2.35870        0.54500
H         -5.85669        1.38967       -0.94968
H          3.68644       -4.12863       -0.35097
H         -0.79640        4.68329        0.36069
H          3.65907        2.86330        2.10970
H         -2.55371        4.48192        0.32482
H          2.01276       -4.54795       -0.02000
H         -3.62277       -2.83425       -0.01656
H          1.50663       -2.30505        0.77006
H         -5.50114       -0.57437        0.48543
H         -1.58402        3.57556        1.49146
H          4.06030       -3.30861        2.10423
H         -4.99435       -2.63975        1.06650
H         -2.18709       -1.65184        1.76383
H          2.38699        0.30018        3.00613
H         -3.60793       -3.59454        1.57766
H          2.85371       -2.24860        2.83913
H          2.42813       -3.91336        2.42352
H         -1.83315        0.93865        2.99014
H         -4.90881       -1.02453        2.98706
H          0.28592        0.78487        4.24442
H         -3.36612       -0.38830        3.55377
H         -3.69800       -2.11812        3.66788
P          0.40935       -0.04835       -1.44943
C         -0.23525       -2.18815       -3.58107
H          0.74100       -2.62924       -3.39162
H         -0.90234       -2.92799       -4.02546
H         -0.11216       -1.35568       -4.27412
C         -0.99995       -2.99535       -0.90760
H         -1.74347       -3.72022       -1.24119
H         -0.01546       -3.45667       -0.88983
H         -1.24479       -2.66305        0.09798
C         -2.66315       -1.21348       -2.49300
H         -3.23046       -0.85159       -1.64186
H         -2.64966       -0.43111       -3.25157
H         -3.13892       -2.10877       -2.89924
P         -0.92923       -1.55589       -2.01893
13
PMe3, B3LYP-D3/def2-TZVP, C3v
P          0.54094       -0.00023        0.00000
C         -0.33786        0.81455        1.41044
H         -0.04415        1.86414        1.46525
H         -0.04445        0.33741        2.34699
H         -1.42518        0.75690        1.31014
C         -0.33776       -1.62914       -0.00000
H         -0.04417       -2.20149        0.88155
H         -0.04417       -2.20149       -0.88155
H         -1.42514       -1.51364       -0.00000
C         -0.33786        0.81455       -1.41044
H         -0.04445        0.33740       -2.34699
H         -0.04415        1.86414       -1.46525
H         -1.42518        0.75690       -1.31014
94
DipTerPGaCp* (1a), B3LYP-D3/def2-TZVP, C1
P          0.61310       -0.81158       -0.00718
Ga        -1.61401       -0.71216       -0.11176
C          1.15515        0.93345       -0.06635
C          2.56630        1.10073       -0.04267
C          3.13888        2.36358       -0.10173
H          4.21897        2.44444       -0.08258
C          2.35140        3.50617       -0.17857
H          2.80383        4.48786       -0.22498
C          0.97253        3.36369       -0.18369
H          0.33921        4.24147       -0.22650
C          0.36768        2.10765       -0.12618
C          3.45293       -0.09757        0.06717
C          3.80901       -0.58145        1.33885
C          4.65911       -1.68165        1.42479
H          4.94638       -2.06200        2.39692
C          5.13906       -2.30161        0.28083
H          5.79946       -3.15619        0.36391
C          4.76591       -1.83179       -0.96950
H          5.13619       -2.32886       -1.85730
C          3.91759       -0.73410       -1.09685
C          3.29133        0.07611        2.60630
H          2.53407        0.80239        2.31219
C          4.40992        0.84481        3.32127
H          5.20979        0.17037        3.63626
H          4.02522        1.35041        4.21038
H          4.84647        1.59775        2.66284
C          2.61060       -0.92729        3.54387
H          1.82089       -1.46401        3.01677
H          2.16349       -0.40623        4.39410
H          3.31910       -1.65786        3.94076
C          3.51256       -0.24141       -2.47457
H          2.72683        0.50134       -2.33672
C          4.68476        0.45469       -3.17688
H          5.05616        1.28932       -2.57986
H          4.37630        0.84200       -4.15106
H          5.51369       -0.23930       -3.33520
C          2.92472       -1.36010       -3.34117
H          3.66942       -2.12316       -3.57825
H          2.55884       -0.95117       -4.28627
H          2.09056       -1.83960       -2.82748
C         -1.12152        2.08904       -0.09823
C         -1.79084        2.14435        1.14338
C         -3.17901        2.27870        1.15235
H         -3.70265        2.34489        2.09710
C         -3.89834        2.33408       -0.03300
H         -4.97476        2.45171       -0.00768
C         -3.24131        2.22892       -1.24989
H         -3.81342        2.25281       -2.16796
C         -1.85288        2.09656       -1.30557
C         -1.01406        2.09835        2.44765
H          0.00250        1.79154        2.20558
C         -0.94187        3.49173        3.08476
H         -0.47635        4.20750        2.40600
H         -0.35228        3.46193        4.00354
H         -1.93954        3.86094        3.33467
C         -1.57202        1.06338        3.42864
H         -0.93803        1.01077        4.31567
H         -1.59004        0.07244        2.97384
H         -2.58305        1.31204        3.75888
C         -1.14053        2.00541       -2.64358
H         -0.12058        1.67782       -2.44175
C         -1.06547        3.38414       -3.31252
H         -2.06581        3.77303       -3.51776
H         -0.52539        3.32112       -4.25962
H         -0.54807        4.10095       -2.67423
C         -1.77195        0.97170       -3.58089
H         -1.80537       -0.01260       -3.11154
H         -1.17932        0.88371       -4.49315
H         -2.78753        1.24783       -3.87303
C         -3.36288       -1.79698        0.87452
C         -2.41456       -2.78932        1.19464
C         -1.91051       -3.34543       -0.01651
C         -2.54473       -2.72251       -1.10550
C         -3.44434       -1.72123       -0.59213
C         -4.30616       -1.10923        1.80980
H         -5.22695       -1.69157        1.91754
H         -4.58194       -0.11990        1.44921
H         -3.87382       -0.98830        2.80190
C         -1.90214       -3.13146        2.55568
H         -1.98317       -4.20378        2.74952
H         -2.45214       -2.61053        3.33813
H         -0.84545       -2.86324        2.65211
C         -0.78934       -4.32853       -0.10273
H          0.17899       -3.82875        0.01384
H         -0.78067       -4.84063       -1.06472
H         -0.86242       -5.08303        0.68244
C         -2.28091       -3.00812       -2.55093
H         -2.55943       -4.03484       -2.80255
H         -1.22382       -2.88625       -2.79989
H         -2.85294       -2.34633       -3.19991
C         -4.57100       -1.08404       -1.34566
H         -4.28566       -0.83216       -2.36655
H         -4.90824       -0.16886       -0.86395
H         -5.42276       -1.76985       -1.39846
112
TipTerPGaCp* (1b), B3LYP-D3/def2-TZVP, C1
Ga        -0.58580        1.57835        0.52139
P         -0.02301       -0.55819        0.79777
C          0.52392        1.21309       -2.03574
C         -2.43888        2.84797        1.08536
C         -2.73724        1.84095        2.01753
C         -1.13008        3.41596        1.44645
C         -0.71115        2.73798        2.65312
C         -1.67498        1.77054        2.96968
C          0.74616       -1.01541       -0.79808
C          1.40921        2.24458       -1.65070
C         -0.72322        1.53856       -2.60626
C          0.95100       -0.21185       -1.94486
C         -3.33845        3.41420        0.03353
C         -3.88188        0.88225        1.96776
C         -0.63087        4.74903        0.97837
C          0.56066        2.99056        3.40162
C         -1.55595        0.73236        4.03673
C          1.19223       -2.36347       -0.86165
C          2.74904        1.91443       -1.01599
C          1.05678        3.56559       -1.91695
C         -1.02807        2.87793       -2.85484
C         -1.70514        0.44674       -2.99398
C          1.57109       -0.74218       -3.07719
H         -2.79265        3.66336       -0.87447
H         -3.81875        4.33031        0.39249
H         -4.12470        2.71313       -0.24043
H         -4.61261        1.16199        1.21017
H         -4.39968        0.83389        2.92856
H         -3.52951       -0.12880        1.73838
H          0.45176        4.83222        1.06791
H         -1.07792        5.54996        1.57618
H         -0.88605        4.92715       -0.06308
H          1.17516        3.73832        2.90234
H          1.15897        2.08177        3.50188
H          0.35274        3.35841        4.40996
H         -1.22839       -0.22382        3.61336
H         -2.51382        0.55810        4.53057
H         -0.83098        1.02231        4.79680
C          1.00167       -3.26411        0.31532
C          1.80489       -2.86116       -2.00310
H          2.69516        0.88046       -0.67461
C          3.06028        2.78016        0.20758
C          3.87402        2.00603       -2.05543
C         -0.14148        3.90351       -2.54215
H          1.74276        4.35994       -1.64744
H         -1.97345        3.11556       -3.32460
H         -1.32129       -0.48809       -2.58687
C         -1.77563        0.29432       -4.51861
C         -3.09538        0.66583       -2.39010
H          1.71026       -0.10000       -3.93846
C          2.00255       -2.05856       -3.12040
C          2.00400       -3.36523        1.29237
C         -0.18720       -4.00433        0.44688
H          2.12977       -3.89458       -2.00793
H          3.17920        3.83431       -0.05234
H          3.99120        2.44864        0.67082
H          2.27143        2.69768        0.95609
H          3.68668        1.33641       -2.89537
H          4.83075        1.72914       -1.60737
H          3.96261        3.02339       -2.44426
C         -0.39534        5.34735       -2.93339
H         -2.14527        1.20850       -4.98949
H         -2.44865       -0.52146       -4.79074
H         -0.79129        0.07527       -4.93445
H         -3.03884        0.72581       -1.30285
H         -3.74961       -0.17027       -2.64453
H         -3.56354        1.57954       -2.76258
H          2.48155       -2.45226       -4.00713
C          1.81200       -4.23098        2.36715
C          3.28240       -2.55152        1.19897
C         -0.33566       -4.85498        1.53653
C         -1.29837       -3.89178       -0.58287
H          0.18529        5.96975       -2.24458
C         -1.85783        5.78426       -2.83279
C          0.14476        5.59917       -4.35024
C          0.65429       -4.98567        2.50723
H          2.58306       -4.31749        3.12428
H          3.16845       -1.85774        0.36598
C          4.48680       -3.44758        0.88508
C          3.52181       -1.70919        2.45708
H         -1.25043       -5.42642        1.63435
C         -2.65735       -3.59310        0.05853
C         -1.35797       -5.14657       -1.46291
H         -1.05736       -3.04819       -1.22928
H         -2.49077        5.23754       -3.53452
H         -1.94891        6.84495       -3.07379
H         -2.25827        5.63361       -1.83005
H          1.19992        5.33186       -4.42236
H          0.03550        6.65048       -4.62592
H         -0.40308        4.99722       -5.07898
C          0.47256       -5.90450        3.69811
H          5.39427       -2.84951        0.77072
H          4.32711       -4.00470       -0.03979
H          4.65875       -4.17105        1.68563
H          3.69176       -2.33532        3.33576
H          2.66168       -1.06763        2.65245
H          4.40311       -1.07620        2.32669
H         -3.00661       -4.42340        0.67632
H         -3.40993       -3.41840       -0.71430
H         -2.59309       -2.70139        0.68305
H         -0.40386       -5.31691       -1.96450
H         -2.13280       -5.04784       -2.22724
H         -1.58395       -6.03214       -0.86407
C          0.25546       -7.36134        3.27256
C         -0.66187       -5.42183        4.61121
H          1.40131       -5.86433        4.27588
H         -0.67205       -7.47129        2.70654
H          0.19169       -8.01388        4.14653
H          1.07428       -7.71113        2.64164
H         -0.48772       -4.39652        4.94167
H         -0.74652       -6.05942        5.49459
H         -1.62053       -5.44411        4.08810
68
DipTerP phosphafluorene (2a), B3LYP-D3/def2-TZVP, C1
P          0.18104        0.65855       -1.37683
C          0.14742       -0.37164        0.12050
C          1.44207       -0.72213        0.57647
C          1.53240       -1.57816        1.68055
C          0.38319       -2.07435        2.28164
C         -0.87682       -1.72662        1.81338
C         -1.00996       -0.86191        0.72900
C         -2.36404       -0.47525        0.22792
C         -3.10109        0.52092        0.89682
C         -4.35988        0.86628        0.40851
C         -4.88372        0.24663       -0.71532
C         -4.15430       -0.73606       -1.36514
C         -2.89235       -1.11329       -0.90967
C          2.52329       -0.09344       -0.22498
C          3.92713       -0.19619       -0.09053
C          4.72339        0.53544       -0.97319
C          4.19111        1.32551       -1.98410
C          2.81734        1.39505       -2.14827
C          1.99470        0.70440       -1.26934
C         -2.56884        1.19797        2.14984
C         -3.16986        0.55904        3.41033
C         -2.80297        2.71279        2.16705
C         -2.14911       -2.24303       -1.60130
C         -2.73521       -3.59694       -1.17629
C         -2.12440       -2.10074       -3.12569
C          4.59884       -1.02941        0.98839
C          6.01949       -1.48690        0.64464
C          4.59948       -0.27095        2.32551
C         -0.32345        2.35101       -0.72816
C          0.44722        2.81736        0.50216
C         -0.25857        3.37694       -1.86043
H          2.48146       -1.86828        2.09423
H          0.47558       -2.74208        3.12892
H         -1.76365       -2.12789        2.28583
H         -4.93804        1.63083        0.91026
H         -4.57452       -1.22021       -2.23684
H          5.79811        0.47849       -0.88050
H          2.39055        1.97247       -2.95840
H         -1.49150        1.03312        2.18165
H         -2.75943        1.02336        4.31011
H         -2.96056       -0.50947        3.45440
H         -4.25455        0.68835        3.42578
H         -2.27052        3.16234        3.00738
H         -3.86042        2.95766        2.28335
H         -2.44955        3.18592        1.25094
H         -1.11467       -2.21774       -1.26144
H         -2.17462       -4.41841       -1.62836
H         -3.77828       -3.68515       -1.48929
H         -2.69947       -3.71493       -0.09191
H         -1.49880       -2.88146       -3.56362
H         -1.71452       -1.13302       -3.41618
H         -3.12090       -2.19862       -3.56156
H          4.01463       -1.94239        1.10250
H          6.05833       -1.98101       -0.32743
H          6.36540       -2.19562        1.39945
H          6.72870       -0.65720        0.63456
H          4.99162       -0.89774        3.13001
H          3.60011        0.06111        2.60577
H          5.23305        0.61534        2.24650
H         -1.37340        2.19797       -0.46687
H          0.40512        2.08570        1.30824
H          0.03323        3.75722        0.87730
H          1.49741        2.98764        0.26010
H         -0.81539        3.04428       -2.73787
H          0.77394        3.56437       -2.16270
H         -0.67982        4.33000       -1.53064
H          4.85159        1.86690       -2.64970
H         -5.86235        0.52867       -1.08362
107
DipTerPGaCp*.PMe3, B3LYP-D3/def2-TZVP, C1
P          0.93894       -0.36275       -0.38305
Ga        -1.24704       -0.56078       -0.36481
C          1.76415        1.14610        0.26304
C          3.09042        0.90503        0.71543
C          3.93777        1.95664        1.03963
H          4.94060        1.73136        1.38124
C          3.51603        3.27330        0.91225
H          4.18562        4.09246        1.14073
C          2.21702        3.52116        0.50303
H          1.86285        4.54200        0.42417
C          1.32499        2.48602        0.20583
C          3.61259       -0.49110        0.84788
C          3.32871       -1.23373        2.00818
C          3.85180       -2.51855        2.12921
H          3.64807       -3.09760        3.02130
C          4.63004       -3.07028        1.12164
H          5.03096       -4.07070        1.23086
C          4.89504       -2.33662       -0.02430
H          5.49848       -2.77449       -0.80985
C          4.39448       -1.04501       -0.17993
C          2.47362       -0.65784        3.12297
H          2.04619        0.27458        2.75914
C          3.32324       -0.31980        4.35397
H          3.78432       -1.21740        4.77295
H          2.70869        0.13899        5.13254
H          4.12205        0.37731        4.09493
C          1.30082       -1.57564        3.48517
H          0.71569       -1.80513        2.59366
H          0.64600       -1.08464        4.20866
H          1.64095       -2.51385        3.92946
C          4.68284       -0.27821       -1.45876
H          4.16515        0.67834       -1.39410
C          6.17887        0.02130       -1.60862
H          6.55532        0.57395       -0.74585
H          6.36274        0.61973       -2.50398
H          6.76154       -0.89883       -1.69522
C          4.13030       -1.00388       -2.69140
H          4.61238       -1.97343       -2.83781
H          4.30057       -0.40787       -3.59135
H          3.05719       -1.16491       -2.58462
C         -0.07212        2.90792       -0.10752
C         -0.87651        3.40051        0.94457
C         -2.11590        3.95456        0.63215
H         -2.74441        4.34630        1.41937
C         -2.56569        4.00953       -0.67914
H         -3.53219        4.44499       -0.90145
C         -1.77986        3.50390       -1.70156
H         -2.13738        3.55724       -2.72111
C         -0.52601        2.95368       -1.43698
C         -0.39578        3.32418        2.38930
H          0.66936        3.55362        2.38254
C         -1.06097        4.33408        3.32484
H         -0.97542        5.35346        2.94412
H         -0.58190        4.29770        4.30522
H         -2.12068        4.11566        3.47567
C         -0.53065        1.90326        2.95859
H          0.00640        1.82262        3.90642
H         -0.12881        1.15531        2.27627
H         -1.57823        1.66419        3.14850
C          0.37190        2.51354       -2.57996
H          1.09380        1.80613       -2.17412
C          1.15136        3.71487       -3.13370
H          0.47233        4.45935       -3.55696
H          1.84007        3.39709       -3.92030
H          1.73428        4.19673       -2.34790
C         -0.37912        1.78329       -3.69471
H         -0.93642        0.93442       -3.29443
H          0.32947        1.40040       -4.43189
H         -1.07750        2.43702       -4.22143
C         -3.23198       -0.45673        0.15848
C         -3.50332       -1.75731        0.83566
C         -4.30668       -2.50631        0.03054
C         -4.62061       -1.74249       -1.18055
C         -3.99625       -0.53548       -1.12088
C         -3.52162        0.78310        0.99961
H         -4.59064        0.81822        1.23571
H         -3.25744        1.69999        0.48125
H         -2.97322        0.76684        1.93870
C         -2.99652       -2.07564        2.20542
H         -3.46227       -1.43192        2.95875
H         -1.91674       -1.92206        2.29110
H         -3.20459       -3.10728        2.48909
C         -4.83259       -3.88358        0.28371
H         -5.92637       -3.89773        0.27715
H         -4.50503       -4.27380        1.24676
H         -4.51129       -4.59306       -0.48718
C         -5.53384       -2.24468       -2.25358
H         -5.53315       -1.58792       -3.12292
H         -6.56538       -2.31144       -1.89342
H         -5.26070       -3.24752       -2.59544
C         -4.10778        0.61139       -2.07286
H         -4.43692        0.28928       -3.06142
H         -3.15941        1.13680       -2.19103
H         -4.82861        1.35519       -1.71573
P         -0.96904       -2.89924       -1.31995
C         -0.95656       -4.19068       -0.02624
H         -1.92109       -4.21450        0.47602
H         -0.74401       -5.17117       -0.45681
H         -0.18586       -3.94229        0.70332
C         -2.14992       -3.53760       -2.56153
H         -3.13379       -3.64088       -2.11775
H         -2.22135       -2.83389       -3.39057
H         -1.81207       -4.50475       -2.93882
C          0.62841       -3.16857       -2.16662
H          0.72235       -2.47286       -2.99910
H          1.44771       -2.97810       -1.47751
H          0.67722       -4.19436       -2.53885
107
DipTerPGaCp*...PMe3 (vdW), B3LYP-D3/def2-TZVP, C1
C          1.76874        2.61895       -2.55515
C         -2.66500       -1.02664       -3.65176
C          2.49455        3.46399        0.30008
C          2.89144        3.27015        1.61380
C          0.80800        3.29797       -1.57315
C          1.22247        3.08412       -0.12893
C          2.02899        2.66671        2.51849
C          0.65550        4.79088       -1.88918
C         -3.53658       -0.10242       -2.79271
C         -4.80902       -1.97058       -1.67398
C         -4.04182       -0.81315       -1.55068
C          0.32799        2.52662        0.80664
C         -5.26044       -2.64929       -0.55298
C          0.74399        2.28273        2.13734
C          0.42841        0.61011        4.03136
C         -4.68897        0.49965       -3.60550
C         -1.63950        1.05222        0.09641
C         -3.74511       -0.32934       -0.26596
C         -0.21593        1.68504        3.15286
C         -4.93008       -2.18819        0.71269
C         -1.10063        2.31482        0.44035
C         -3.04710        0.98132       -0.08450
C         -4.16972       -1.03273        0.87794
C         -2.98560       -1.58679        3.04140
C         -0.84778        2.79253        4.00664
C         -1.92020        3.44234        0.50721
C         -3.82095       -0.55332        2.27713
C         -3.83579        2.12275       -0.01580
C         -3.28155        3.36562        0.26075
C         -5.07417       -0.15307        3.06384
H          2.77006        3.05272       -2.50971
H          1.84725        1.55172       -2.34536
H         -1.83235       -1.41452       -3.06421
H          1.40316        2.73495       -3.57731
H          3.18005        3.91952       -0.40282
H          3.87882        3.58067        1.93284
H         -2.25915       -0.47915       -4.50576
H         -3.23762       -1.87214       -4.03953
H          1.60690        5.31603       -1.77541
H         -5.05012       -2.34993       -2.65897
H          2.35452        2.50470        3.53728
H          0.84959       -0.19271        3.42389
H          0.31421        4.93158       -2.91693
H         -2.90222        0.71977       -2.46055
H         -0.16805        2.83007       -1.70123
H         -5.85566       -3.54717       -0.66474
H          1.22012        1.01279        4.66658
H         -4.30556        1.04062       -4.47384
H         -0.06957        5.26036       -1.22342
H         -5.36547       -0.27829       -3.96690
H         -0.32381        0.16554        4.68505
H         -2.10096       -1.86725        2.46861
H         -1.01540        1.20137        2.59356
H         -5.27421       -2.73088        1.58427
H         -5.27331        1.19571       -3.00103
H         -0.08689        3.32047        4.58680
H         -3.56246       -2.48954        3.25551
H         -3.20663        0.33924        2.17229
H         -1.47175        4.39262        0.77013
H         -2.65690       -1.17325        3.99815
H         -1.36371        3.52036        3.37994
H         -1.57409        2.36921        4.70384
H         -4.90400        2.02174       -0.16463
H         -5.74110       -1.00646        3.20593
H         -3.90187        4.25070        0.30999
H         -5.63224        0.62489        2.53987
H         -4.80227        0.22783        4.05118
P         -0.76635       -0.54067       -0.11713
C         -0.88967       -6.53482       -0.11178
H         -0.58386       -7.22257        0.67856
H         -1.74232       -6.96535       -0.64406
H         -0.05661       -6.43662       -0.81021
C         -2.85438       -5.30441        1.49631
H         -3.56266       -5.82075        0.84293
H         -2.63399       -5.93899        2.35632
H         -3.31815       -4.38808        1.85840
C         -1.98264       -4.04606       -0.87185
H         -2.38277       -3.07517       -0.58918
H         -1.19052       -3.87365       -1.60012
H         -2.77488       -4.63637       -1.33825
P         -1.28645       -4.87823        0.61617
Ga         1.35861       -0.08900        0.36017
C          3.10330       -1.33544       -1.33095
C          2.49188       -2.37619       -0.56168
C          2.60748       -2.07060        0.79868
C          3.26440       -0.77678        0.91295
C          3.60077       -0.36352       -0.45887
C          3.10814       -1.29415       -2.82445
H          3.60474       -2.17385       -3.24267
H          3.62147       -0.41176       -3.20384
H          2.08860       -1.28419       -3.22200
C          1.80064       -3.55745       -1.15711
H          2.51072       -4.20316       -1.68287
H          1.04934       -3.24542       -1.88652
H          1.30050       -4.15210       -0.39559
C          2.14141       -2.90357        1.95222
H          1.20183       -3.41224        1.73204
H          1.98473       -2.29525        2.84336
H          2.88462       -3.66553        2.20758
C          3.98115       -0.29079        2.13798
H          4.93208       -0.82163        2.25077
H          3.39935       -0.46038        3.04351
H          4.19600        0.77430        2.08030
C          4.50002        0.78128       -0.79472
H          4.34476        1.62732       -0.12942
H          4.34877        1.12973       -1.81509
H          5.54797        0.47644       -0.70188
107
DipTerPPMe3.GaCp*, B3LYP-D3/def2-TZVP, C1
C          0.62689        2.49192       -2.85732
C         -2.43153        0.00457       -3.93245
C          2.22152        3.19177       -0.33018
C          2.99981        2.90823        0.78036
C          0.05199        3.16840       -1.60704
C          0.87128        2.84243       -0.36996
C          2.44252        2.23088        1.85513
C         -0.09216        4.68194       -1.80343
C         -3.14719        0.66072       -2.75109
C         -4.77874       -1.23825       -2.57838
C         -3.97204       -0.31183       -1.92428
C          0.30356        2.19551        0.74150
C         -5.65987       -2.04756       -1.87695
C          1.10082        1.85653        1.84717
C          1.35670       -0.14440        3.35883
C         -4.02898        1.83155       -3.20951
C         -1.81244        0.83664        0.24527
C         -4.03158       -0.22386       -0.51477
C          0.51951        1.09323        3.02169
C         -5.74614       -1.93102       -0.50122
C         -1.18052        1.98693        0.77977
C         -3.22829        0.82965        0.18139
C         -4.94099       -1.03101        0.20025
C         -5.08543       -2.34624        2.37443
C          0.34150        1.99537        4.24830
C         -1.93343        3.03658        1.30050
C         -5.10016       -0.96002        1.71247
C         -3.94813        1.90892        0.70007
C         -3.31840        2.99879        1.27649
C         -6.39175       -0.22802        2.10750
H          1.62700        2.86392       -3.08914
H          0.68935        1.41204       -2.71890
H         -1.81276       -0.82537       -3.59011
H         -0.01103        2.68949       -3.72182
H          2.66817        3.69385       -1.17895
H          4.04434        3.19205        0.79873
H         -1.77826        0.73145       -4.41882
H         -3.12857       -0.36332       -4.68819
H          0.87930        5.15468       -1.96377
H         -4.73669       -1.31334       -3.65647
H          3.06374        1.98520        2.70601
H          1.49984       -0.76076        2.47047
H         -0.71853        4.89729       -2.67206
H         -2.37415        1.07203       -2.10989
H         -0.95016        2.76862       -1.45697
H         -6.28582       -2.75691       -2.40394
H          2.34311        0.12554        3.73955
H         -3.43109        2.56856       -3.75094
H         -0.55106        5.14626       -0.92881
H         -4.82597        1.48696       -3.87280
H          0.86454       -0.74433        4.12844
H         -4.25346       -2.95725        2.02851
H         -0.46956        0.74693        2.72062
H         -6.44524       -2.55558        0.03926
H         -4.49093        2.33018       -2.35588
H          1.30324        2.38878        4.58545
H         -6.00510       -2.89581        2.16666
H         -4.26347       -0.38383        2.11028
H         -1.41599        3.89734        1.70506
H         -5.00604       -2.24503        3.45883
H         -0.30586        2.84314        4.01921
H         -0.10554        1.43943        5.07616
H         -5.02553        1.89986        0.61292
H         -7.26488       -0.76102        1.72490
H         -3.89940        3.82248        1.67096
H         -6.42037        0.78511        1.71039
H         -6.48158       -0.16903        3.19465
P         -0.65178       -0.38978       -0.52262
C          0.36053       -3.21741        0.22586
H          1.12149       -2.78860        0.87330
H          0.16887       -4.25261        0.51145
H          0.72778       -3.19093       -0.79985
C         -1.56926       -2.17301        2.11285
H         -1.85494       -3.15718        2.48593
H         -0.69236       -1.81682        2.64803
H         -2.38422       -1.47312        2.27664
C         -2.39905       -3.34816       -0.41557
H         -3.38364       -2.89210       -0.42248
H         -2.09664       -3.52512       -1.44772
H         -2.43614       -4.29974        0.11947
P         -1.16457       -2.22961        0.33998
Ga         2.96521       -0.32395       -0.50053
C          5.16002       -1.39355       -1.35132
C          4.49309       -2.42608       -0.63393
C          4.44022       -2.04623        0.73712
C          5.07536       -0.77630        0.86568
C          5.52250       -0.37521       -0.42446
C          5.49286       -1.41794       -2.81152
H          6.44366       -1.92942       -2.99908
H          5.58472       -0.41111       -3.22185
H          4.72959       -1.93956       -3.39203
C          4.01389       -3.72086       -1.21594
H          4.82350       -4.45577       -1.28570
H          3.61642       -3.58910       -2.22448
H          3.22670       -4.17045       -0.60914
C          3.93567       -2.88077        1.87417
H          3.26112       -3.66575        1.52956
H          3.39817       -2.28595        2.61537
H          4.75849       -3.37722        2.40034
C          5.34886       -0.06208        2.15210
H          6.30214       -0.37926        2.58984
H          4.57491       -0.25701        2.89585
H          5.40508        1.01832        2.01168
C          6.31093        0.86029       -0.73222
H          6.03564        1.68842       -0.07677
H          6.15642        1.19184       -1.76016
H          7.38632        0.69357       -0.60510
68
DipTerP singlet phosphinidene, UB3LYP-D3/def2-TZVP, ~C2v
C          3.35784        2.11568        1.10468
C          3.35780       -2.11567        1.10474
C          1.20033        4.32135        0.89493
C         -0.00013        4.92296        1.24018
C          2.55407        2.47287       -0.15170
C          1.22274        3.11434        0.19955
C         -1.20052        4.32119        0.89495
C          3.37067        3.35845       -1.10087
C          2.55406       -2.47285       -0.15166
C          1.20031       -4.32135        0.89494
C          1.22273       -3.11433        0.19957
C          0.00002        2.51556       -0.15168
C         -0.00015       -4.92296        1.24018
C         -1.22277        3.11417        0.19957
C         -3.35768        2.11519        1.10478
C          3.37067       -3.35843       -1.10082
C          0.00006       -0.00000       -0.17957
C          0.00001       -2.51556       -0.15168
C         -2.55402        2.47251       -0.15163
C         -1.20054       -4.32119        0.89494
C          0.00010        1.22237       -0.89687
C          0.00009       -1.22238       -0.89687
C         -1.22279       -3.11418        0.19956
C         -3.35772       -2.11521        1.10473
C         -3.37079        3.35797       -1.10077
C          0.00017        1.20542       -2.28461
C         -2.55403       -2.47252       -0.15167
C          0.00016       -1.20542       -2.28460
C          0.00021       -0.00000       -2.98033
C         -3.37078       -3.35799       -1.10082
H          3.63238        3.00979        1.66852
H          2.78057        1.46654        1.76475
H          2.78052       -1.46653        1.76481
H          4.27890        1.59504        0.83339
H          2.13294        4.79512        1.17409
H         -0.00019        5.86040        1.78235
H          4.27886       -1.59502        0.83346
H          3.63234       -3.00978        1.66857
H          3.62951        4.30944       -0.63060
H          2.13291       -4.79511        1.17413
H         -2.13318        4.79483        1.17414
H         -2.78028        1.46613        1.76482
H          4.30111        2.86098       -1.38337
H          2.34647       -1.54074       -0.67740
H          2.34648        1.54076       -0.67745
H         -0.00021       -5.86040        1.78235
H         -3.63233        3.00925        1.66863
H          4.30111       -2.86095       -1.38331
H          2.81053        3.57850       -2.01146
H          3.62951       -4.30941       -0.63056
H         -4.27867        1.59440        0.83352
H         -2.78034       -1.46616        1.76479
H         -2.34631        1.54043       -0.67739
H         -2.13320       -4.79484        1.17412
H          2.81054       -3.57847       -2.01142
H         -3.62975        4.30891       -0.63048
H         -3.63238       -3.00928        1.66858
H         -2.34632       -1.54044       -0.67742
H          0.00019        2.14563       -2.82176
H         -4.27870       -1.59443        0.83345
H         -2.81071        3.57811       -2.01138
H         -4.30116        2.86036       -1.38324
H          0.00018       -2.14563       -2.82176
H         -3.62974       -4.30893       -0.63054
H          0.00026       -0.00000       -4.06284
H         -2.81069       -3.57811       -2.01142
H         -4.30115       -2.86039       -1.38330
P         -0.00012       -0.00000        1.60852
68
DipTerP triplet phosphinidene, UB3LYP-D3/def2-TZVP, C2v
C          3.35901        2.11712        1.09486
C          3.35902       -2.11712        1.09484
C          1.20037        4.32185        0.88469
C         -0.00000        4.92382        1.22960
C          2.55410        2.47297       -0.16119
C          1.22262        3.11431        0.19009
C         -1.20037        4.32185        0.88469
C          3.36981        3.35819       -1.11141
C          2.55410       -2.47297       -0.16120
C          1.20037       -4.32185        0.88468
C          1.22262       -3.11432        0.19008
C         -0.00000        2.51531       -0.16078
C          0.00001       -4.92382        1.22960
C         -1.22262        3.11432        0.19008
C         -3.35902        2.11713        1.09484
C          3.36981       -3.35820       -1.11142
C         -0.00000       -0.00000       -0.18934
C          0.00000       -2.51531       -0.16078
C         -2.55410        2.47298       -0.16120
C         -1.20036       -4.32185        0.88469
C         -0.00000        1.22095       -0.90438
C         -0.00000       -1.22095       -0.90438
C         -1.22262       -3.11432        0.19009
C         -3.35901       -2.11713        1.09485
C         -3.36981        3.35821       -1.11142
C         -0.00000        1.20472       -2.29317
C         -2.55410       -2.47298       -0.16119
C         -0.00000       -1.20472       -2.29317
C          0.00000        0.00000       -2.98873
C         -3.36981       -3.35821       -1.11141
H          3.63356        3.01182        1.65775
H          2.78311        1.46830        1.75636
H          2.78312       -1.46830        1.75634
H          4.28020        1.59684        0.82327
H          2.13304        4.79579        1.16336
H          0.00000        5.86160        1.77119
H          4.28021       -1.59685        0.82325
H          3.63357       -3.01182        1.65774
H          3.62924        4.30933       -0.64172
H          2.13305       -4.79580        1.16335
H         -2.13304        4.79580        1.16335
H         -2.78312        1.46830        1.75634
H          4.29994        2.86061       -1.39478
H          2.34661       -1.54044       -0.68619
H          2.34661        1.54044       -0.68618
H          0.00001       -5.86160        1.77119
H         -3.63357        3.01183        1.65774
H          4.29994       -2.86062       -1.39480
H          2.80876        3.57803       -2.02149
H          3.62924       -4.30933       -0.64174
H         -4.28021        1.59686        0.82325
H         -2.78311       -1.46830        1.75635
H         -2.34662        1.54045       -0.68619
H         -2.13304       -4.79580        1.16336
H          2.80876       -3.57803       -2.02151
H         -3.62923        4.30935       -0.64174
H         -3.63356       -3.01182        1.65775
H         -2.34662       -1.54045       -0.68619
H          0.00000        2.14524       -2.82976
H         -4.28020       -1.59685        0.82327
H         -2.80876        3.57804       -2.02150
H         -4.29994        2.86063       -1.39480
H          0.00000       -2.14524       -2.82976
H         -3.62924       -4.30934       -0.64172
H          0.00000        0.00000       -4.07128
H         -2.80877       -3.57804       -2.02149
H         -4.29994       -2.86063       -1.39478
P         -0.00000       -0.00000        1.60649
107
TS1, B3LYP-D3/def2-TZVP, C1
P          0.30493       -0.05234       -0.33605
Ga        -2.00493       -0.69394       -0.23888
C          1.73216        1.10781        0.03653
C          3.01602        0.72731        0.47717
C          3.95933        1.70689        0.78918
H          4.92942        1.39820        1.15980
C          3.67417        3.05630        0.64356
H          4.42243        3.80219        0.87862
C          2.40658        3.43792        0.22652
H          2.14731        4.48713        0.15166
C          1.43109        2.48424       -0.04763
C          3.39076       -0.70531        0.65702
C          2.80671       -1.44513        1.70514
C          3.14637       -2.78982        1.84588
H          2.70795       -3.37174        2.64556
C          4.06292       -3.38700        0.99481
H          4.31695       -4.43253        1.11843
C          4.67463       -2.63880        0.00016
H          5.40379       -3.11329       -0.64090
C          4.35653       -1.29407       -0.18746
C          1.93225       -0.76988        2.75143
H          1.50374        0.12151        2.30087
C          2.80642       -0.31312        3.92961
H          3.26943       -1.16846        4.42751
H          2.20365        0.22422        4.66571
H          3.60218        0.35197        3.59103
C          0.75924       -1.62088        3.23708
H          0.11107       -1.89536        2.40584
H          0.16122       -1.04895        3.94949
H          1.08478       -2.53077        3.74558
C          5.02405       -0.49139       -1.29976
H          5.19698        0.51135       -0.91166
C          6.38777       -1.03922       -1.72513
H          7.05034       -1.17790       -0.86896
H          6.86521       -0.33940       -2.41354
H          6.30191       -1.99564       -2.24571
C          4.11148       -0.33229       -2.52368
H          3.93525       -1.29796       -3.00072
H          4.57979        0.32721       -3.25773
H          3.14717        0.09641       -2.25191
C          0.02694        2.94254       -0.27810
C         -0.74896        3.28136        0.84483
C         -2.04951        3.74401        0.64658
H         -2.65625        4.01563        1.50118
C         -2.57495        3.86103       -0.63010
H         -3.58486        4.22701       -0.76929
C         -1.80712        3.50687       -1.73171
H         -2.23200        3.59259       -2.72292
C         -0.50474        3.04166       -1.57603
C         -0.20988        3.13965        2.26010
H          0.82252        2.80364        2.19094
C         -0.19850        4.48158        3.00057
H          0.38589        5.22377        2.45403
H          0.23985        4.36612        3.99442
H         -1.20837        4.87840        3.12557
C         -0.97179        2.07112        3.05146
H         -0.49947        1.90961        4.02337
H         -0.97620        1.12263        2.51252
H         -2.00694        2.36821        3.22761
C          0.33793        2.67382       -2.78305
H          1.12593        2.00855       -2.43002
C          1.01064        3.92014       -3.37355
H          0.26302        4.63105       -3.73363
H          1.65496        3.64872       -4.21328
H          1.62296        4.42535       -2.62511
C         -0.44860        1.90810       -3.84919
H         -0.94305        1.04054       -3.40965
H          0.22638        1.55767       -4.63310
H         -1.20590        2.53306       -4.32736
C         -3.95811       -0.35544        0.80584
C         -3.75882       -1.71274        1.23466
C         -4.04201       -2.56051        0.14112
C         -4.41785       -1.75961       -0.96866
C         -4.36894       -0.40250       -0.58008
C         -4.12064        0.83062        1.70524
H         -5.17265        0.95504        1.98523
H         -3.79548        1.75445        1.22869
H         -3.55029        0.71676        2.62519
C         -3.38241       -2.12813        2.62326
H         -4.26708       -2.27088        3.25288
H         -2.75665       -1.37942        3.11057
H         -2.82711       -3.06725        2.63115
C         -3.95578       -4.05561        0.13553
H         -4.94953       -4.51360        0.11123
H         -3.45229       -4.43183        1.02617
H         -3.41276       -4.43638       -0.73369
C         -4.81558       -2.26731       -2.31932
H         -4.49026       -1.59731       -3.11717
H         -5.90302       -2.36534       -2.40518
H         -4.39253       -3.25240       -2.52236
C         -4.82290        0.77563       -1.38403
H         -4.68235        0.61037       -2.45337
H         -4.27707        1.68039       -1.11751
H         -5.88830        0.97499       -1.22370
P         -0.09392       -2.28977       -1.12647
C         -0.17871       -3.67912        0.06990
H         -1.16233       -3.71941        0.53074
H          0.03010       -4.62472       -0.43541
H          0.57282       -3.51928        0.84065
C         -1.07902       -2.89703       -2.56827
H         -2.09741       -3.09774       -2.24532
H         -1.10893       -2.10727       -3.31992
H         -0.63675       -3.79371       -3.01101
C          1.56664       -2.60129       -1.84561
H          1.70638       -1.93880       -2.69752
H          2.33817       -2.39396       -1.11264
H          1.65321       -3.63765       -2.17884
107
TS2, B3LYP-D3/def2-TZVP, C1
C          1.37032        2.44458       -2.05009
C         -1.60749       -2.11068       -2.53349
C          2.43534        3.08605        0.72499
C          3.02785        2.86015        1.95559
C          0.51135        2.96465       -0.89173
C          1.12324        2.68401        0.47568
C          2.31561        2.21780        2.95826
C          0.23762        4.46351       -1.07670
C         -2.46556       -1.01612       -1.89904
C         -4.20901       -2.67709       -1.15863
C         -3.45191       -1.54441       -0.87160
C          0.39859        2.04860        1.50798
C         -5.22174       -3.09688       -0.30752
C          1.00034        1.80773        2.75622
C          1.04285        0.20182        4.72547
C         -3.20916       -0.19884       -2.96540
C         -1.58617        0.46857        0.99433
C         -3.70305       -0.84225        0.32351
C          0.21084        1.17218        3.88554
C         -5.49209       -2.37808        0.84429
C         -1.04736        1.75497        1.27501
C         -2.95994        0.41796        0.62825
C         -4.74372       -1.25123        1.18334
C         -5.07611       -1.30531        3.72091
C         -0.43099        2.25430        4.76515
C         -1.86170        2.88774        1.25063
C         -5.12435       -0.47125        2.43699
C         -3.71899        1.58598        0.55127
C         -3.19291        2.82095        0.88216
C         -6.51221        0.16728        2.27942
H          2.33686        2.94928       -2.09818
H          1.55187        1.37338       -1.95668
H         -1.11251       -2.69519       -1.75811
H          0.85894        2.61689       -2.99947
H          2.99781        3.58472       -0.05377
H          4.04565        3.18309        2.13639
H         -0.83625       -1.66252       -3.16393
H         -2.19282       -2.78514       -3.16254
H          1.16925        5.03310       -1.04482
H         -4.02580       -3.22427       -2.07409
H          2.79151        2.04523        3.91405
H          1.50562       -0.55784        4.09316
H         -0.23866        4.64921       -2.04193
H         -1.78487       -0.34213       -1.38488
H         -0.44301        2.44195       -0.94081
H         -5.80905       -3.97368       -0.55178
H          1.83182        0.70883        5.28470
H         -2.50317        0.23077       -3.68066
H         -0.41675        4.84961       -0.29593
H         -3.91503       -0.82352       -3.51817
H          0.40500       -0.30218        5.45416
H         -4.06609       -1.65938        3.92084
H         -0.59008        0.59098        3.42941
H         -6.29712       -2.69988        1.49344
H         -3.76961        0.61850       -2.50839
H          0.33357        2.87253        5.24238
H         -5.74053       -2.17062        3.67240
H         -4.40479        0.33499        2.56152
H         -1.41790        3.84195        1.50147
H         -5.38912       -0.69719        4.57249
H         -1.07419        2.90777        4.17433
H         -1.03905        1.80031        5.55155
H         -4.75064        1.50629        0.23600
H         -7.28923       -0.59715        2.20801
H         -3.80327        3.71375        0.84184
H         -6.56982        0.78074        1.37995
H         -6.74257        0.80046        3.13929
P         -0.59242       -1.09735        1.06211
C         -0.52294       -4.13971        1.77730
H          0.44812       -3.65642        1.73606
H         -0.45997       -5.02820        2.40812
H         -0.80320       -4.43337        0.76606
C         -1.27188       -2.83194        4.18590
H         -1.19261       -3.81571        4.65452
H         -0.30959       -2.32621        4.23587
H         -1.99867       -2.23526        4.73754
C         -3.19610       -4.14640        2.53070
H         -4.03496       -3.70223        3.05662
H         -3.52317       -4.39524        1.52280
H         -2.88466       -5.05675        3.04938
P         -1.77421       -2.96394        2.42052
Ga         1.59525       -0.48573        0.15275
C          3.08603       -1.52461       -1.42957
C          2.69593       -2.56075       -0.53356
C          3.16329       -2.22114        0.76357
C          3.84277       -0.97094        0.67664
C          3.81427       -0.54766       -0.68837
C          2.82794       -1.51849       -2.90375
H          3.60577       -2.06562       -3.44675
H          2.80369       -0.50575       -3.30754
H          1.87370       -1.99080       -3.14214
C          1.94585       -3.79340       -0.93477
H          2.47904       -4.33728       -1.71908
H          0.95075       -3.56077       -1.32036
H          1.81624       -4.47170       -0.09358
C          3.04089       -3.02208        2.02345
H          2.68582       -4.03162        1.82176
H          2.35060       -2.56713        2.73971
H          4.00924       -3.11071        2.52196
C          4.60583       -0.32824        1.79119
H          5.56531       -0.83394        1.94616
H          4.05931       -0.36710        2.73427
H          4.81474        0.71842        1.58019
C          4.52279        0.64595       -1.24208
H          4.48124        1.49106       -0.55478
H          4.09109        0.96832       -2.18901
H          5.57876        0.42158       -1.42481
