59
C|-, E = -13.173029825868046 a.u.
Ir       0.04044898       0.49616694      -0.00000000
H       1.49315406       3.61943499       1.16978375
C      -0.36068677       2.60401483       0.71658319
C      -1.47628178       1.77867428       1.16493250
H       0.63952256       2.99761373      -2.59108609
H      -1.09722243       1.65069884       3.29057554
C      -2.17966323       1.31813622      -0.00000000
H      -3.52679232      -0.12773518       0.88593685
C      -1.47628178       1.77867428      -1.16493250
H      -1.09722243       1.65069884      -3.29057554
C      -0.36068677       2.60401483      -0.71658319
C      -0.35647934      -1.46911100      -0.00000000
P       2.18366402      -0.09297144      -0.00000000
N      -0.58975943      -2.28596951      -1.09451735
H      -1.36394915      -1.90784307      -3.01964704
N      -0.58975943      -2.28596951       1.09451735
H       0.30858593      -2.55235116       2.97472069
C      -0.98151376      -3.56257824      -0.70399407
C      -0.98151376      -3.56257824       0.70399407
C       3.27096996       1.41985871      -0.00000000
C       3.76409647       1.96093503      -1.20525866
C       3.76409647       1.96093503       1.20525866
C       4.68975311       3.00841438      -1.20728772
H       3.41868647       1.54756929      -2.15601904
C       4.68975311       3.00841438       1.20728772
H       3.41868647       1.54756929       2.15601904
C       5.15738344       3.54060488      -0.00000000
H       5.05398839       3.40738141      -2.15666834
H       5.05398839       3.40738141       2.15666834
H       5.88521435       4.35376663      -0.00000000
C      -1.33586350      -4.70028813      -1.43044209
C      -1.69177136      -5.84194057      -0.70231567
H      -1.97455566      -6.74800632      -1.23779124
C      -1.69177136      -5.84194057       0.70231567
H      -1.97455566      -6.74800632       1.23779124
C      -1.33586350      -4.70028813       1.43044209
H      -1.33682318      -4.70342283       2.52036324
H      -1.33682318      -4.70342283      -2.52036324
C      -3.45023422       0.51663063      -0.00000000
H      -4.33035087       1.18069668      -0.00000000
H      -3.52679232      -0.12773518      -0.88593685
C      -1.93994541       1.64405910       2.58683586
H      -2.60525625       2.48040986       2.86249733
H      -2.50321992       0.71497808       2.74492832
C       0.49884488       3.45614484       1.60345358
H       0.02961962       4.44246739       1.75779810
H       0.63952256       2.99761373       2.59108609
C       0.49884488       3.45614484      -1.60345358
H       0.02961962       4.44246739      -1.75779810
H       1.49315406       3.61943499      -1.16978375
C      -1.93994541       1.64405910      -2.58683586
H      -2.50321992       0.71497808      -2.74492832
H      -2.60525625       2.48040986      -2.86249733
C      -0.40700742      -1.88191990       2.47971795
H      -0.00985575      -0.86042004       2.46176035
H      -1.36394915      -1.90784307       3.01964704
C      -0.40700742      -1.88191990      -2.47971795
H      -0.00985575      -0.86042004      -2.46176035
H       0.30858593      -2.55235116      -2.97472069
59
C||, E = -13.137967648549790 a.u.
Ir      -0.02630046       0.41693520       0.00000000
H      -1.58859852       3.56061946      -1.16136177
C       0.25667857       2.51711079      -0.71921285
C       1.48441852       1.87159575      -1.15807174
H      -0.82947231       2.79662106       2.56861865
H       1.11151912       1.60086956      -3.26674760
C       2.28311211       1.61180229       0.00000000
H       4.11501096       0.83546339      -0.89018304
C       1.48441852       1.87159575       1.15807174
H       1.11151912       1.60086956       3.26674760
C       0.25667857       2.51711079       0.71921285
C       0.26899723      -1.64798417       0.00000000
P      -2.21836178       0.17520975       0.00000000
N      -0.58628491      -2.76549785       0.00000000
H      -2.44175443      -2.28503000       0.88453434
N       1.53525035      -2.25705027       0.00000000
H       3.39006458      -1.86830841      -0.89581970
C       0.11517212      -3.97057079       0.00000000
C       1.47398597      -3.63729824       0.00000000
C      -3.24023040       1.73552427       0.00000000
C      -3.76409929       2.24880380       1.20543739
C      -3.76409929       2.24880380      -1.20543739
C      -4.73618283       3.25277802       1.20744691
H      -3.40739220       1.84697649       2.15672760
C      -4.73618283       3.25277802      -1.20744691
H      -3.40739220       1.84697649      -2.15672760
C      -5.22446897       3.76500726       0.00000000
H      -5.11794637       3.63542288       2.15634318
H      -5.11794637       3.63542288      -2.15634318
H      -5.98597885       4.54673648       0.00000000
C      -0.29047848      -5.30863360       0.00000000
C       0.70778652      -6.28986232       0.00000000
H       0.41847252      -7.34056919       0.00000000
C       2.07000707      -5.94904075       0.00000000
H       2.82213011      -6.73774623       0.00000000
C       2.47687276      -4.61064882       0.00000000
H       3.53276145      -4.34126046       0.00000000
H      -1.34126621      -5.59427252       0.00000000
C       3.76969335       1.37802788       0.00000000
H       4.28658153       2.35280788       0.00000000
H       4.11501096       0.83546339       0.89018304
C       1.94890718       1.79311841      -2.58449040
H       2.42193716       2.74043539      -2.89790444
H       2.68637806       0.99302425      -2.73100440
C      -0.62633996       3.32281555      -1.62635825
H      -0.12808142       4.27486391      -1.87653321
H      -0.82947231       2.79662106      -2.56861865
C      -0.62633996       3.32281555       1.62635825
H      -0.12808142       4.27486391       1.87653321
H      -1.58859852       3.56061946       1.16136177
C       1.94890718       1.79311841       2.58449040
H       2.68637806       0.99302425       2.73100440
H       2.42193716       2.74043539       2.89790444
C       2.81359253      -1.59412141       0.00000000
H       2.61854776      -0.52617305       0.00000000
H       3.39006458      -1.86830841       0.89581970
C      -2.04044872      -2.79275519       0.00000000
H      -2.44175443      -2.28503000      -0.88453434
H      -2.36071738      -3.83879417       0.00000000
53
D|-, E = -11.990718699083891 a.u.
Ir       0.03165985       0.49306004       0.00000000
H       1.50644387       3.62421306       1.16458045
C      -0.34982020       2.61135835       0.71609003
C      -1.46522864       1.78568393       1.16577987
H       0.66380718       2.98847149      -2.58642090
H      -1.06999301       1.63824092       3.28601428
C      -2.17347448       1.33230302       0.00000000
H      -3.51965577      -0.11289608       0.88647915
C      -1.46522864       1.78568393      -1.16577987
H      -1.06999301       1.63824092      -3.28601428
C      -0.34982020       2.61135835      -0.71609003
C      -0.37973397      -1.44387170       0.00000000
P       2.16999428      -0.12022029       0.00000000
N      -0.61609801      -2.26450022      -1.07968596
H      -0.44970061      -1.93313492      -2.02222900
N      -0.61609801      -2.26450022       1.07968596
H      -0.44970061      -1.93313492       2.02222900
C      -0.98200482      -3.55507424      -0.70533994
C      -0.98200482      -3.55507424       0.70533994
C       3.26381734       1.38740689       0.00000000
C       3.75648189       1.92820021      -1.20544187
C       3.75648189       1.92820021       1.20544187
C       4.67935802       2.97812438      -1.20731714
H       3.41169202       1.51393686      -2.15600874
C       4.67935802       2.97812438       1.20731714
H       3.41169202       1.51393686       2.15600874
C       5.14467207       3.51242556       0.00000000
H       5.04179398       3.37865153      -2.15653033
H       5.04179398       3.37865153       2.15653033
H       5.86855084       4.32904468       0.00000000
C      -1.30892666      -4.70067258      -1.43058708
C      -1.63553585      -5.84991139      -0.70241848
H      -1.89213439      -6.76373988      -1.23772872
C      -1.63553585      -5.84991139       0.70241848
H      -1.89213439      -6.76373988       1.23772872
C      -1.30892666      -4.70067258       1.43058708
H      -1.30643196      -4.70355127       2.52083524
H      -1.30643196      -4.70355127      -2.52083524
C      -3.44370073       0.53110323       0.00000000
H      -4.32394704       1.19482704       0.00000000
H      -3.51965577      -0.11289608      -0.88647915
C      -1.91975358       1.64659841       2.59108247
H      -2.57392007       2.48812988       2.87807229
H      -2.49187467       0.72252589       2.74782303
C       0.51557661       3.45601938       1.60411678
H       0.04629553       4.44042905       1.77031251
H       0.66380718       2.98847149       2.58642090
C       0.51557661       3.45601938      -1.60411678
H       0.04629553       4.44042905      -1.77031251
H       1.50644387       3.62421306      -1.16458045
C      -1.91975358       1.64659841      -2.59108247
H      -2.49187467       0.72252589      -2.74782303
H      -2.57392007       2.48812988      -2.87807229
53
D||, E = -11.996180390475992 a.u.
Ir      -0.02370285       0.51948659       0.00000000
H       1.58527164       3.60805399       1.15983008
C      -0.30849337       2.66494579       0.71548081
C      -1.44922410       1.87882394       1.16609497
H       0.72581404       2.99457007      -2.58277612
H      -1.05044843       1.71447191       3.28221081
C      -2.17858272       1.45637460       0.00000000
H      -3.69047301       0.17872979       0.89617026
C      -1.44922410       1.87882394      -1.16609497
H      -1.05044843       1.71447191      -3.28221081
C      -0.30849337       2.66494579      -0.71548081
C      -0.46409280      -1.42801831       0.00000000
P       2.09681347      -0.10877138       0.00000000
N      -1.73936130      -1.96237201       0.00000000
H      -2.56062797      -1.37152229       0.00000000
N       0.33936998      -2.54357343       0.00000000
H       1.35732414      -2.42726530       0.00000000
C      -1.74014587      -3.35146730       0.00000000
C      -0.37960146      -3.72756945       0.00000000
C       3.27284093       1.32594519       0.00000000
C       3.78303282       1.84526006      -1.20677548
C       3.78303282       1.84526006       1.20677548
C       4.74259147       2.86151462      -1.20778541
H       3.42209604       1.44350033      -2.15639061
C       4.74259147       2.86151462       1.20778541
H       3.42209604       1.44350033       2.15639061
C       5.22566877       3.37825899       0.00000000
H       5.11830378       3.25012079      -2.15666052
H       5.11830378       3.25012079       2.15666052
H       5.97761269       4.16935597       0.00000000
C      -2.76114655      -4.30056713       0.00000000
C      -2.38220394      -5.64900422       0.00000000
H      -3.15343071      -6.41889335       0.00000000
C      -1.02944078      -6.02570231       0.00000000
H      -0.77055213      -7.08412351       0.00000000
C      -0.00412170      -5.07190948       0.00000000
H       1.04487473      -5.36748556       0.00000000
H      -3.81171971      -4.00773722       0.00000000
C      -3.52989579       0.79658888       0.00000000
H      -4.33250667       1.55280826       0.00000000
H      -3.69047301       0.17872979      -0.89617026
C      -1.90267152       1.74342113       2.59171802
H      -2.54041827       2.59588495       2.88267418
H      -2.48428753       0.82575123       2.74967210
C       0.59143517       3.47192298       1.60346882
H       0.15803360       4.47152187       1.77600573
H       0.72581404       2.99457007       2.58277612
C       0.59143517       3.47192298      -1.60346882
H       0.15803360       4.47152187      -1.77600573
H       1.58527164       3.60805399      -1.15983008
C      -1.90267152       1.74342113      -2.59171802
H      -2.48428753       0.82575123      -2.74967210
H      -2.54041827       2.59588495      -2.88267418
43
4, E = -9.546730979316733 a.u.
Ir      -1.15018800      -0.06449300      -0.63375500
I      -0.41243200       0.53812800      -3.18403900
I      -1.55490500      -2.71390400      -1.10793200
N       1.84154500       0.22113100      -0.65283500
N       1.23262100      -1.53117200       0.46751000
C      -3.53301400       2.04409200      -1.83401400
C       4.36366700      -0.04878900      -0.37770800
C      -0.98213800       3.23731900      -0.37879800
C      -2.86515100       1.42808400      -0.64997900
C       0.74434000      -0.49864400      -0.27893200
C       3.02009900      -0.37476100      -0.21403000
C       5.30198400      -0.90225700       0.20777100
C      -1.66638600       1.96421900      -0.00222000
C      -4.48569000      -0.56341800      -0.21792100
C       2.62357100      -1.51632500       0.51555700
C      -3.28626200       0.27923500       0.06368100
C       4.90758300      -2.03779100       0.93354500
C       3.55956300      -2.36379300       1.10185900
C      -1.40061100       1.14184500       1.15754400
C      -2.36450300       0.06496800       1.18154600
C      -0.34807900       1.39742600       2.18786900
C      -2.52890800      -0.97244100       2.24296000
H      -2.79406700       2.37851800      -2.57294300
H      -4.20293300       1.33436800      -2.33037200
H      -0.87384100       3.31087000      -1.46858600
H      -3.32250000      -0.68422800       2.94947600
H      -4.12713100       2.91456000      -1.51643900
H       4.67011400       0.82665800      -0.94682700
H      -4.84535300      -0.41719000      -1.24177500
H       0.01859300       3.29586400       0.06539500
H      -1.55769000       4.10832000      -0.02922700
H       6.36160400      -0.68356600       0.09406700
H      -4.25484700      -1.62905500      -0.09392800
H       0.61672700      -2.31291100       0.68892900
H      -5.30022000      -0.30053500       0.47404500
H       5.66774600      -2.68156900       1.37081900
H       3.25484700      -3.24855500       1.65728100
H       0.52456400       1.89998400       1.75458600
H      -2.79591300      -1.94051200       1.79986200
H      -0.00615600       0.46535400       2.65260800
H      -1.60248200      -1.10615000       2.81388900
H      -0.75047800       2.04367100       2.98224500
H       1.74216900       0.92685700      -1.38213300
43
4||, E = -9.540757576200608 a.u.
Ir      -1.11716400      -0.05937600      -0.56715100
I      -0.40133700       0.49212200      -3.13359000
I      -1.59905000      -2.66270700      -1.19570600
N       1.58074800      -0.23251100       0.81624700
N       1.55747000      -1.35995000      -1.02113700
C      -3.50639200       1.98877500      -1.90833500
C       3.98681400      -0.73033900       1.50224500
C      -1.04013400       3.24889800      -0.35511900
C      -2.87461700       1.40519100      -0.68897000
C       0.76855700      -0.57130900      -0.23639100
C       2.84917400      -0.78982700       0.70256100
C       5.11037300      -1.43637000       1.06279000
C      -1.71771800       1.96730400       0.00506000
C      -4.48740900      -0.59452900      -0.31993500
C       2.82857700      -1.52756500      -0.49961400
C      -3.30987400       0.25829100       0.01599800
C       5.09021700      -2.17239800      -0.13280300
C       3.94850400      -2.23129100      -0.93579900
C      -1.49751900       1.16371100       1.18852200
C      -2.44002100       0.06540600       1.17439300
C      -0.59634500       1.52148700       2.32829100
C      -2.64046100      -0.96699300       2.23527100
H      -2.75292100       2.41850900      -2.57829900
H      -4.05827900       1.23070200      -2.47387300
H      -0.88045200       3.30775900      -1.43927300
H      -3.46933400      -0.68712000       2.90384300
H      -4.21129800       2.78303900      -1.61788600
H       4.00339400      -0.16060600       2.42975600
H      -4.73115900      -0.53715700      -1.38592800
H      -0.05912000       3.33174600       0.12694200
H      -1.64743000       4.11398800      -0.04661700
H       6.01864300      -1.41427000       1.66110300
H      -4.29627300      -1.64678200      -0.08002400
H       1.18826600      -1.75546000      -1.88176100
H      -5.36543600      -0.25834400       0.25299500
H       5.98402400      -2.70986700      -0.44232200
H       3.93309900      -2.80122500      -1.86238500
H       0.28015000       2.09200400       1.99325300
H      -2.87329900      -1.94041600       1.78513800
H      -0.27182500       0.63367500       2.88718200
H      -1.73851700      -1.09404400       2.84524800
H      -1.13581900       2.16289400       3.04139100
H       1.26238100       0.35778500       1.57081600
49
6, E = -10.735828237738630 a.u.
Ir      -1.07485200      -0.07398800      -0.62821300
I      -0.68204200       0.31811600      -3.30287700
I      -1.66154900      -2.66768400      -1.26797200
N       1.95161700       0.29338900      -0.64063500
N       1.37393100      -1.43728800       0.56036400
C      -3.43208300       2.12336500      -1.78460800
C       4.45714300       0.17421700      -0.22259100
C      -0.90420200       3.25665300      -0.26682200
C      -2.77448700       1.46149500      -0.62096600
C       0.85239000      -0.45214900      -0.25740300
C       3.12661400      -0.22454100      -0.11034800
C       5.40868700      -0.58571300       0.46435900
C      -1.57136100       1.95553100       0.04043700
C      -4.44614900      -0.49664600      -0.24422600
C       2.75566100      -1.33571400       0.66074200
C      -3.22501200       0.30453400       0.06065100
C       5.03742000      -1.69849500       1.23600100
C       3.70085800      -2.09286900       1.35011500
C      -1.32553700       1.09568400       1.18178800
C      -2.31969200       0.04754000       1.17920600
C      -0.28458600       1.31787500       2.23243400
C      -2.55020700      -0.98873600       2.22984900
H      -2.68882000       2.49118000      -2.50220500
H      -4.09050100       1.43180500      -2.31984600
H      -0.80273600       3.40022500      -1.35031500
H      -3.40460100      -0.70673300       2.86392300
H      -4.03504400       2.97498200      -1.43351200
H       4.74660800       1.03283700      -0.82451500
H      -4.79066800      -0.32382200      -1.26903600
H       0.09373600       3.31298300       0.18230400
H      -1.49622300       4.09701400       0.12814400
H       6.45916100      -0.31078000       0.39509200
H      -4.24672000      -1.57068900      -0.13891000
H       0.88239900      -2.30200800       2.39545700
H      -5.25918800      -0.22061500       0.44455400
H       5.80580000      -2.26938300       1.75327600
H       3.41559600      -2.95824300       1.94435000
H       0.61557500       1.78435900       1.81477900
H      -2.77511300      -1.96256600       1.77328200
H       0.01420800       0.37664800       2.70810900
H      -1.67648500      -1.10472700       2.88063100
H      -0.67652400       1.98266700       3.01673900
H       2.49532300       1.38509400      -2.34895500
C       1.95503300       1.52605800      -1.40634700
H       0.92586900       1.79613700      -1.63904100
H       2.44137000       2.31424200      -0.81543000
C       0.63499700      -2.41926400       1.33133500
H      -0.43007500      -2.26683100       1.16198600
H       0.89357000      -3.43181600       1.00249100
49
6||, E = -10.714552338473950 a.u.
Ir      -1.06144600      -0.05415100      -0.63653400
I      -0.40948700       0.48950600      -3.22459300
I      -1.70432200      -2.67680100      -1.05399200
N       1.70762100      -0.23113200       0.72980900
N       1.69824100      -1.45229200      -1.07586000
C      -2.21429400       2.96344000      -1.72901100
C       4.12406700      -0.62676200       1.41091800
C      -0.72590100       2.99561100       0.98133200
C      -2.25744900       1.83872000      -0.74955000
C       0.87997600      -0.63144200      -0.31321200
C       2.98385000      -0.75979000       0.61996600
C       5.26505800      -1.32211400       0.99953400
C      -1.54861300       1.83284300       0.50460000
C      -4.11109900       0.37021400      -1.88327600
C       2.97477200      -1.54704400      -0.53622200
C      -3.15753300       0.71220700      -0.78523800
C       5.25692400      -2.11615300      -0.15822900
C       4.11023400      -2.24432800      -0.94759200
C      -2.03887600       0.70359500       1.27301100
C      -3.02639400       0.03097400       0.47395900
C      -1.86955700       0.43183600       2.73525600
C      -3.91148900      -1.05684100       0.98198300
H      -1.20063500       3.36084500      -1.84764400
H      -2.56989800       2.65700200      -2.71638500
H       0.10788600       3.20283600       0.30007600
H      -4.71052100      -0.59878100       1.58826400
H      -2.86446100       3.77238900      -1.35678500
H       4.13315900      -0.00819200       2.30600800
H      -3.70848500       0.68379500      -2.85386900
H      -0.31792300       2.83895200       1.98601000
H      -1.35336100       3.89892700       1.02085800
H       6.17665800      -1.24499000       1.58871800
H      -4.27038500      -0.71390500      -1.93070900
H       2.11657800      -1.87697400      -3.07453600
H      -5.08435500       0.86127700      -1.73256900
H       6.16327700      -2.64270600      -0.44969600
H       4.10733800      -2.86085800      -1.84321500
H      -1.17604100       1.12494500       3.21205400
H      -4.37307700      -1.61941500       0.16604500
H      -1.52167100      -0.59050300       2.92737100
H      -3.36412400      -1.76761300       1.61021300
H      -2.83996000       0.54931700       3.24037800
H       1.71717200       0.15409500       2.77902200
C       1.36349600       0.61172100       1.84659700
H       1.81691300       1.60642700       1.74099000
H       0.28370100       0.69379500       1.88202200
C       1.42024900      -2.20442800      -2.29325300
H       1.55503100      -3.27357000      -2.08701900
H       0.40276200      -2.03162400      -2.62871400
48
7, E = -10.633109203863325 a.u.
Ir      -1.20004812       0.04787083      -0.61471541
N      -0.32214654       0.22326248      -2.47775457
I      -1.48124390      -2.57584677      -1.21100447
N       1.54271699      -0.34921219      -1.39933425
N       1.46459251      -0.72762651       0.74811081
C      -3.55944161       2.01853862      -2.04573477
C       4.03789248      -0.89880513      -1.73533091
C      -1.30513039       3.35742376      -0.23021534
C      -3.00066891       1.43041511      -0.79105597
C       0.68885052      -0.35237631      -0.28910249
C       2.84781067      -0.73909384      -1.03126230
C       5.15702426      -1.31374563      -1.00890001
C      -1.93139782       2.02139617       0.00566491
C      -4.56180058      -0.63762294      -0.57348864
C       2.78493897      -0.98300913       0.35421212
C      -3.43663814       0.24386421      -0.15141367
C       5.08950936      -1.55704792       0.36922687
C       3.89804643      -1.39257529       1.07828307
C      -1.74146934       1.17883108       1.17091210
C      -2.62608240       0.04844820       1.05489693
C      -0.85036450       1.48737648       2.33027936
C      -2.85491931      -1.02297181       2.06946714
H      -2.79158503       2.55058181      -2.62033960
H      -4.00824794       1.25171373      -2.68643306
H      -1.20636521       3.57453663      -1.29971724
H       2.53398114       0.59253785      -3.87488588
H      -4.34509057       2.74796831      -1.79946430
H       4.11174400      -0.71578839      -2.80237015
H      -4.80437009      -0.50989399      -1.63342297
H      -0.31052858       3.42292764       0.22422559
H      -1.93002702       4.14783221       0.21271070
H       6.10108685      -1.45075092      -1.53038445
H      -4.32790107      -1.69505691      -0.40392797
H       1.09029993      -0.88267638       1.67442714
H      -5.45834746      -0.38543094       0.01284394
H       5.98173986      -1.88157496       0.89895081
H       3.84371324      -1.58261345       2.14806365
H       0.07593256       1.98090727       2.01479624
H      -3.03743577      -1.99007548       1.58625213
H      -0.59515120       0.58273845       2.89512177
H      -1.99469690      -1.13741531       2.73848076
H      -1.37062072       2.16368164       3.02429536
H      -3.73015757      -0.77525632       2.68800618
C       0.94008674      -0.06224068      -2.60816097
H       2.11188601      -1.12899777      -4.03119430
C       1.70007880      -0.12165065      -3.88366078
H       1.04362444       0.11457835      -4.72694070
H      -0.83416164       0.38454238      -3.34247403
48
7*, E = -10.617278094247329 a.u.
Ir      -1.26147407       0.00502605      -0.74994784
N      -0.96097432       0.22458375      -2.72231401
I      -1.69506646      -2.63928866      -1.26393591
N       1.72586479       0.47622216      -0.57683991
N       1.26045352      -1.58383149      -0.13656844
C      -3.69790168       2.13365679      -1.67829329
C       4.25455531       0.35394008      -0.21273107
C      -1.10942869       3.31951202      -0.24926762
C      -2.95974215       1.47727248      -0.55838542
C       0.69418794      -0.41110020      -0.50488183
C       2.94785169      -0.12577533      -0.26798634
C       5.24560211      -0.56508427       0.13169487
C      -1.73761387       1.99723560       0.05287257
C      -4.55881084      -0.53387524      -0.12305080
C       2.64055414      -1.47105631       0.01320791
C      -3.33414248       0.28353983       0.11311685
C       4.94023190      -1.90915690       0.40956852
C       3.63194104      -2.38824396       0.35694070
C      -1.39452114       1.11163158       1.14443242
C      -2.33191268       0.01788357       1.15231314
C      -0.30115348       1.32540886       2.13853598
C      -2.41139705      -1.07514546       2.16584942
H      -3.01368145       2.62775780      -2.37804471
H      -4.30582580       1.41411271      -2.23652164
H      -1.13335358       3.54354029      -1.32204758
H       1.59130578       1.43814069      -0.85632263
H      -4.37263481       2.90368632      -1.27610437
H       4.49543651       1.39263371      -0.43010023
H      -4.96423309      -0.37576096      -1.12778091
H      -0.06760044       3.35900201       0.09053296
H      -1.65033932       4.12557168       0.26931594
H       6.27991251      -0.23349383       0.18467982
H      -4.35258442      -1.60383385      -0.00518305
H       0.69110283      -2.43416010      -0.11684058
H      -5.33353090      -0.25054047       0.60510567
H       5.74449455      -2.59277511       0.67128020
H       3.39721979      -3.42883367       0.57026217
H       0.52634603       1.91093599       1.72290663
H      -2.76889174      -2.00713320       1.71338844
H       0.10050399       0.37643525       2.51034641
H      -1.43417347      -1.27160488       2.62009321
H      -0.70150171       1.88009032       2.99997157
H      -3.10774560      -0.79096177       2.96855847
C      -0.86385293       0.28328866      -3.87614986
H      -0.22857162       1.22247496      -5.65007035
C      -0.76612349       0.32339418      -5.32201767
H      -0.22742582      -0.56432583      -5.67915946
H      -1.77104619       0.32691983      -5.76471559
81
9, E = -18.443180343686990 a.u.
Ir       0.59755635      -1.12686781      -0.76381408
Ir      -0.78919919       1.59366592      -0.66841912
N      -0.97930998      -1.01566794       0.59258693
N       1.43990333       0.22047301       0.58116587
N      -2.59684294       0.19275975       1.45208911
N       1.45920893       2.25983689       1.38837347
C      -1.63780872       1.77033209      -3.95603154
C       1.89961672      -0.45298211      -3.70651738
C       3.80660057      -1.57869682      -1.43560833
C       0.74111813       3.62464228      -2.91606246
C       1.53352721      -1.48186530      -2.68747580
C       2.38915289      -1.99054335      -1.65993569
C      -1.58622770       2.44298240      -2.62339828
C      -0.49188464       3.26588027      -2.14839624
C       0.26070590      -2.20243653      -2.61954675
C       1.66014284      -3.02141320      -0.92662167
C      -0.88710136      -2.05957691      -3.56446107
C      -2.63713795       2.45421880      -1.65681259
C       2.22712316      -3.93651432       0.10957877
C      -3.97848410       1.80818776      -1.79563426
C      -0.89269859       3.80276039      -0.87160285
C       0.35302386      -3.15198506      -1.55329918
C      -0.13673339       4.82247705      -0.08048277
C      -2.20607562       3.29390245      -0.54852679
C      -0.69880303      -4.15778676      -1.21485839
C      -1.56556763       0.19128362       0.55125094
C       0.82337249       1.41156603       0.52163362
C      -3.05296621       3.71744733       0.61023586
C      -1.59250623      -1.80180633       1.55910955
C       2.45906102       0.26543733       1.52238123
C      -1.32644677      -3.08195424       2.04204265
C      -2.64893017      -1.03519907       2.11186819
C       3.33473853      -0.70213120       2.01251238
C       2.49183516       1.58509086       2.03811162
C      -2.14831668      -3.58203752       3.05147681
C      -3.47480361      -1.53202317       3.11655840
C       4.25528991      -0.31558752       2.98624316
C      -3.20972130      -2.82391572       3.57556869
C       3.41068250       1.97612531       3.00838030
C       4.29908755       1.00312139       3.47102651
H       4.47096752      -2.18036406      -2.07376040
H       2.60946976       0.27592472      -3.30054183
H      -2.04943901       2.46146865      -4.70618821
H      -0.63899390       1.47572702      -4.29691569
H       2.36543576      -0.93315934      -4.57977892
H       0.56948903       4.51091391      -3.54507273
H       1.05378183       2.80546015      -3.57343774
H       3.96051033      -0.52356068      -1.68735583
H      -2.27666989       0.88121202      -3.93632825
H       4.11625871      -1.71989511      -0.39607310
H       1.01437686       0.09000733      -4.05574236
H       1.57930220       3.84650931      -2.24585542
H      -0.77748776      -2.76168300      -4.40471683
H       2.54908632      -4.88098490      -0.35512311
H      -3.93885447       0.94472892      -2.46844398
H       3.10276011      -3.49691551       0.59800872
H      -4.70991698       2.52065512      -2.20475661
H      -0.13712685       0.29236499      -1.55231998
H       0.94707542       4.71013626      -0.20410359
H      -0.39965927       5.83321992      -0.42618845
H      -0.93903857      -1.04718146      -3.97857657
H      -1.83936017      -2.27440439      -3.06654791
H      -0.73840897      -4.92176437      -2.00530157
H       1.49542896      -4.17892531       0.88811201
H      -4.36193588       1.45547416      -0.83074688
H      -0.38651254       4.77510701       0.98732002
H      -0.48850640      -4.66562186      -0.26981165
H      -3.55692022       4.67080582       0.39035601
H      -1.69126042      -3.69836218      -1.13922400
H      -3.84432514       2.98574218       0.81771286
H      -2.46156254       3.85588756       1.52286187
H      -3.15728912       1.00513369       1.66631318
H      -0.48957522      -3.65669233       1.65655326
H       3.27420340      -1.72979429       1.66671925
H       1.17586533       3.21435883       1.55661477
H      -4.28565518      -0.93941992       3.53679963
H      -1.96013542      -4.57708928       3.44920186
H       4.94777677      -1.05208748       3.38845491
H       3.43247934       2.99161664       3.40027076
H      -3.83013900      -3.24592736       4.36290527
H       5.02979414       1.26916067       4.23143127
81
10, E = -18.440078708778216 a.u.
Ir       0.73567362      -1.01845314      -0.79434269
Ir      -0.92179531       1.54063660      -0.61895324
N      -0.92457625      -1.12179470       0.48155125
N       0.68204430       1.42919030       0.72371541
N      -2.73316490      -0.16084416       1.27222562
N       2.45782512       0.34834524       1.42830999
C      -4.15578544       2.22116904      -0.65377887
C      -0.08601974      -1.62007813      -4.01575751
C       2.69777564      -0.19442587      -3.32745047
C      -2.77915341       1.15445732      -3.33199873
C       0.78663908      -1.94736223      -2.84878076
C       2.03689228      -1.26165498      -2.51575627
C      -2.77781277       2.55855180      -1.12564043
C      -2.15451827       2.06940164      -2.32833221
C       0.57897228      -2.98860627      -1.90954715
C       2.61217990      -1.94565211      -1.38629262
C      -0.56545010      -3.94890332      -1.89445273
C      -1.89373285       3.52438782      -0.51225747
C       3.96796559      -1.69359801      -0.80886170
C      -2.25075738       4.41366017       0.63772309
C      -0.89552097       2.79895896      -2.49291612
C       1.70531630      -2.99514609      -0.97645485
C       0.02291279       2.67123417      -3.66367412
C      -0.73101667       3.67020640      -1.38695217
C       2.01390009      -4.06180242       0.02715265
C      -1.63841363       0.01460813       0.46994242
C       1.40070552       0.30765979       0.55980656
C       0.40481807       4.61592999      -1.16874130
C      -1.53218325      -2.04415720       1.32312480
C       1.24740582       2.20202729       1.72922644
C      -1.18171884      -3.33368881       1.72119192
C      -2.70949919      -1.43742855       1.82878853
C       0.87343503       3.41171988       2.31321900
C       2.40333809       1.51809606       2.18257075
C      -2.03533757      -4.00055169       2.59942732
C      -3.56478077      -2.09990113       2.70570749
C       1.68401907       3.92660101       3.32435984
C      -3.21109789      -3.39756363       3.07957967
C       3.21565081       2.02895721       3.19197016
C       2.83960102       3.25048433       3.75339360
H       3.31496522      -0.64019390      -4.12173260
H      -0.01245036      -0.55954288      -4.28207312
H      -4.89047057       2.85369796      -1.17387271
H      -4.41350036       1.17560551      -0.85756135
H       0.22515484      -2.20282120      -4.89527894
H      -3.36780432       1.72843010      -4.06321715
H      -3.44882785       0.43373069      -2.84952997
H       1.96007500       0.45973236      -3.80433542
H      -4.27171078       2.41515300       0.42025959
H       3.34689028       0.43247998      -2.70588795
H      -1.13678795      -1.85254693      -3.81277127
H      -2.02119682       0.58811010      -3.88352765
H      -0.27767878      -4.88815276      -2.38967932
H       4.72662040      -2.23364300      -1.39454163
H      -2.64396037       3.85255968       1.49348580
H       4.22839404      -0.62916744      -0.82758327
H      -3.02158617       5.13550640       0.32748187
H      -0.07585752       0.33017783      -1.53554692
H      -0.03317431       1.67017633      -4.10615461
H      -0.25906374       3.39258441      -4.44483129
H      -1.43381645      -3.54341183      -2.42456617
H      -0.88248972      -4.18841209      -0.87344326
H       2.79359572      -4.73188881      -0.36585123
H       4.03999800      -2.06085104       0.22288704
H      -1.38687611       4.99322670       0.97836950
H       1.06363218       2.86734902      -3.38477115
H       2.37517113      -3.64954238       0.97654544
H       0.12861182       5.62376917      -1.51276826
H       1.13492689      -4.67965694       0.23656186
H       0.68076717       4.68393112      -0.11068749
H       1.29587411       4.30518023      -1.72453180
H      -3.41738839       0.55672375       1.46267079
H      -0.25899796      -3.78734544       1.37519121
H      -0.03491342       3.91749653       2.00342521
H       3.13628738      -0.39224644       1.53074380
H      -4.46715569      -1.62789659       3.09057774
H      -1.78321866      -5.00697226       2.92722053
H       1.41318901       4.86801170       3.79795274
H       4.10226070       1.49925445       3.53615605
H      -3.85315067      -3.94743986       3.76392846
H       3.44816180       3.68145158       4.54513975

