22
18.Os.Cl (S0) E(B3LYP) = -1507.1737911 a.u.
 Os                -0.20987300    0.00423800   -0.14572900
 P                 -0.79437400   -2.21948800    0.31701800
 C                  0.61188000   -0.47318600   -1.71030100
 C                  1.95298000   -0.76049100   -1.96743600
 C                  2.65594800   -0.59541400   -0.77359700
 H                  3.73310900   -0.74043100   -0.67378400
 C                  1.81174600   -0.22004600    0.29557300
 C                  2.21171000    0.01639000    1.60032600
 H                  3.24933700   -0.06022400    1.92548800
 Cl                -2.62016800    0.39222600   -0.13896800
 H                 -1.70354200   -2.86336700   -0.56791500
 H                  0.23162000   -3.20952900    0.37161900
 H                 -1.44014600   -2.48354800    1.55695200
 C                 -0.07976000    0.39143300    1.84725900
 C                  1.15216900    0.35572500    2.46794400
 H                 -0.97376600    0.63382600    2.42732700
 P                  0.18826600    2.29243000   -0.40899300
 H                  0.68330800    2.79731300   -1.64759000
 H                 -0.91808400    3.16707400   -0.21337000
 H                  1.14021500    2.87416600    0.47863700
 H                  2.37772900   -1.04728200   -2.92463300
 H                  1.30499000    0.56146000    3.52612800
22
18.Os.Cl (T1) E(B3LYP) = -1507.1024909 a.u.
 Os                -0.31971900   -0.00001200   -0.13212800
 P                  0.07089800   -2.30630900    0.03695800
 C                  0.44454600   -0.00002500   -1.86150400
 C                  1.76041600    0.00000200   -2.19308400
 C                  2.52784100    0.00004500   -0.97646700
 H                  3.61777000    0.00007400   -0.96143700
 C                  1.72847900    0.00004200    0.18619800
 C                  2.14940800    0.00007400    1.54035300
 H                  3.20105500    0.00010500    1.82179800
 Cl                -2.68046400   -0.00004500   -0.13618900
 H                 -1.00974400   -3.23471500   -0.02725700
 H                  0.94063900   -2.85371800   -0.94804300
 H                  0.70687200   -2.71990200    1.23846800
 C                 -0.17231800    0.00002200    1.96508800
 C                  1.09760000    0.00006100    2.48834600
 H                 -1.05605400    0.00001200    2.60304100
 P                  0.07077700    2.30631000    0.03690100
 H                  0.94047100    2.85375200   -0.94812400
 H                 -1.00992100    3.23465000   -0.02731600
 H                  0.70674800    2.71996300    1.23839200
 H                  2.18405100   -0.00000700   -3.19259400
 H                  1.30368700    0.00008400    3.55852500
23
16.Os.Cl (S0) E(B3LYP) = -1507.5705465 a.u.
 Os                -0.27249200    0.03718900    0.00231900
 P                  0.20477800    2.37014100   -0.07563200
 C                  0.33942800   -0.00590900    1.85366800
 C                  1.62417500   -0.15610600    2.31053800
 C                  2.50029600   -0.29836800    1.22674100
 H                  3.57561300   -0.43452700    1.32296500
 C                  1.83751900   -0.25359800    0.00142300
 C                  2.48468400   -0.40206000   -1.22363200
 H                  3.55815700   -0.55124200   -1.32117100
 Cl                -2.58298100    0.41653700   -0.00394900
 C                  0.31791500   -0.14598300   -1.84888600
 C                  1.59600900   -0.34462000   -2.30537700
 H                 -0.56631200   -0.03658500   -2.49271900
 P                 -0.72885600   -2.30123500    0.06510500
 H                  1.90879800   -0.15975100    3.35800800
 H                  1.86867500   -0.43435600   -3.35219400
 H                 -0.54144500    0.13559600    2.49611700
 H                  1.02778700    2.86920800    0.97110800
 H                  0.91407800    2.82067200   -1.22288300
 H                 -0.88992200    3.27727400   -0.04049000
 H                 -1.62113600   -2.79898600   -0.92211600
 H                  0.37729200   -3.18105400   -0.08341700
 H                 -1.33052000   -2.80743800    1.24871200
23
16.Os.Cl (T1) E(B3LYP) = -1507.5314903 a.u.
 Os                 0.00000000    0.00000000    0.33431400
 P                 -2.34698400    0.00000000   -0.07166200
 C                  0.00000000    1.98029800   -0.12112200
 C                  0.00000000    2.34496100   -1.46320100
 C                  0.00000000    1.25913100   -2.35165100
 H                  0.00000000    1.38131000   -3.43423400
 C                  0.00000000    0.00000000   -1.73278800
 C                  0.00000000   -1.25913100   -2.35165100
 H                  0.00000000   -1.38131000   -3.43423400
 Cl                 0.00000000    0.00000000    2.62957400
 H                 -3.20691400    0.00000000    1.06043900
 H                 -2.83076200    1.10825300   -0.81632000
 H                 -2.83076200   -1.10825300   -0.81632000
 C                  0.00000000   -1.98029800   -0.12112200
 C                  0.00000000   -2.34496100   -1.46320100
 H                  0.00000000   -2.75900800    0.64728200
 P                  2.34698400    0.00000000   -0.07166200
 H                  2.83076200    1.10825300   -0.81632000
 H                  3.20691400    0.00000000    1.06043900
 H                  2.83076200   -1.10825300   -0.81632000
 H                  0.00000000    3.37639400   -1.80701700
 H                  0.00000000   -3.37639400   -1.80701700
 H                  0.00000000    2.75900800    0.64728200
24
18.Os.CO (S0) E(B3LYP) = -1160.9385954 a.u.
 Os                 0.33587900    0.00000600   -0.00001900
 P                  0.04721800    2.31021200   -0.00027100
 C                 -0.09626200   -0.00029300   -1.99826100
 C                 -1.45649000   -0.00037800   -2.33354200
 C                 -2.36880100   -0.00024000   -1.26136200
 H                 -3.44934200   -0.00029100   -1.42089300
 C                 -1.77311300   -0.00004300    0.00013300
 C                 -2.36861900    0.00012700    1.26171400
 H                 -3.44913700    0.00012500    1.42140300
 H                  1.14202700    3.22684600   -0.00029300
 H                 -0.69688800    2.85923100   -1.08664700
 H                 -0.69699700    2.85941400    1.08593800
 C                 -0.09597200    0.00029300    1.99828000
 C                 -1.45615200    0.00029700    2.33376100
 H                  0.59541700    0.00042100    2.84676200
 P                  0.04739800   -2.31021800    0.00022700
 H                 -0.69703900   -2.85942800   -1.08582500
 H                  1.14228400   -3.22676000   -0.00007300
 H                 -0.69639200   -2.85937400    1.08675100
 H                 -1.80966700   -0.00053600   -3.36575100
 H                 -1.80917800    0.00042700    3.36602100
 H                  0.59500300   -0.00042500   -2.84684400
 C                  2.23356500    0.00004900   -0.00015500
 O                  3.39686400    0.00014000   -0.00022800
24
18.Os.CO (T1) E(B3LYP) = -1160.8854344 a.u.
 Os                 0.00000000    0.00000000    0.39578800
 P                  2.27666800    0.00002000   -0.06902300
 C                  0.00000000   -2.00041100   -0.16362100
 C                  0.00000000   -2.34712800   -1.48056600
 C                  0.00000000   -1.25345900   -2.39277100
 H                 -0.00000300   -1.38599600   -3.47419500
 C                  0.00000000    0.00000000   -1.77875000
 C                  0.00000000    1.25345900   -2.39277100
 H                  0.00000300    1.38599600   -3.47419500
 H                  3.29263600    0.00009600    0.93734800
 H                  2.73775400   -1.09703900   -0.85129900
 H                  2.73769600    1.09702200   -0.85141100
 C                  0.00000000    2.00041100   -0.16362100
 C                  0.00000000    2.34712800   -1.48056600
 H                 -0.00000500    2.74048600    0.64131400
 P                 -2.27666800   -0.00002000   -0.06902300
 H                 -2.73769600   -1.09702200   -0.85141100
 H                 -3.29263600   -0.00009600    0.93734800
 H                 -2.73775400    1.09703900   -0.85129900
 H                  0.00000000   -3.38283300   -1.82020700
 H                  0.00000000    3.38283300   -1.82020700
 H                  0.00000500   -2.74048600    0.64131400
 C                  0.00000000    0.00000000    2.33458700
 O                  0.00000000    0.00000000    3.49202500
12
Benzene (S0) E(B3LYP) = -232.3372771 a.u.
 C                  0.00000000    1.39302100    0.00000000
 C                  1.20639200    0.69651000    0.00000000
 C                  1.20639200   -0.69651000    0.00000000
 C                  0.00000000   -1.39302100    0.00000000
 C                 -1.20639200   -0.69651000    0.00000000
 C                 -1.20639200    0.69651000    0.00000000
 H                  0.00000000    2.47976800    0.00000000
 H                  2.14754200    1.23988400    0.00000000
 H                  2.14754200   -1.23988400    0.00000000
 H                  0.00000000   -2.47976800    0.00000000
 H                 -2.14754200   -1.23988400    0.00000000
 H                 -2.14754200    1.23988400    0.00000000
12
Benzene (T1) E(B3LYP) = -232.1951317 a.u.
 C                 -0.06682800    1.42360200    0.00000000
 C                  1.25277100    0.67949000    0.00000000
 C                  1.25277100   -0.70643000    0.00000000
 C                  0.06682800   -1.42360200    0.00000000
 C                 -1.25277100   -0.67949000    0.00000000
 C                 -1.25277100    0.70643000    0.00000000
 H                 -0.06228400    2.50779900    0.00000000
 H                  2.17816700    1.24441800    0.00000000
 H                  2.20024900   -1.24072500    0.00000000
 H                  0.06228400   -2.50779900    0.00000000
 H                 -2.17816700   -1.24441800    0.00000000
 H                 -2.20024900    1.24072500    0.00000000
14
Pentalene (S0) E(B3LYP) = -308.4823849 a.u.
 C                  1.22237600   -1.21515200    0.00000100
 C                  2.16555600   -0.06145300    0.00000000
 C                  1.46184600    1.09468900    0.00000000
 C                  0.03976000    0.72648500    0.00000000
 C                 -0.03976000   -0.72648500    0.00000000
 C                 -1.22237600    1.21515200    0.00000000
 C                 -2.16555600    0.06145300    0.00000000
 C                 -1.46184600   -1.09468900    0.00000000
 H                  1.53476000   -2.25477000    0.00000100
 H                  3.24475700   -0.16028700    0.00000000
 H                  1.86521200    2.09972500    0.00000000
 H                 -1.53476100    2.25477000    0.00000100
 H                 -3.24475800    0.16028700    0.00000100
 H                 -1.86521200   -2.09972500   -0.00000100
14
Pentalene (T1) E(B3LYP) = -308.4647541 a.u.
 C                  1.33474200   -1.16920300   -0.00000100
 C                  2.13873800   -0.00015300    0.00000300
 C                  1.33482700    1.16919400   -0.00000200
 C                  0.00006900    0.74119600   -0.00000100
 C                 -0.00006800   -0.74119600    0.00000000
 C                 -1.33474200    1.16920400    0.00000100
 C                 -2.13873800    0.00015300    0.00000200
 C                 -1.33482700   -1.16919400   -0.00000100
 H                  1.70354800   -2.18714300   -0.00000200
 H                  3.22400500    0.00004100    0.00000400
 H                  1.70422600    2.18686700   -0.00000400
 H                 -1.70354800    2.18714300    0.00000000
 H                 -3.22400500   -0.00004100    0.00000100
 H                 -1.70422600   -2.18686800   -0.00000300
23
16.Os.F (S0) E(B3LYP) = -1147.2093112 a.u.
 Os                -0.14938100   -0.38967600   -0.13983500
 P                  2.09834900   -1.16963900   -0.01550400
 C                  0.25235600    0.56527200   -1.77935600
 C                  0.76510100    1.83114500   -1.94775100
 C                  0.97317500    2.41088100   -0.69215800
 H                  1.37019200    3.41154500   -0.53320900
 C                  0.60520200    1.54578800    0.34572700
 C                  0.70128100    1.88393300    1.69032100
 H                  1.07244000    2.84375600    2.04438900
 H                  2.33758100   -2.57072100   -0.02686300
 H                  2.99089500   -0.72285800   -1.02530100
 H                  2.78901100   -0.77610900    1.16048300
 C                 -0.14364200   -0.23798000    1.82076000
 C                  0.26533100    0.85371600    2.53950900
 H                 -0.51188100   -1.16593900    2.27008900
 P                 -2.36478500    0.48827200   -0.09476800
 H                 -2.86079600    1.11639100   -1.26798500
 H                 -3.42369300   -0.40962500    0.20736500
 H                 -2.57107000    1.50790700    0.87041900
 H                  0.97073300    2.29694100   -2.90609100
 H                  0.25371000    0.90402300    3.62407200
 H                 -0.00755400   -0.11828700   -2.60797900
 F                 -0.84143600   -2.17751700   -0.15446100
23
16.Os.F (T1) E(B3LYP) = -1147.1671694 a.u.
 Os                -0.00054500   -0.48488100   -0.00000500
 P                 -2.34353900   -0.05286800   -0.00029900
 C                 -0.00023600   -0.03364300    1.98507900
 C                  0.00138200    1.30993700    2.34508900
 C                  0.00260800    2.20438400    1.26130400
 H                  0.00401900    3.28594300    1.39378900
 C                  0.00214000    1.58867700    0.00002000
 C                  0.00319500    2.20441500   -1.26124900
 H                  0.00450800    3.28597700   -1.39370600
 H                 -3.21058400   -1.17869200   -0.00056700
 H                 -2.81659300    0.69192100    1.10964700
 H                 -2.81610600    0.69221700   -1.11025300
 C                  0.00031000   -0.03359400   -1.98507900
 C                  0.00212100    1.30999400   -2.34505600
 H                 -0.00068600   -0.79650000   -2.76970800
 P                  2.34349300   -0.05891100    0.00028800
 H                  2.81793300    0.68494200    1.11026900
 H                  3.20773800   -1.18689400    0.00052900
 H                  2.81840800    0.68469900   -1.10965400
 H                  0.00174300    1.65387100    3.37664500
 H                  0.00258700    1.65395100   -3.37660300
 H                 -0.00128400   -0.79656900    2.76968900
 F                 -0.00429700   -2.38313500   -0.00002000
23
16.Os.Br (S0) E(B3LYP) = -3621.5291464 a.u.
 Os                -0.01325800    0.00000000    0.00000000
 P                  0.02248600    2.36452800   -0.26549100
 C                  0.59767700    0.26885700    1.83690900
 C                  1.89216900    0.36057700    2.28200600
 C                  2.78027000    0.19839600    1.21083000
 H                  3.86407000    0.22388100    1.30540000
 C                  2.12089100    0.00000200    0.00000200
 C                  2.78027300   -0.19839000   -1.21082500
 H                  3.86407200   -0.22387700   -1.30539300
 H                 -1.09899100    3.09707000    0.20460500
 H                  1.09702100    3.03965700    0.37203800
 H                  0.13815300    2.85921300   -1.59156500
 C                  0.59768000   -0.26885600   -1.83690700
 C                  1.89217300   -0.36057600   -2.28200100
 H                 -0.28776000   -0.33249900   -2.48381500
 P                  0.02249300   -2.36452800    0.26548500
 H                  0.13815000   -2.85921800    1.59155700
 H                 -1.09897700   -3.09707300   -0.20462400
 H                  1.09703700   -3.03964800   -0.37203800
 H                  2.17619800    0.52543900    3.31667100
 H                  2.17620400   -0.52543900   -3.31666500
 H                 -0.28776400    0.33249700    2.48381500
 Br                -2.49746600   -0.00000200    0.00000100
23
16.Os.Br (T1) E(B3LYP) = -3621.4917183 a.u.
 Os                -0.07003200    0.00000000    0.00000100
 P                  0.34379100   -2.34136900    0.00128000
 C                  0.38944600   -0.00115100   -1.97924200
 C                  1.73148900   -0.00167600   -2.34392000
 C                  2.61985300   -0.00108700   -1.25839900
 H                  3.70253200   -0.00121000   -1.37972500
 C                  2.00185000    0.00000200    0.00004000
 C                  2.61980200    0.00109100    1.25850800
 H                  3.70247700    0.00121500    1.37987500
 H                 -0.77151800   -3.21998800    0.00156400
 H                  1.09444600   -2.81764500   -1.10411400
 H                  1.09414000   -2.81654300    1.10735900
 C                  0.38936500    0.00115300    1.97924600
 C                  1.73139500    0.00167800    2.34398800
 H                 -0.37566600    0.00159400    2.76098200
 P                  0.34378600    2.34137000   -0.00135500
 H                  1.09429700    2.81643800   -1.10736700
 H                 -0.77152500    3.21998500   -0.00188200
 H                  1.09427700    2.81775500    1.10410500
 H                  2.07518400   -0.00239500   -3.37541100
 H                  2.07504000    0.00239600    3.37549600
 H                 -0.37555200   -0.00159500   -2.76100900
 Br                -2.50081700   -0.00000100   -0.00000400
23
16.Os.I (S0) E(B3LYP) = -1345.1477538 a.u.
 Os                 0.23958800    0.01450200   -0.00027400
 P                  0.44016400   -2.35483000   -0.00075600
 C                  0.85329800    0.05040800   -1.86042700
 C                  2.14951600    0.05711000   -2.31019900
 C                  3.03644300    0.04199500   -1.22627000
 H                  4.12044600    0.04431600   -1.32291400
 C                  2.37838700    0.03148100    0.00072100
 C                  3.03523600    0.04110900    1.22834800
 H                  4.11914500    0.04325700    1.32604300
 H                 -0.73627600   -3.15136600   -0.00023800
 H                  1.15456200   -2.90769200   -1.09730800
 H                  1.15579000   -2.90806900    1.09479300
 C                  0.85143100    0.04923100    1.86063700
 C                  2.14729900    0.05550200    2.31144500
 H                 -0.02800300    0.04092000    2.51724000
 P                  0.12403100    2.38821000    0.00041100
 H                 -0.53764900    3.00489400   -1.09282300
 H                 -0.53882300    3.00423500    1.09329500
 H                  1.36189300    3.08568400    0.00127000
 H                  2.43625500    0.06683900   -3.35719800
 H                  2.43310500    0.06452400    3.35870900
 H                 -0.02580300    0.04244200   -2.51756100
 I                 -2.42067800   -0.07535500   -0.00005300
23
16.Os.I (T1) E(B3LYP) = -1345.1135938 a.u.
 Os                -0.18083900    0.00000000    0.00001500
 P                 -0.60264600    2.33690000   -0.00144000
 C                 -0.64673000   -0.00124700   -1.97828700
 C                 -1.98858000   -0.00172100   -2.34264400
 C                 -2.87649700   -0.00108000   -1.25705900
 H                 -3.95930000   -0.00119000   -1.37712700
 C                 -2.25865500    0.00000000    0.00004600
 C                 -2.87645300    0.00108000    1.25718300
 H                 -3.95925200    0.00118800    1.37728400
 H                  0.48946700    3.24450200   -0.00190400
 H                 -1.36206000    2.80316200   -1.10562400
 H                 -1.36224100    2.80453200    1.10204200
 C                 -0.64665700    0.00124800    1.97829400
 C                 -1.98849800    0.00172000    2.34272200
 H                  0.11421700    0.00172900    2.76377900
 P                 -0.60264800   -2.33690000    0.00129600
 H                 -1.36257800   -2.80430200   -1.10204800
 H                  0.48946500   -3.24450200    0.00125000
 H                 -1.36172500   -2.80339100    1.10561800
 H                 -2.33248500   -0.00245600   -3.37410700
 H                 -2.33234600    0.00245300    3.37420200
 H                  0.11411200   -0.00173000   -2.76380100
 I                  2.42151500   -0.00000100   -0.00000100
24
16.Os.OH (S0) E(B3LYP) = -1123.1766866 a.u.
 P                 -1.75804800   -1.59148700    0.01163500
 C                 -0.08398400    0.13186900    1.87046600
 C                 -0.86551400    1.17288500    2.31175100
 C                 -1.41445000    1.88455100    1.23428400
 H                 -2.06574900    2.74948600    1.34847600
 C                 -1.02604700    1.35917700    0.00309100
 C                 -1.43135500    1.87894500   -1.22520000
 H                 -2.08493800    2.74280700   -1.33439900
 H                 -2.60941100   -1.32918700    1.11769200
 H                 -2.62545700   -1.32470000   -1.08075300
 H                 -1.77938300   -3.01710100    0.00901900
 C                 -0.10789000    0.12479500   -1.87053100
 C                 -0.89634700    1.16285000   -2.30664700
 H                  0.41114000   -0.55314200   -2.55973300
 P                  2.14405600    1.10436500   -0.01144700
 H                  3.44227700    0.52616300    0.01736500
 H                  2.24738900    1.97958400   -1.12424000
 H                  2.21774900    2.02480400    1.06655900
 H                 -1.03003500    1.40742600    3.35932800
 H                 -1.07470400    1.39255200   -3.35302600
 H                  0.44186200   -0.54409100    2.55622900
 Os                 0.26787700   -0.36477800   -0.00162700
 O                  1.51995900   -1.82411900   -0.00110500
 H                  1.15431500   -2.72214500    0.00389400
24
16.Os.OH (T1) E(B3LYP) = -1123.1338326 a.u.
 P                 -2.33772400   -0.04961600   -0.02121200
 C                 -0.00135200   -0.28357100    1.95851600
 C                 -0.00008200    0.99993500    2.49107000
 C                  0.00160600    2.03393000    1.53714500
 H                  0.00270700    3.08738200    1.81573500
 C                  0.00173400    1.59279500    0.20992400
 C                  0.00314300    2.37011300   -0.95614100
 H                  0.00432000    3.45988300   -0.94500700
 H                 -2.81360000    0.54589400    1.17519300
 H                 -2.80362200    0.84669500   -1.01695900
 H                 -3.23438300   -1.14162900   -0.17655900
 C                  0.00135400    0.24699900   -1.96676000
 C                  0.00292400    1.62516000   -2.14818500
 H                  0.00101100   -0.40770200   -2.84444600
 P                  2.33772900   -0.05498200   -0.01927900
 H                  3.23191100   -1.14890800   -0.17546400
 H                  2.80603000    0.84132700   -1.01388800
 H                  2.81455200    0.53810600    1.17795800
 H                 -0.00037100    1.20314700    3.55947000
 H                  0.00389800    2.09981700   -3.12657400
 H                 -0.00271400   -1.12839700    2.65553600
 Os                -0.00044300   -0.48141100   -0.06988700
 O                 -0.00331900   -2.39068300   -0.29475100
 H                 -0.00552600   -3.02612700    0.43839000
26
16.Os.SnCl3 (S0) E(B3LYP) = -2642.5076608 a.u.
 P                  0.86375600    2.38076000   -0.09081100
 C                  1.13401900    0.00038000    1.82113100
 C                  2.32242400    0.00061700    2.50235500
 C                  3.41311600    0.00043900    1.61883100
 H                  4.45151100    0.00053600    1.94516400
 C                  3.03629300    0.00006800    0.28501000
 C                  3.91908400   -0.00022000   -0.79552100
 H                  5.00260700   -0.00022100   -0.69004700
 H                  0.12236200    2.99547200    0.95045000
 H                  2.11970500    3.03326900    0.03270400
 H                  0.31656700    3.02922100   -1.22801900
 C                  1.90038800   -0.00036400   -1.77398200
 C                  3.24689200   -0.00047700   -2.02719200
 H                  1.05994800   -0.00041400   -2.50601100
 P                  0.86378700   -2.38079200   -0.08996300
 H                  0.12296900   -2.99507500    0.95196600
 H                  0.31591200   -3.02965400   -1.22661400
 H                  2.11977700   -3.03331100    0.03308000
 H                  2.39907700    0.00087400    3.58541000
 H                  3.70506100   -0.00071300   -3.01078000
 H                  0.14765000    0.00030300    2.30898100
 Os                 0.91151600   -0.00002600   -0.12813400
 Sn                -1.84281200   -0.00001100   -0.02749800
 Cl                -2.80699700   -1.88590000   -1.01999500
 Cl                -2.54869800   -0.00076800    2.20887900
 Cl                -2.80690700    1.88667000   -1.01860900
26
16.Os.SnCl3 (T1) E(B3LYP) = -2642.4743538 a.u.
 P                  0.77446300    2.62367300   -0.00025200
 C                  1.39519400    0.16817700    1.93994400
 C                  2.66996700   -0.21141900    2.32925200
 C                  3.50853400   -0.54052300    1.25512000
 H                  4.55309800   -0.82573400    1.37480500
 C                  2.91590300   -0.44132200    0.00077700
 C                  3.50979800   -0.54047000   -1.25296600
 H                  4.55450100   -0.82561100   -1.37160400
 H                  0.14109000    3.26138200    1.09751200
 H                  2.04336600    3.26501000    0.00019200
 H                  0.14176200    3.26159100   -1.09828300
 C                  1.39709300    0.16807400   -1.93995600
 C                  2.67228600   -0.21145000   -2.32795500
 H                  0.66420300    0.43886600   -2.70944800
 P                  0.85795100   -2.14801900   -0.00041300
 H                  1.50637400   -2.74551600    1.11122300
 H                 -0.37526400   -2.85581900   -0.00159700
 H                  1.50826500   -2.74529000   -1.11106600
 H                  3.00131700   -0.24361500    3.36374400
 H                  3.00469300   -0.24361600   -3.36211000
 H                  0.66158400    0.43917700    2.70867800
 Os                 0.89113300    0.23425400   -0.00026000
 Sn                -1.78773600   -0.10528400   -0.00012200
 Cl                -2.49200600   -1.29497300   -1.86500100
 Cl                -2.49129500   -1.29393400    1.86569600
 Cl                -2.81924000    1.98884000   -0.00019700
26
16.Re.SnCl3 (S0) E(B3LYP) = -2630.3535954 a.u.
 P                 -0.89661800    2.41991100   -0.04504800
 C                 -1.60207100    0.06302100   -1.85663000
 C                 -2.91763400    0.02089600   -2.27866000
 C                 -3.77449600   -0.02150100   -1.17294700
 H                 -4.86069500   -0.05893900   -1.25080800
 C                 -3.08316200   -0.00283300    0.03916400
 C                 -3.69555300   -0.02882700    1.29598700
 H                 -4.77441700   -0.06449900    1.44422100
 H                 -0.26548400    3.10750300   -1.11988400
 H                 -2.15919600    3.08343300   -0.06471100
 H                 -0.29420900    3.12737500    1.03388200
 C                 -1.48369200    0.04522100    1.82362300
 C                 -2.76720900    0.00428800    2.33963600
 H                 -0.55932000    0.04782100    2.43124500
 P                 -1.22537800   -2.32393000   -0.06263800
 H                 -0.17893000   -3.27807000   -0.22719400
 H                 -1.85807200   -2.88215600    1.08557100
 H                 -2.11469600   -2.79374700   -1.07249700
 H                 -3.23953100    0.01422500   -3.31645400
 H                 -3.01397500   -0.00874900    3.39760500
 H                 -0.73560100    0.08247200   -2.54155900
 Re                -0.91357700    0.04144300   -0.03146500
 Sn                 1.86033400   -0.04377400   -0.03472700
 Cl                 2.61689000   -0.00523000    2.22509900
 Cl                 2.98058100   -1.93683100   -0.92694000
 Cl                 3.06891400    1.75279900   -1.01750800
26
16.Re.SnCl3 (T1) E(B3LYP) = -2630.3148832 a.u.
 P                 -0.57852800    2.65952800   -0.00121700
 C                 -1.44796600    0.17229900   -1.96802300
 C                 -2.73902800   -0.21140300   -2.33378600
 C                 -3.58013100   -0.51039900   -1.25356300
 H                 -4.62810700   -0.78649500   -1.37657700
 C                 -2.97945900   -0.39271400    0.00006500
 C                 -3.58048600   -0.50861400    1.25365500
 H                 -4.62870000   -0.78379100    1.37670200
 H                  0.11251800    3.26862200   -1.08474400
 H                 -1.75893800    3.45974300   -0.00086200
 H                  0.11379400    3.26944800    1.08102600
 C                 -1.44822700    0.17415700    1.96789000
 C                 -2.73954800   -0.20863900    2.33374600
 H                 -0.74422200    0.39487800    2.77922400
 P                 -0.97568000   -2.12232400    0.00086400
 H                  0.22577800   -2.88949100    0.00102800
 H                 -1.64056100   -2.73030400    1.10155700
 H                 -1.64065800   -2.73088900   -1.09944100
 H                 -3.08205500   -0.27874200   -3.36508800
 H                 -3.08290100   -0.27458600    3.36503000
 H                 -0.74382200    0.39234300   -2.77942200
 Re                -0.94890600    0.27018600   -0.00001800
 Sn                 1.73698700   -0.11961600    0.00002800
 Cl                 2.61040000   -1.34234300    1.82841600
 Cl                 2.60997300   -1.34586000   -1.82620000
 Cl                 3.02778200    1.87996300   -0.00181000
26
16.Ir.SnCl3 (S0) E(B3LYP) = -2655.7850574 a.u.
 P                 -0.78564300    2.29146400   -0.29483900
 C                 -2.44907800    0.04652000   -1.40180800
 C                 -3.65761900    0.38774400   -0.80659300
 C                 -3.58664600    0.52743200    0.58627800
 H                 -4.45406000    0.73512800    1.21147300
 C                 -2.30703700    0.33036200    1.14160400
 C                 -1.95980300    0.33871500    2.48274000
 H                 -2.66912900    0.59204400    3.26853000
 H                 -0.07697100    2.84824000   -1.38930400
 H                 -2.08234600    2.84988400   -0.41359100
 H                 -0.24058400    2.97020400    0.82457300
 C                  0.11610800   -0.56482700    1.68996900
 C                 -0.67522800   -0.17247200    2.75781100
 H                  0.89527000   -1.27902000    1.98474800
 P                 -1.23781300   -2.43091000   -0.17783300
 H                 -1.83992600   -2.97079000   -1.34357900
 H                 -0.07972800   -3.23336800   -0.01497100
 H                 -2.08927900   -2.88056000    0.86228500
 H                 -4.58165000    0.51337300   -1.36514500
 H                 -0.38427800   -0.42360900    3.77642100
 H                 -2.41317600   -0.22615700   -2.45958700
 Ir                -0.87555900   -0.09757500   -0.19261900
 Sn                 1.79853000    0.05623900    0.05736300
 Cl                 3.22123800   -1.64796300    0.51008500
 Cl                 0.86748000   -0.38844000   -2.13451200
 Cl                 2.67452300    2.15033100    0.17805800
26
16.Ir.SnCl3 (T1) E(B3LYP) = -2655.7469078 a.u.
 P                 -0.89167300    2.39609400    0.20348500
 C                 -1.33791700    0.20732000   -1.94364900
 C                 -2.64637200    0.26812900   -2.33893000
 C                 -3.55239900    0.15179300   -1.26670700
 H                 -4.63560800    0.15858800   -1.39080400
 C                 -2.97208300    0.02144900   -0.01389900
 C                 -3.57357800   -0.10085800    1.22856700
 H                 -4.65874400   -0.11997500    1.33269200
 H                 -0.31653600    3.12944600   -0.86370200
 H                 -2.20395200    2.92752100    0.28775800
 H                 -0.25668200    2.94511100    1.34580500
 C                 -1.37106000   -0.13066000    1.95069400
 C                 -2.68680800   -0.19588000    2.31966400
 H                 -0.54235400   -0.14664900    2.66892100
 P                 -0.94374300   -2.33809500   -0.14823100
 H                 -0.90784600   -2.87890200   -1.45780600
 H                  0.08235500   -3.05219100    0.52157700
 H                 -2.12278900   -2.89674800    0.40687300
 H                 -2.95919200    0.37958600   -3.37426200
 H                 -3.01905900   -0.30213500    3.34951700
 H                 -0.49767300    0.21815900   -2.64893900
 Ir                -0.86836400    0.03050300    0.00583100
 Sn                 1.95411100   -0.00584600   -0.00313900
 Cl                 2.44302600   -0.98733400    2.01260600
 Cl                 2.27870900   -1.39653900   -1.80890600
 Cl                 2.78232800    2.11234400   -0.25740100
14
Ph.CHO (S0) E(M062x) = -345.5543160 a.u.
 C                  1.61687800   -1.21428500    0.00000000
 C                  1.32309900    0.14154800    0.00000000
 C                  0.00000000    0.56758700    0.00000000
 C                 -1.03620600   -0.36354700    0.00000000
 C                 -0.74308000   -1.71515700    0.00000000
 C                  0.58284300   -2.13964400    0.00000000
 H                  2.64567800   -1.54888600    0.00000000
 H                  2.12071800    0.87609400    0.00000000
 H                 -2.05732600   -0.00407900    0.00000000
 H                 -1.54308000   -2.44371000    0.00000000
 H                  0.80856900   -3.19828600    0.00000000
 C                 -0.29771600    2.01780200    0.00000000
 H                  0.59233600    2.67680300    0.00000000
 O                 -1.40522500    2.48453000    0.00000000
14
Ph.CHO (T1) E(M062x) = -345.4391615 a.u.
 C                  1.64260100   -1.18109200    0.00000000
 C                  1.34510100    0.16391300    0.00000000
 C                  0.00000000    0.59718500    0.00000000
 C                 -1.02369300   -0.37736900    0.00000000
 C                 -0.70257300   -1.71959900    0.00000000
 C                  0.62584100   -2.13574200    0.00000000
 H                  2.67823300   -1.49690600    0.00000000
 H                  2.14006600    0.89973700    0.00000000
 H                 -2.05935400   -0.06148100    0.00000000
 H                 -1.49746100   -2.45481100    0.00000000
 H                  0.86719100   -3.18993300    0.00000000
 C                 -0.29571000    1.97585100    0.00000000
 H                  0.46492600    2.75489700    0.00000000
 O                 -1.51787600    2.45120100    0.00000000
17
Ph.COCH3 (S0) E(M062x) = -384.8710418 a.u.
 C                  1.80788900    1.27205600    0.00000200
 C                  0.42297300    1.18428400   -0.00000200
 C                 -0.20086500   -0.06021300   -0.00000300
 C                  0.57652100   -1.21714100    0.00000000
 C                  1.95747400   -1.12986100    0.00000400
 C                  2.57477100    0.11594400    0.00000500
 H                  2.28780800    2.24198600    0.00000300
 H                 -0.16609400    2.09225800   -0.00000300
 H                  0.07162300   -2.17442800   -0.00000100
 H                  2.55689700   -2.03101300    0.00000600
 H                  3.65514300    0.18464400    0.00000800
 C                 -1.69314200   -0.20623800   -0.00000500
 C                 -2.53798600    1.04508600   -0.00000100
 H                 -3.58611700    0.75985900    0.00000400
 H                 -2.31999600    1.65186800    0.88056500
 H                 -2.32000500    1.65186800   -0.88057000
 O                 -2.20313300   -1.30006800   -0.00000100
17
Ph.COCH3 (T1) E(M062x) = -384.7533854 a.u.
 C                  0.75639500   -2.08102800    0.00000000
 C                  1.04444800   -0.73158000    0.00000000
 C                  0.00000000    0.22210800    0.00000000
 C                 -1.33624800   -0.24778000    0.00000000
 C                 -1.59974300   -1.60051100    0.00000000
 C                 -0.56188700   -2.53103800    0.00000000
 H                  1.56969700   -2.79588100    0.00000000
 H                  2.07520200   -0.40096600    0.00000000
 H                 -2.15016800    0.46648400    0.00000000
 H                 -2.62756400   -1.94128600    0.00000000
 H                 -0.77721900   -3.59076200    0.00000000
 C                  0.28448000    1.60307200    0.00000000
 C                  1.65084100    2.22706200    0.00000000
 H                  1.57224400    3.31251700    0.00000000
 H                  2.20842000    1.91973500    0.88749000
 H                  2.20842000    1.91973500   -0.88749000
 O                 -0.68859400    2.49357400    0.00000000
14
Ph.NO2 (S0) E(M062x) = -436.7408576 a.u.
 C                  0.00000000    1.20555400   -1.81018400
 C                  0.00000000    1.21415600   -0.42414000
 C                  0.00000000    0.00000000    0.23856000
 C                  0.00000000   -1.21415600   -0.42414000
 C                  0.00000000   -1.20555400   -1.81018400
 C                  0.00000000    0.00000000   -2.50008600
 H                  0.00000000    2.14188200   -2.35162900
 H                  0.00000000    2.13269800    0.14380500
 H                  0.00000000   -2.13269800    0.14380500
 H                  0.00000000   -2.14188200   -2.35162900
 H                  0.00000000    0.00000000   -3.58227100
 N                  0.00000000    0.00000000    1.71508800
 O                  0.00000000   -1.07279500    2.27333500
 O                  0.00000000    1.07279500    2.27333500
14
Ph.NO2 (T1) E(M062x) = -436.6397756 a.u.
 C                  0.07130000   -1.82496500    1.20318800
 C                  0.07130000   -0.43983700    1.21403100
 C                  0.06313900    0.23290200    0.00000000
 C                  0.07130000   -0.43983700   -1.21403100
 C                  0.07130000   -1.82496500   -1.20318800
 C                  0.07149800   -2.51922600    0.00000000
 H                  0.06948400   -2.36458500    2.14083900
 H                  0.06560200    0.12015000    2.13868500
 H                  0.06560200    0.12015000   -2.13868500
 H                  0.06948400   -2.36458500   -2.14083900
 H                  0.07277800   -3.60091400    0.00000000
 N                  0.11447200    1.65141900    0.00000000
 O                 -0.22895500    2.33908900   -1.04260800
 O                 -0.22895500    2.33908900    1.04260800
13
Ph.NO (S0) E(M062x) = -361.5241390 a.u.
 C                 -0.75665100   -1.67306100    0.00000000
 C                 -1.04947400   -0.32215800    0.00000000
 C                  0.00000000    0.59060600    0.00000000
 C                  1.32246200    0.17590100    0.00000000
 C                  1.60947100   -1.18162600    0.00000000
 C                  0.57003700   -2.10074000    0.00000000
 H                 -1.55758300   -2.40084500    0.00000000
 H                 -2.06788000    0.04292400    0.00000000
 H                  2.10257600    0.92709400    0.00000000
 H                  2.63636100   -1.52194300    0.00000000
 H                  0.78981100   -3.16079300    0.00000000
 N                 -0.19583000    2.02358200    0.00000000
 O                 -1.33844200    2.37687000    0.00000000
13
Ph.NO (T1) E(M062x) = -361.5011490 a.u.
 C                 -0.73113900   -1.69300900    0.00000000
 C                 -1.04247200   -0.34529900    0.00000000
 C                  0.00000000    0.58899900    0.00000000
 C                  1.33433100    0.17511700    0.00000000
 C                  1.62007900   -1.17652700    0.00000000
 C                  0.59315400   -2.11569300    0.00000000
 H                 -1.53196000   -2.42123400    0.00000000
 H                 -2.06643800    0.00198200    0.00000000
 H                  2.11856400    0.92011900    0.00000000
 H                  2.65172100   -1.50320800    0.00000000
 H                  0.82414000   -3.17235200    0.00000000
 N                 -0.26783800    1.94730600    0.00000000
 O                 -1.34561000    2.49275300    0.00000000
13
p-O (S0) E(M062x) = -436.2270391 a.u.
 C                 -0.99174700   -1.18564000    0.00000000
 C                 -1.13499600    0.16505100    0.00000000
 C                  0.00000000    1.01790600    0.00000000
 C                  1.28410600    0.42554500    0.00000000
 C                  1.45100000   -0.92604000    0.00000000
 C                  0.31637000   -1.83311200    0.00000000
 H                 -1.85165400   -1.84610500    0.00000000
 H                 -2.11271600    0.63223500    0.00000000
 H                  2.13513700    1.09971200    0.00000000
 H                  2.43592000   -1.37760500    0.00000000
 N                 -0.05090300    2.38694500    0.00000000
 O                 -1.16642600    2.91811200    0.00000000
 O                  0.44158000   -3.06800100    0.00000000
13
p-O (T1) E(M062x) = -436.1839232 a.u.
 C                 -0.96777600   -1.21216000    0.00000000
 C                 -1.12521400    0.15056300    0.00000000
 C                  0.00000000    1.00707600    0.00000000
 C                  1.28511100    0.42147600    0.00000000
 C                  1.44161600   -0.93814500    0.00000000
 C                  0.32405100   -1.85641100    0.00000000
 H                 -1.83517400   -1.86310300    0.00000000
 H                 -2.11111400    0.60099800    0.00000000
 H                  2.14748600    1.07985400    0.00000000
 H                  2.43250300   -1.37822000    0.00000000
 N                 -0.12684600    2.36477200    0.00000000
 O                 -1.15385800    3.04948800    0.00000000
 O                  0.46729400   -3.10290300    0.00000000
15
p-NH2 (S0) E(M062x) = -416.8892950 a.u.
 C                  0.88509400   -1.20477200    0.00585400
 C                 -0.48063800   -1.05668400    0.00312800
 C                 -1.03800800    0.22264300    0.00058000
 C                 -0.21685800    1.34380700    0.00124100
 C                  1.15513900    1.20278100    0.00340300
 C                  1.72587500   -0.07614000    0.00468800
 H                  1.32980000   -2.19268300    0.01146000
 H                 -1.13942400   -1.91503800    0.00203700
 H                 -0.68115800    2.32222200   -0.00134900
 H                  1.79862600    2.07368700    0.00660700
 N                 -2.44173000    0.47597700   -0.00440200
 O                 -3.14365400   -0.50040400   -0.00624800
 N                  3.08845100   -0.23310600    0.04926900
 H                  3.66244500    0.55513900   -0.19597500
 H                  3.46826600   -1.12999600   -0.20023500
15
p-NH2 (T1) E(M062x) = -416.8616196 a.u.
 C                  0.89973900   -1.19911700    0.00746400
 C                 -0.47214000   -1.05531600    0.00385700
 C                 -1.03450900    0.22739300    0.00045100
 C                 -0.20199800    1.35054700    0.00140000
 C                  1.16603900    1.19285500    0.00516200
 C                  1.74251300   -0.08337500    0.00585600
 H                  1.33312600   -2.19211900    0.01503200
 H                 -1.12276000   -1.91897900    0.00302800
 H                 -0.64706900    2.33643900   -0.00127600
 H                  1.80761000    2.06560400    0.01104500
 N                 -2.40324800    0.40919400   -0.00558600
 O                 -3.26676600   -0.44122700   -0.00784700
 N                  3.12113200   -0.23580800    0.06504900
 H                  3.66221000    0.54691200   -0.26562000
 H                  3.47796200   -1.11966100   -0.26081500
14
p-CN (S0) E(M062x) = -453.7703795 a.u.
 C                  1.18581400   -0.59015500    0.00000000
 C                  0.00000000   -1.29505400    0.00000000
 C                 -1.19965200   -0.59274400    0.00000000
 C                 -1.23615700    0.79207200    0.00000000
 C                 -0.04853900    1.50414300    0.00000000
 C                  1.15844300    0.80875200    0.00000000
 H                  2.13780000   -1.10300300    0.00000000
 H                 -0.01737600   -2.37647000    0.00000000
 H                 -2.19736700    1.28968600    0.00000000
 H                 -0.04540800    2.58515900    0.00000000
 N                 -2.49773200   -1.24582900    0.00000000
 O                 -2.45334700   -2.43850200    0.00000000
 C                  2.39634500    1.53839900    0.00000000
 N                  3.38510300    2.12013900    0.00000000
14
p-CN (T1) E(M062x) = -453.7500956 a.u.
 C                  1.18710700   -0.59279200    0.00000000
 C                  0.00000000   -1.29281000    0.00000000
 C                 -1.20875900   -0.58151700    0.00000000
 C                 -1.22270200    0.81796200    0.00000000
 C                 -0.02947200    1.50383800    0.00000000
 C                  1.18194200    0.80427400    0.00000000
 H                  2.13061500   -1.12155000    0.00000000
 H                 -0.01601600   -2.37339300    0.00000000
 H                 -2.17026800    1.33822800    0.00000000
 H                 -0.01997600    2.58505300    0.00000000
 N                 -2.41534400   -1.24657200    0.00000000
 O                 -2.61152000   -2.43552300    0.00000000
 C                  2.42128200    1.52248500    0.00000000
 N                  3.41411700    2.09903000    0.00000000
15
p-NO2 (S0) E(M062x) = -566.0356697 a.u.
 C                 -1.15588300    0.23795300    0.00000000
 C                 -1.02960600   -1.13749900    0.00000000
 C                  0.24318200   -1.69651100    0.00000000
 C                  1.38806100   -0.91638200    0.00000000
 C                  1.27165800    0.46505600    0.00000000
 C                  0.00000000    1.00593500    0.00000000
 H                 -2.11943100    0.72561500    0.00000000
 H                 -1.89558300   -1.78517900    0.00000000
 H                  2.35428700   -1.40382200    0.00000000
 H                  2.13289800    1.11618500    0.00000000
 N                  0.47489900   -3.13361700    0.00000000
 O                 -0.51772700   -3.79481100    0.00000000
 N                 -0.13650300    2.48073600    0.00000000
 O                  0.88090600    3.13191100    0.00000000
 O                 -1.25635500    2.93365700    0.00000000
15
p-NO2 (T1) E(M062x) = -566.0161594 a.u.
 C                 -1.15252100    0.25092200    0.00000000
 C                 -1.03931600   -1.12332500    0.00000000
 C                  0.23978400   -1.70035800    0.00000000
 C                  1.39428600   -0.90819800    0.00000000
 C                  1.27100000    0.46352200    0.00000000
 C                  0.00000000    1.02165600    0.00000000
 H                 -2.11742800    0.73664800    0.00000000
 H                 -1.91308800   -1.75907800    0.00000000
 H                  2.36442800   -1.38478100    0.00000000
 H                  2.13638300    1.10948000    0.00000000
 N                  0.39067900   -3.06952300    0.00000000
 O                 -0.46744400   -3.91427700    0.00000000
 N                 -0.12890700    2.48573500    0.00000000
 O                  0.89190300    3.13584500    0.00000000
 O                 -1.24722100    2.94829900    0.00000000
28
1,2-diborin.dianion (S0) E(M062x) = -473.5627149 a.u.
 C                  1.47333300    1.61196100    0.16282200
 C                 -1.47326500    1.61201100   -0.16281300
 C                 -0.69123800    2.80309400   -0.08139400
 C                  0.69134700    2.80307100    0.08139900
 H                  2.56426900    1.78450900    0.26072600
 H                 -2.56419500    1.78459600   -0.26071700
 H                 -1.19338900    3.78719500   -0.13638400
 H                  1.19353100    3.78715500    0.13638500
 B                 -0.83812700    0.24388200   -0.08420500
 B                  0.83814800    0.24385400    0.08422000
 N                 -1.71222700   -1.02990200   -0.11796900
 N                  1.71220600   -1.02995900    0.11798000
 C                  1.43234300   -1.96734500   -0.92575700
 H                  1.86754000   -1.66444200   -1.91673300
 H                  1.84713100   -2.98220500   -0.70604800
 H                  0.34398300   -2.04661700   -1.07055900
 C                  3.11537100   -0.85980700    0.29180800
 H                  3.31129500   -0.19709500    1.15045600
 H                  3.63356200   -1.83107700    0.47162600
 H                  3.62520800   -0.38850700   -0.59174700
 C                 -1.43246800   -1.96725400    0.92582700
 H                 -1.86772600   -1.66429500    1.91675900
 H                 -1.84727500   -2.98210900    0.70613100
 H                 -0.34412100   -2.04655600    1.07071000
 C                 -3.11537400   -0.85970800   -0.29190100
 H                 -3.31121700   -0.19702900   -1.15059200
 H                 -3.63358800   -1.83096800   -0.47170900
 H                 -3.62525500   -0.38834900    0.59159900
28
1,2-diborin.dianion (T1) E(M062x) = -473.4990854 a.u.
 C                  1.46745500    1.68676700    0.30240500
 C                 -1.46729100    1.68691900   -0.30240100
 C                 -0.69687000    2.83468600   -0.15704100
 C                  0.69715500    2.83461800    0.15702500
 H                  2.54276000    1.86461300    0.47345000
 H                 -2.54256900    1.86488400   -0.47349500
 H                 -1.17337900    3.82466700   -0.25520400
 H                  1.17377200    3.82455100    0.25514600
 B                 -0.85605600    0.28414100   -0.05889400
 B                  0.85606300    0.28405700    0.05894800
 N                 -1.71898700   -0.87184900    0.16881000
 N                  1.71886700   -0.87205000   -0.16869500
 C                  1.33222100   -2.04110500   -0.91230200
 H                  2.00209600   -2.17064100   -1.80335100
 H                  1.42792600   -2.98673100   -0.31598100
 H                  0.28905200   -1.97093100   -1.27297400
 C                  3.07937000   -0.95895500    0.27204300
 H                  3.36976400   -0.05965200    0.83847400
 H                  3.20938300   -1.84731400    0.94133400
 H                  3.79607200   -1.10101000   -0.57825700
 C                 -1.33240700   -2.04103600    0.91224100
 H                 -2.00230000   -2.17067100    1.80325900
 H                 -1.42816400   -2.98656200    0.31577200
 H                 -0.28923500   -1.97096900    1.27291700
 C                 -3.07945700   -0.95869300   -0.27205000
 H                 -3.36989300   -0.05920600   -0.83816400
 H                 -3.20936100   -1.84682600   -0.94167600
 H                 -3.79618300   -1.10110800    0.57816500
44
B2P2 (S0) E(M062x) = -1464.8675277 a.u.
 C                 -2.80898900    0.01371000   -0.39834200
 C                 -3.40238600   -0.73021700    0.63254700
 C                 -3.63900200    0.73446800   -1.26874200
 C                 -4.78720700   -0.74904400    0.78870000
 H                 -2.76771600   -1.29393600    1.32099700
 C                 -5.02348300    0.73057800   -1.10131000
 H                 -3.19305600    1.29688400   -2.09300900
 C                 -5.60114900   -0.01407900   -0.07393100
 H                 -5.23309100   -1.33393400    1.59506700
 H                 -5.65417000    1.30198200   -1.78450700
 H                 -6.68473500   -0.02475700    0.05312200
 C                  2.87423800   -0.01097200    0.15280000
 C                  4.09411900   -0.02521600    0.84096700
 C                  2.89353000    0.03251900   -1.24943100
 C                  5.30549900    0.00351000    0.14782800
 H                  4.09123800   -0.05976200    1.93286600
 C                  4.10208000    0.06056800   -1.94188000
 H                  1.94797400    0.04546900   -1.79906700
 C                  5.31155100    0.04625600   -1.24477600
 H                  6.24717400   -0.00807100    0.69951900
 H                  4.10043100    0.09427900   -3.03282900
 H                  6.25742500    0.06857100   -1.78847400
 N                  0.00011300   -2.66591600    0.28245400
 N                  0.02166500    2.64857300    0.56151000
 B                  0.05933200   -1.27412100    0.25004600
 B                  0.06885600    1.26916900    0.38349300
 P                 -0.98658000    0.04574700   -0.64298400
 P                  1.29463600   -0.05012700    1.11747500
 C                  1.02151000   -3.48495100    0.90409200
 H                  1.54024500   -4.10307800    0.15204500
 H                  1.76087900   -2.84867000    1.40543900
 H                  0.57550000   -4.16396100    1.65001800
 C                 -1.06406000   -3.42666700   -0.34089500
 H                 -1.61465000   -4.02128600    0.40826500
 H                 -1.77170700   -2.75348500   -0.84036900
 H                 -0.65540100   -4.12585000   -1.08967600
 C                  1.05871800    3.39053600    1.25032000
 H                  1.55600500    4.09696200    0.56449600
 H                  0.63250900    3.97225600    2.08472400
 H                  1.81251300    2.70169300    1.65053700
 C                 -1.05641900    3.47503100    0.05841000
 H                 -1.79778100    2.85638900   -0.46148600
 H                 -1.56266500    4.00273500    0.88402600
 H                 -0.67244700    4.23525000   -0.64265900
44
B2P2 (T1) E(M062x) = -1464.7872648 a.u.
 C                  0.70241100    0.45020400   -1.58586000
 C                  1.30241500    1.70647100   -1.73837100
 C                  1.50700500   -0.69493100   -1.58067000
 C                  2.68493800    1.81733000   -1.87077900
 H                  0.67935800    2.60602400   -1.73822200
 C                  2.88994000   -0.58405400   -1.70676600
 H                  1.04427900   -1.67716000   -1.44495700
 C                  3.48179300    0.67176100   -1.85152200
 H                  3.14408400    2.80100600   -1.98545100
 H                  3.51118500   -1.48112900   -1.67996600
 H                  4.56554000    0.75761500   -1.94611800
 C                  0.70207900   -0.45022100    1.58596300
 C                  1.50666900    0.69491600    1.58108500
 C                  1.30207300   -1.70652400    1.73824900
 C                  2.88960100    0.58401700    1.70724000
 H                  1.04395500    1.67717900    1.44562400
 C                  2.68458000   -1.81740300    1.87073900
 H                  0.67900000   -2.60606900    1.73780100
 C                  3.48144000   -0.67182500    1.85177200
 H                  3.51084500    1.48109900    1.68066500
 H                  3.14373200   -2.80109500    1.98524500
 H                  4.56518000   -0.75771100    1.94641300
 N                 -2.21725600   -2.41844200   -0.62388000
 N                 -2.21724200    2.41849000    0.62372400
 B                 -1.60146500   -1.18946500   -0.30905100
 B                 -1.60147700    1.18954900    0.30879800
 P                 -1.13096300    0.34738000   -1.35390300
 P                 -1.13124300   -0.34732500    1.35375300
 C                 -2.59593100    2.78262900    1.97032500
 H                 -2.19247600    3.77526400    2.23570700
 H                 -3.69446100    2.82958400    2.07750000
 H                 -2.21055800    2.04458600    2.68425800
 C                 -2.64752700    3.36342000   -0.38130800
 H                 -3.74880100    3.44750500   -0.40475700
 H                 -2.24135100    4.36886000   -0.17414500
 H                 -2.30588500    3.04250200   -1.37301400
 C                 -2.59573400   -2.78272000   -1.97050900
 H                 -2.19184300   -3.77517400   -2.23592100
 H                 -3.69424200   -2.83015900   -2.07772600
 H                 -2.21066500   -2.04448800   -2.68441000
 C                 -2.64761600   -3.36329600    0.38116700
 H                 -3.74889200   -3.44742900    0.40450600
 H                 -2.24139200   -4.36874900    0.17414000
 H                 -2.30610500   -3.04229900    1.37289800
60
TB1-S (S0) E(M062x) = -2651.1797844 a.u.
 B                  0.81281900    0.10745900    5.10472900
 B                  0.78578500   -0.41614000    1.39804900
 B                  1.49983900   -0.35269000    0.00000000
 B                  0.78578500   -0.41614000   -1.39804900
 B                 -0.32611200   -0.53241200    0.00000000
 B                  0.81281900    0.10745900   -5.10472900
 C                  0.50217300   -0.37297300    2.83035400
 C                 -0.84492300   -0.58090700    3.49680900
 H                 -1.01441900   -1.67041800    3.60939600
 H                 -1.67451500   -0.21527200    2.86681200
 C                 -0.75727800    0.08374000    4.89727600
 C                  2.71363300    0.26277300    6.68709100
 H                  3.17732200   -0.66501000    6.31736500
 H                  2.77287600    0.26828000    7.78300300
 H                  3.28532300    1.12427100    6.30766800
 C                  0.50217300   -0.37297300   -2.83035400
 C                 -0.84492300   -0.58090700   -3.49680900
 H                 -1.67451500   -0.21527200   -2.86681200
 H                 -1.01441900   -1.67041800   -3.60939600
 C                 -0.75727800    0.08374000   -4.89727600
 C                  2.71363300    0.26277300   -6.68709100
 H                  3.28532300    1.12427100   -6.30766800
 H                  2.77287600    0.26828000   -7.78300300
 H                  3.17732200   -0.66501000   -6.31736500
 N                  1.44393200   -0.14964600    3.84006800
 N                  1.44393200   -0.14964600   -3.84006800
 O                  1.35938400    0.34506400    6.32731000
 O                  1.35938400    0.34506400   -6.32731000
 C                  2.82612000   -0.02101700    3.43258300
 H                  3.46722000    0.21665100    4.28591400
 H                  3.17200700   -0.95271000    2.95844300
 H                  2.91685000    0.77240500    2.67356700
 C                  2.82612000   -0.02101700   -3.43258300
 H                  2.91685000    0.77240500   -2.67356700
 H                  3.17200700   -0.95271000   -2.95844300
 H                  3.46722000    0.21665100   -4.28591400
 Si                -1.35168200    1.86401000   -4.78525200
 H                 -1.07102600    2.62724200   -6.03023000
 H                 -2.82268000    1.90009900   -4.52576700
 H                 -0.67921500    2.53895000   -3.63562100
 Si                -1.61936000   -0.86679700   -6.26317000
 H                 -3.05072600   -1.10170900   -5.91006900
 H                 -1.57414200   -0.13336400   -7.55603100
 H                 -0.97487100   -2.20049300   -6.43467600
 Si                -1.35168200    1.86401000    4.78525200
 H                 -2.82268000    1.90009900    4.52576700
 H                 -1.07102600    2.62724200    6.03023000
 H                 -0.67921500    2.53895000    3.63562100
 Si                -1.61936000   -0.86679700    6.26317000
 H                 -1.57414200   -0.13336400    7.55603100
 H                 -3.05072600   -1.10170900    5.91006900
 H                 -0.97487100   -2.20049300    6.43467600
 P                 -1.34355200    1.05223000    0.00000000
 H                 -0.44290900    2.12795000    0.00000000
 H                 -2.20553200    1.38030300   -1.08093800
 H                 -2.20553200    1.38030300    1.08093800
 P                 -1.12071100   -2.23049300    0.00000000
 H                 -0.08786000   -3.18153500    0.00000000
 H                 -1.93080000   -2.67296400    1.07968300
 H                 -1.93080000   -2.67296400   -1.07968300
60
TB1-S (T1) E(M062x) = -2651.1343420 a.u.
 B                  5.16123300    0.81795400    0.03465500
 B                  1.38647700    0.83832800   -0.39654800
 B                  0.00006100    1.52708800   -0.36637600
 B                 -1.38637400    0.83830900   -0.39607800
 B                  0.00005700   -0.24293200   -0.38132300
 B                 -5.16115200    0.81806700    0.03542000
 C                  2.86524900    0.51741300   -0.33206700
 C                  3.49431300   -0.84456500   -0.52196600
 H                  3.50898600   -1.09377400   -1.60541000
 H                  2.88661300   -1.63970700   -0.05225400
 C                  4.94500300   -0.74998400    0.02581100
 C                  6.76439900    2.71268800    0.05600600
 H                  6.30426000    3.17955600   -0.82867000
 H                  7.85548500    2.75675700   -0.05521700
 H                  6.48724400    3.29177700    0.95087800
 C                 -2.86516000    0.51745800   -0.33122800
 C                 -3.49434800   -0.84436800   -0.52186700
 H                 -2.88685400   -1.63973300   -0.05224600
 H                 -3.50866200   -1.09321500   -1.60539400
 C                 -4.94519500   -0.74987900    0.02553900
 C                 -6.76390300    2.71307700    0.05622000
 H                 -6.48842400    3.29185700    0.95181100
 H                 -7.85477000    2.75728600   -0.05709000
 H                 -6.30196700    3.18019500   -0.82738400
 N                  3.88043900    1.45287900   -0.13459900
 N                 -3.88021900    1.45291000   -0.13306100
 O                  6.39778200    1.36353300    0.18313300
 O                 -6.39763500    1.36385200    0.18369600
 C                  3.50875100    2.85051000   -0.01861700
 H                  4.36738000    3.45406000    0.28890700
 H                  3.11736900    3.23037200   -0.97438400
 H                  2.70609200    2.96012000    0.72454700
 C                 -3.50840900    2.85041200   -0.01590900
 H                 -2.70487700    2.95908700    0.72643800
 H                 -3.11813800    3.23146000   -0.97166800
 H                 -4.36668500    3.45357400    0.29338300
 Si                -4.98382300   -1.33397600    1.81230300
 H                 -6.29902200   -1.08006900    2.45752200
 H                 -4.68800000   -2.79530500    1.88808600
 H                 -3.92279500   -0.61905600    2.58269200
 Si                -6.22979700   -1.61656100   -1.02939600
 H                 -5.86249600   -3.05079200   -1.21934400
 H                 -7.57917500   -1.56008200   -0.40789200
 H                 -6.28624700   -0.98541300   -2.37900400
 Si                 4.98295700   -1.33240400    1.81313900
 H                  4.68410700   -2.79302300    1.89044700
 H                  6.29890100   -1.08056100    2.45765100
 H                  3.92374700   -0.61454600    2.58329100
 Si                 6.22970900   -1.61779300   -1.02806800
 H                  7.57916800   -1.56009600   -0.40687000
 H                  5.86283400   -3.05239000   -1.21609400
 H                  6.28572100   -0.98839600   -2.37852500
 P                  0.00030300   -1.15343700    1.38330700
 P                 -0.00002700   -1.45953000   -1.89174900
 H                 -1.09263300   -0.69608800    2.15084100
 H                  0.00041400   -2.53245900    1.78178800
 H                  1.09335000   -0.69595100    2.15059600
 H                 -0.00028800   -0.66430500   -3.05304100
 H                  1.07711600   -2.34311500   -2.17749800
 H                 -1.07694100   -2.34347500   -2.17727700
28
TB1-1 (S0) E(M062x) = -1053.4748447 a.u.
 B                  0.00000000    0.00000000   -0.21031300
 P                  0.00000000    1.64970000   -1.10917400
 P                  0.00000000   -1.64970000   -1.10917400
 H                  0.04307700    2.65453100   -0.13134000
 H                  1.05091300    2.05073200   -1.98429200
 H                 -1.09879300    2.06424200   -1.91360800
 H                  1.09879300   -2.06424200   -1.91360800
 H                 -1.05091300   -2.05073200   -1.98429200
 H                 -0.04307700   -2.65453100   -0.13134000
 B                  0.00000000    0.00000000    1.61762800
 B                 -1.39386900    0.05651500    0.89727700
 B                  1.39386900   -0.05651500    0.89727700
 C                  2.84245600   -0.13460000    0.66717700
 C                 -2.84245600    0.13460000    0.66717700
 C                  3.49123600   -0.10881800   -0.69109300
 H                  4.06336600   -1.03568900   -0.87264200
 H                  2.75001000    0.00646400   -1.49240100
 H                  4.21073200    0.72635600   -0.77192800
 C                 -3.49123600    0.10881800   -0.69109300
 H                 -4.06336600    1.03568900   -0.87264200
 H                 -2.75001000   -0.00646400   -1.49240100
 H                 -4.21073200   -0.72635600   -0.77192800
 N                  3.75633100   -0.29646100    1.68305200
 H                  4.71311000    0.00225600    1.53472100
 H                  3.40896100   -0.18021800    2.62656400
 N                 -3.75633100    0.29646100    1.68305200
 H                 -4.71311000   -0.00225600    1.53472100
 H                 -3.40896100    0.18021800    2.62656400
28
TB1-1 (T1) E(M062x) = -1053.4340517 a.u.
 B                  0.00000000    0.00000000   -0.12229400
 P                  0.00000000    1.62342700   -1.23296700
 P                  0.00000000   -1.62342700   -1.23296700
 H                  0.08893900    2.70229100   -0.33629400
 H                  1.00770700    1.99053000   -2.17477500
 H                 -1.12866900    2.02359100   -2.00430600
 H                  1.12866900   -2.02359100   -2.00430600
 H                 -1.00770700   -1.99053000   -2.17477500
 H                 -0.08893900   -2.70229100   -0.33629400
 B                  0.00000000    0.00000000    1.64861200
 B                 -1.38479800    0.05181700    0.95060100
 B                  1.38479800   -0.05181700    0.95060100
 C                  2.88273700   -0.10715400    0.71245400
 C                 -2.88273700    0.10715400    0.71245400
 C                  3.56482000   -0.12132000   -0.62346100
 H                  4.08406400   -1.08065400   -0.81081700
 H                  2.84727500    0.03725200   -1.43990600
 H                  4.33692400    0.66824100   -0.70134500
 C                 -3.56482000    0.12132000   -0.62346100
 H                 -4.08406400    1.08065400   -0.81081700
 H                 -2.84727500   -0.03725200   -1.43990600
 H                 -4.33692400   -0.66824100   -0.70134500
 N                  3.74116900   -0.23116400    1.78255600
 H                  4.71306300    0.03845600    1.67806100
 H                  3.34540800   -0.08711400    2.70324000
 N                 -3.74116900    0.23116400    1.78255600
 H                 -4.71306300   -0.03845600    1.67806100
 H                 -3.34540800    0.08711400    2.70324000
28
TB1-Si (S0) E(M062x) = -1556.2993659 a.u.
 B                 -0.12244000   -0.01411200    0.00000000
 P                 -1.07883100   -1.65532900    0.00000000
 P                 -1.04173500    1.64773200    0.00000000
 H                 -0.12413000   -2.68150600    0.00000000
 H                 -1.93262900   -2.03563700    1.07550800
 H                 -1.93262900   -2.03563700   -1.07550800
 H                 -1.88713400    2.04665000    1.07551000
 H                 -1.88713400    2.04665000   -1.07551000
 H                 -0.06408900    2.65203000    0.00000000
 B                  1.66808200   -0.03460800    0.00000000
 B                  0.96961800   -0.02579100   -1.39501400
 B                  0.96961800   -0.02579100    1.39501400
 C                 -1.19091800    0.03314700    3.91184700
 C                 -1.19091800    0.03314700   -3.91184700
 H                 -1.35221400   -0.81730500   -4.59219000
 H                 -1.94953500   -0.01576900   -3.11772400
 H                 -1.35940000    0.95543700   -4.48927000
 N                  1.61772300    0.00167700    4.51352500
 H                  1.32393700    0.01165400    5.48143000
 H                  2.62314700   -0.01187800    4.39709200
 N                  1.61772300    0.00167700   -4.51352500
 H                  1.32393700    0.01165400   -5.48143000
 H                  2.62314700   -0.01187800   -4.39709200
 Si                 0.54581600   -0.00152200   -3.17726800
 Si                 0.54581600   -0.00152200    3.17726800
 H                 -1.94953500   -0.01576900    3.11772400
 H                 -1.35221400   -0.81730500    4.59219000
 H                 -1.35940000    0.95543700    4.48927000
28
TB1-Si (T1) E(M062x) = -1556.2626319 a.u.
 B                  0.06100100    0.18268400    0.11871200
 P                 -0.02725600    0.01887000    2.03991400
 P                 -0.06972500    2.00107400   -0.52343800
 H                  0.93077200    2.99311700   -0.30870700
 H                 -1.22017600    2.78855200   -0.24449800
 H                 -0.09835000    1.93735700   -1.92695600
 B                 -0.00026100   -1.22276900   -0.96584200
 B                 -1.38169500   -0.69932700   -0.49913800
 B                  1.40823200   -0.68549100   -0.58576000
 C                  4.13569700    0.86006000    0.59054100
 C                 -4.19664100    0.86125600   -1.11378700
 H                 -5.20825200    1.06009700   -0.72779000
 H                 -3.67220000    1.82606600   -1.18671800
 H                 -4.29270400    0.44026300   -2.12718100
 N                  4.44769700   -1.48105500   -1.05947200
 H                  5.44281200   -1.34091700   -0.94184600
 H                  4.21775300   -2.28292300   -1.63355200
 N                 -4.21310200   -1.79896500    0.09248000
 H                 -5.18090400   -1.76617200    0.39466200
 H                 -3.76357800   -2.65749600    0.39200700
 Si                -3.25024400   -0.34554500    0.00585400
 Si                 3.23920600   -0.48044400   -0.37941200
 H                  0.85720600    0.65040700    2.96093900
 H                 -1.26727900    0.28878200    2.67715700
 H                  0.18150300   -1.33641500    2.34557900
 H                  4.81219000    1.43556300   -0.05999400
 H                  3.41445000    1.55807900    1.03809000
 H                  4.74312900    0.42708400    1.40005100
28
TB1-Si2 (S0) E(M062x) = -1556.2140070 a.u.
 B                  0.00000000    0.00000000   -0.06905800
 P                  0.00000000    1.64737200   -0.98247200
 P                  0.00000000   -1.64737200   -0.98247200
 H                 -0.01648500    2.66127300   -0.01198200
 H                  1.07813800    2.04719600   -1.81599800
 H                 -1.08471200    2.02263800   -1.81937500
 H                  1.08471200   -2.02263800   -1.81937500
 H                 -1.07813800   -2.04719600   -1.81599800
 H                  0.01648500   -2.66127300   -0.01198200
 B                  0.00000000    0.00000000    1.77137000
 B                 -1.40287800    0.03309300    1.05814700
 B                  1.40287800   -0.03309300    1.05814700
 C                  2.85897300   -0.11191600    0.90088100
 C                 -2.85897300    0.11191600    0.90088100
 H                  3.99362400   -1.65345600   -1.15096700
 H                  2.69484900    0.23888800   -1.85058600
 H                  4.88842300    0.54808100   -0.87785100
 H                 -3.99362400    1.65345600   -1.15096700
 H                 -2.69484900   -0.23888800   -1.85058600
 H                 -4.88842300   -0.54808100   -0.87785100
 N                  3.73572500   -0.23387000    1.95735600
 H                  4.70327100    0.04362900    1.84598300
 H                  3.35689400   -0.09181500    2.88696200
 N                 -3.73572500    0.23387000    1.95735600
 H                 -4.70327100   -0.04362900    1.84598300
 H                 -3.35689400    0.09181500    2.88696200
 Si                -3.62606300    0.24919400   -0.79445700
 Si                 3.62606300   -0.24919400   -0.79445700
28
TB1-Si2 (T1) E(M062x) = -1556.1830604 a.u.
 B                 -0.02432000   -0.09507500   -0.01927800
 P                  0.00489600    1.04810000    1.59412300
 P                  0.00292000    0.92009300   -1.68952400
 H                  1.26601300    1.05261700   -2.31758200
 H                 -0.50624500    2.23205500   -1.91949300
 H                 -0.69757400    0.19440400   -2.67314600
 B                 -0.01244600   -1.86311200    0.10779900
 B                 -1.40321700   -1.17775900    0.09071900
 B                  1.36590400   -1.17504700   -0.01326800
 H                 -4.93111600    0.99868400    0.15898500
 H                 -2.70154500    1.83588400    0.60151000
 H                 -3.34052000    1.27391700   -1.61963300
 N                  3.74197700   -1.92622700   -0.23578200
 H                  4.72086000   -1.77658900   -0.44582700
 H                  3.37307000   -2.85279000   -0.41519100
 N                 -3.79719200   -1.90133500    0.29524000
 H                 -4.78785000   -1.73430100    0.41444600
 H                 -3.45538700   -2.83545600    0.48754500
 H                 -0.03309800    2.47098500    1.72081800
 H                 -1.06826100    0.70760300    2.44711600
 H                  1.10128900    0.76168900    2.43772300
 H                  4.82978200    1.02448600   -0.51413500
 H                  2.55633500    1.84580100   -0.24783400
 H                  3.81816200    1.12494100    1.64593200
 C                  2.85887600   -0.88476700   -0.09573700
 C                 -2.89437600   -0.88602400    0.13026200
 Si                -3.48607600    0.83958300   -0.19263400
 Si                 3.53670100    0.81226200    0.20810200
10
C10 (S0) E(M062x) = -380.6455582 a.u.
 C                  0.00000000    1.92767400    0.00000000
 C                 -1.27650600    1.75696000    0.00000000
 C                 -1.83332700    0.59568400    0.00000000
 C                 -2.06543000   -0.67109900    0.00000000
 C                 -1.13305800   -1.55952100    0.00000000
 C                  0.00000000   -2.17172200    0.00000000
 C                  1.13305800   -1.55952100    0.00000000
 C                  2.06543000   -0.67109900    0.00000000
 C                  1.83332700    0.59568400    0.00000000
 C                  1.27650600    1.75696000    0.00000000
10
C10 (T1) E(M062x) = -380.5666346 a.u.
 C                  0.00000000    1.71859900    0.64478200
 C                  0.00000000    1.02619500    1.71677900
 C                  0.00000000    1.71952600   -0.64514300
 C                  0.00000000    0.00000000    2.54951200
 C                  0.00000000    1.02599300   -1.71647900
 C                  0.00000000   -1.02619500    1.71677900
 C                  0.00000000    0.00000000   -2.54938900
 C                  0.00000000   -1.71859900    0.64478200
 C                  0.00000000   -1.02599300   -1.71647900
 C                  0.00000000   -1.71952600   -0.64514300
25
1-Os (S0) E(B3LYP) = -1546.5190574 a.u.
 Cl                -0.00687800    2.65422700    0.00000000
 C                 -1.94864900    0.28357500    0.00000000
 H                 -2.47374600    1.24195200    0.00000000
 C                  1.74280200   -0.90587000    0.00000000
 C                 -0.52386400   -1.80322900    0.00000000
 C                  1.76213000   -2.28368100    0.00000000
 H                  2.67110400   -2.87934500    0.00000000
 C                  2.29263300    0.37416400    0.00000000
 H                  2.70430400    0.80278100    0.91366000
 H                  2.70430400    0.80278100   -0.91366000
 C                 -2.69106100   -0.89481200    0.00000000
 C                 -1.90059200   -2.05032600    0.00000000
 H                 -2.31621400   -3.05878200    0.00000000
 C                  0.45920000   -2.80169600    0.00000000
 H                  0.23624600   -3.86847300    0.00000000
 P                 -0.00687800    0.28081600    2.32780700
 H                 -0.78062600   -0.68788300    3.03442900
 H                 -0.52739700    1.47943400    2.88993300
 H                  1.20721100    0.17384500    3.07476900
 P                 -0.00687800    0.28081600   -2.32780700
 H                  1.20721100    0.17384500   -3.07476900
 H                 -0.52739700    1.47943400   -2.88993300
 H                 -0.78062600   -0.68788300   -3.03442900
 H                 -3.77925400   -0.92720000    0.00000000
 Os                 0.07398100    0.16974200    0.00000000
25
1-Os (T1) E(B3LYP) = -1546.4605914 a.u.
 Cl                -0.11130900    2.66027100    0.00000000
 C                 -2.02256200    0.22811200    0.00000000
 H                 -2.63180900    1.13280300    0.00000000
 C                  1.97455000   -0.64888100    0.00000000
 C                 -0.34145900   -1.74956800    0.00000000
 C                  2.03607300   -2.00095700    0.00000000
 H                  2.97773900   -2.54593600    0.00000000
 C                  2.28870900    0.68665200    0.00000000
 H                  2.58609000    1.19793400    0.91488300
 H                  2.58609000    1.19793400   -0.91488300
 C                 -2.60963100   -1.01874900    0.00000000
 C                 -1.70442900   -2.10961500    0.00000000
 H                 -2.03165100   -3.14903600    0.00000000
 C                  0.76845800   -2.64183700    0.00000000
 H                  0.66108300   -3.72555900    0.00000000
 P                 -0.11130900   -0.04006900    2.31842900
 H                 -1.25361600   -0.77151400    2.74597100
 H                 -0.18720400    1.09002100    3.18483900
 H                  0.92516900   -0.77258200    2.97063200
 P                 -0.11130900   -0.04006900   -2.31842900
 H                  0.92516900   -0.77258200   -2.97063200
 H                 -0.18720400    1.09002100   -3.18483900
 H                 -1.25361600   -0.77151400   -2.74597100
 H                 -3.68786600   -1.17692100    0.00000000
 Os                 0.04559000    0.25636100    0.00000000
26
C-Os (S0) E(B3LYP) = -1584.6131744 a.u.
 Os                -0.10637800    0.06422000    0.00000000
 Cl                -1.72930200    1.94409500    0.00000000
 C                 -1.74988100   -1.12199700    0.00000000
 H                 -2.76660800   -0.72231200    0.00000000
 C                  1.88588900    0.29282400    0.00000000
 C                  0.68166900   -1.83668700    0.00000000
 C                  2.76598200   -0.77544900    0.00000000
 H                  3.84737100   -0.66923200    0.00000000
 C                 -1.57238700   -2.50526700    0.00000000
 C                 -0.22884700   -2.89899500    0.00000000
 H                  0.08664700   -3.94313800    0.00000000
 C                  2.07758800   -1.99152400    0.00000000
 H                  2.57431000   -2.96145100    0.00000000
 P                 -0.22884700    0.13503700    2.33302300
 H                 -0.26057500   -1.09001200    3.06431400
 H                 -1.36742100    0.78781800    2.88077800
 H                  0.80998000    0.80180900    3.04956500
 P                 -0.22884700    0.13503700   -2.33302300
 H                  0.80998000    0.80180900   -3.04956500
 H                 -1.36742100    0.78781800   -2.88077800
 H                 -0.26057500   -1.09001200   -3.06431400
 H                 -2.39215200   -3.22200500    0.00000000
 C                  1.42672100    1.56442500    0.00000000
 C                  1.59827300    2.88321000    0.00000000
 H                  2.59059800    3.33158300    0.00000000
 H                  0.73410300    3.54268400    0.00000000
26
C-Os (T1) E(B3LYP) = -1584.5616151 a.u.
 Os                -0.13487900    0.06331000    0.00000000
 Cl                -1.67574100    1.98225400    0.00000000
 C                 -1.79508000   -1.11303700    0.00000000
 H                 -2.81790800   -0.73176900    0.00000000
 C                  2.00267300    0.38935300    0.00000000
 C                  0.67676200   -1.77912400    0.00000000
 C                  2.82090200   -0.74407600    0.00000000
 H                  3.90592300   -0.67314300    0.00000000
 C                 -1.57541300   -2.48561900    0.00000000
 C                 -0.21366000   -2.86134100    0.00000000
 H                  0.11525900   -3.90019700    0.00000000
 C                  2.12778200   -1.92980600    0.00000000
 H                  2.61781900   -2.90216200    0.00000000
 P                 -0.21366000    0.05470100    2.33567000
 H                 -0.47373800   -1.18754100    2.98664400
 H                 -1.19173100    0.87637400    2.96350700
 H                  0.94479800    0.45581400    3.06953800
 P                 -0.21366000    0.05470100   -2.33567000
 H                  0.94479800    0.45581400   -3.06953800
 H                 -1.19173100    0.87637400   -2.96350700
 H                 -0.47373800   -1.18754100   -2.98664400
 H                 -2.37643100   -3.22438200    0.00000000
 C                  1.47357400    1.58232400    0.00000000
 C                  1.50383300    2.94251300    0.00000000
 H                  2.44620100    3.48621200    0.00000000
 H                  0.57042500    3.49808500    0.00000000








































