88
[8]C(TPz)8 -- Singlet
 C                 -0.70645900    4.92614200    1.47291000
 C                  0.70645900    4.92614200    1.47291000
 C                  0.69899100    4.96395600    3.72947700
 C                 -0.69899100    4.96395600    3.72947700
 C                 -1.27979500    4.82769700    0.14479100
 C                  1.27979500    4.82769700    0.14479100
 H                  1.25556100    4.98599600    4.66149400
 H                 -1.25556100    4.98599600    4.66149400
 S                  0.00000000    5.10741600   -1.08656700
 N                  1.41606600    4.93481900    2.60131900
 N                 -1.41606600    4.93481900    2.60131900
 C                  4.92614200   -0.70645900    1.47291000
 C                  4.92614200    0.70645900    1.47291000
 C                  4.96395600    0.69899100    3.72947700
 C                  4.96395600   -0.69899100    3.72947700
 C                  4.82769700   -1.27979500    0.14479100
 C                  4.82769700    1.27979500    0.14479100
 H                  4.98599600    1.25556100    4.66149400
 H                  4.98599600   -1.25556100    4.66149400
 S                  5.10741600    0.00000000   -1.08656700
 N                  4.93481900    1.41606600    2.60131900
 N                  4.93481900   -1.41606600    2.60131900
 C                 -0.70645900   -4.92614200    1.47291000
 C                  0.70645900   -4.92614200    1.47291000
 C                  0.69899100   -4.96395600    3.72947700
 C                 -0.69899100   -4.96395600    3.72947700
 C                 -1.27979500   -4.82769700    0.14479100
 C                  1.27979500   -4.82769700    0.14479100
 H                  1.25556100   -4.98599600    4.66149400
 H                 -1.25556100   -4.98599600    4.66149400
 S                  0.00000000   -5.10741600   -1.08656700
 N                  1.41606600   -4.93481900    2.60131900
 N                 -1.41606600   -4.93481900    2.60131900
 C                 -4.92614200   -0.70645900    1.47291000
 C                 -4.92614200    0.70645900    1.47291000
 C                 -4.96395600    0.69899100    3.72947700
 C                 -4.96395600   -0.69899100    3.72947700
 C                 -4.82769700   -1.27979500    0.14479100
 C                 -4.82769700    1.27979500    0.14479100
 H                 -4.98599600    1.25556100    4.66149400
 H                 -4.98599600   -1.25556100    4.66149400
 S                 -5.10741600    0.00000000   -1.08656700
 N                 -4.93481900    1.41606600    2.60131900
 N                 -4.93481900   -1.41606600    2.60131900
 C                 -2.98376700    3.98285000   -1.47291000
 C                 -3.98285000    2.98376700   -1.47291000
 C                 -4.00430900    3.01578600   -3.72947700
 C                 -3.01578600    4.00430900   -3.72947700
 C                 -2.50874600    4.31864900   -0.14479100
 C                 -4.31864900    2.50874600   -0.14479100
 H                 -4.41344800    2.63781600   -4.66149400
 H                 -2.63781600    4.41344800   -4.66149400
 N                 -4.49075400    2.48813500   -2.60131900
 N                 -2.48813500    4.49075400   -2.60131900
 S                 -3.61148900    3.61148900    1.08656700
 C                 -2.98376700   -3.98285000   -1.47291000
 C                 -3.98285000   -2.98376700   -1.47291000
 C                 -4.00430900   -3.01578600   -3.72947700
 C                 -3.01578600   -4.00430900   -3.72947700
 C                 -2.50874600   -4.31864900   -0.14479100
 C                 -4.31864900   -2.50874600   -0.14479100
 H                 -4.41344800   -2.63781600   -4.66149400
 H                 -2.63781600   -4.41344800   -4.66149400
 N                 -4.49075400   -2.48813500   -2.60131900
 N                 -2.48813500   -4.49075400   -2.60131900
 S                 -3.61148900   -3.61148900    1.08656700
 C                  3.98285000    2.98376700   -1.47291000
 C                  2.98376700    3.98285000   -1.47291000
 C                  3.01578600    4.00430900   -3.72947700
 C                  4.00430900    3.01578600   -3.72947700
 C                  4.31864900    2.50874600   -0.14479100
 C                  2.50874600    4.31864900   -0.14479100
 H                  2.63781600    4.41344800   -4.66149400
 H                  4.41344800    2.63781600   -4.66149400
 N                  2.48813500    4.49075400   -2.60131900
 N                  4.49075400    2.48813500   -2.60131900
 S                  3.61148900    3.61148900    1.08656700
 C                  3.98285000   -2.98376700   -1.47291000
 C                  2.98376700   -3.98285000   -1.47291000
 C                  3.01578600   -4.00430900   -3.72947700
 C                  4.00430900   -3.01578600   -3.72947700
 C                  4.31864900   -2.50874600   -0.14479100
 C                  2.50874600   -4.31864900   -0.14479100
 H                  2.63781600   -4.41344800   -4.66149400
 H                  4.41344800   -2.63781600   -4.66149400
 N                  2.48813500   -4.49075400   -2.60131900
 N                  4.49075400   -2.48813500   -2.60131900
 S                  3.61148900   -3.61148900    1.08656700

88
[8]C(TPz)8 -- Triplet
 C                 -0.71079100    4.95212500    1.46264700
 C                  0.71079100    4.95212500    1.46264700
 C                  0.70486800    4.95095400    3.72141700
 C                 -0.70486800    4.95095400    3.72141700
 C                 -1.28231200    4.86204400    0.15308900
 C                  1.28231200    4.86204400    0.15308900
 H                  1.25612400    4.95470400    4.65736800
 H                 -1.25612400    4.95470400    4.65736800
 S                  0.00000000    5.06201000   -1.06898800
 N                  1.41864800    4.93735600    2.60243600
 N                 -1.41864800    4.93735600    2.60243600
 C                  4.95212500   -0.71079100    1.46264700
 C                  4.95212500    0.71079100    1.46264700
 C                  4.95095400    0.70486800    3.72141700
 C                  4.95095400   -0.70486800    3.72141700
 C                  4.86204400   -1.28231200    0.15308900
 C                  4.86204400    1.28231200    0.15308900
 H                  4.95470400    1.25612400    4.65736800
 H                  4.95470400   -1.25612400    4.65736800
 S                  5.06201000    0.00000000   -1.06898800
 N                  4.93735600    1.41864800    2.60243600
 N                  4.93735600   -1.41864800    2.60243600
 C                 -0.71079100   -4.95212500    1.46264700
 C                  0.71079100   -4.95212500    1.46264700
 C                  0.70486800   -4.95095400    3.72141700
 C                 -0.70486800   -4.95095400    3.72141700
 C                 -1.28231200   -4.86204400    0.15308900
 C                  1.28231200   -4.86204400    0.15308900
 H                  1.25612400   -4.95470400    4.65736800
 H                 -1.25612400   -4.95470400    4.65736800
 S                  0.00000000   -5.06201000   -1.06898800
 N                  1.41864800   -4.93735600    2.60243600
 N                 -1.41864800   -4.93735600    2.60243600
 C                 -4.95212500   -0.71079100    1.46264700
 C                 -4.95212500    0.71079100    1.46264700
 C                 -4.95095400    0.70486800    3.72141700
 C                 -4.95095400   -0.70486800    3.72141700
 C                 -4.86204400   -1.28231200    0.15308900
 C                 -4.86204400    1.28231200    0.15308900
 H                 -4.95470400    1.25612400    4.65736800
 H                 -4.95470400   -1.25612400    4.65736800
 S                 -5.06201000    0.00000000   -1.06898800
 N                 -4.93735600    1.41864800    2.60243600
 N                 -4.93735600   -1.41864800    2.60243600
 C                 -2.99907600    4.00428600   -1.46264700
 C                 -4.00428600    2.99907600   -1.46264700
 C                 -3.99927000    3.00243600   -3.72141700
 C                 -3.00243600    3.99927000   -3.72141700
 C                 -2.53125300    4.34471600   -0.15308900
 C                 -4.34471600    2.53125300   -0.15308900
 H                 -4.39171900    2.61529100   -4.65736800
 H                 -2.61529100    4.39171900   -4.65736800
 N                 -4.49437300    2.48810200   -2.60243600
 N                 -2.48810200    4.49437300   -2.60243600
 S                 -3.57938100    3.57938100    1.06898800
 C                 -2.99907600   -4.00428600   -1.46264700
 C                 -4.00428600   -2.99907600   -1.46264700
 C                 -3.99927000   -3.00243600   -3.72141700
 C                 -3.00243600   -3.99927000   -3.72141700
 C                 -2.53125300   -4.34471600   -0.15308900
 C                 -4.34471600   -2.53125300   -0.15308900
 H                 -4.39171900   -2.61529100   -4.65736800
 H                 -2.61529100   -4.39171900   -4.65736800
 N                 -4.49437300   -2.48810200   -2.60243600
 N                 -2.48810200   -4.49437300   -2.60243600
 S                 -3.57938100   -3.57938100    1.06898800
 C                  4.00428600    2.99907600   -1.46264700
 C                  2.99907600    4.00428600   -1.46264700
 C                  3.00243600    3.99927000   -3.72141700
 C                  3.99927000    3.00243600   -3.72141700
 C                  4.34471600    2.53125300   -0.15308900
 C                  2.53125300    4.34471600   -0.15308900
 H                  2.61529100    4.39171900   -4.65736800
 H                  4.39171900    2.61529100   -4.65736800
 N                  2.48810200    4.49437300   -2.60243600
 N                  4.49437300    2.48810200   -2.60243600
 S                  3.57938100    3.57938100    1.06898800
 C                  4.00428600   -2.99907600   -1.46264700
 C                  2.99907600   -4.00428600   -1.46264700
 C                  3.00243600   -3.99927000   -3.72141700
 C                  3.99927000   -3.00243600   -3.72141700
 C                  4.34471600   -2.53125300   -0.15308900
 C                  2.53125300   -4.34471600   -0.15308900
 H                  2.61529100   -4.39171900   -4.65736800
 H                  4.39171900   -2.61529100   -4.65736800
 N                  2.48810200   -4.49437300   -2.60243600
 N                  4.49437300   -2.48810200   -2.60243600
 S                  3.57938100   -3.57938100    1.06898800

87
[8]C(TPz)7(PP) -- Singlet
 C                  3.40668600    4.54474500    0.73388000
 C                  4.30095000    3.44275500    0.75338500
 C                  4.80924700    3.86709500    2.91200600
 C                  3.94493300    4.96791900    2.89434700
 C                  2.69170100    4.66936300   -0.52311200
 C                  4.35694900    2.70387300   -0.48911600
 H                  5.36578900    3.60684400    3.80719800
 H                  3.82432100    5.58988000    3.77681200
 S                  3.48570100    3.62173000   -1.74564900
 N                  4.98819000    3.09256700    1.84136700
 N                  3.23068100    5.30755700    1.82133100
 C                  3.01877600   -3.49104900    1.83745300
 C                  4.03587500   -2.52764600    1.64563300
 C                  4.11877300   -2.18481600    3.87471200
 C                  3.10793200   -3.13212100    4.06355600
 C                  2.51065800   -4.04614200    0.59841500
 C                  4.32734700   -2.27756100    0.24695200
 H                  4.56182200   -1.66877800    4.72108500
 H                  2.74515700   -3.36713300    5.05956300
 S                  3.58222100   -3.56467900   -0.76185900
 N                  4.58511200   -1.86437400    2.66331900
 N                  2.54105600   -3.78815000    3.04593100
 C                 -4.03608600   -2.52733700    1.64564200
 C                 -3.01906400   -3.49082000    1.83746000
 C                 -3.10818800   -3.13188300    4.06356300
 C                 -4.11895400   -2.18449900    3.87472000
 C                 -4.32754000   -2.27723000    0.24696000
 C                 -2.51099100   -4.04595300    0.59842100
 H                 -2.74542900   -3.36692300    5.05957000
 H                 -4.56196100   -1.66842600    4.72109400
 S                 -3.58252100   -3.56441100   -0.76185000
 N                 -2.54136500   -3.78795800    3.04593800
 N                 -4.58527000   -1.86402100    2.66332800
 C                 -4.30066000    3.44308400    0.75338000
 C                 -3.40630800    4.54500100    0.73386900
 C                 -3.94451100    4.96822300    2.89433700
 C                 -4.80891600    3.86747100    2.91200100
 C                 -4.35672300    2.70420300   -0.48912000
 C                 -2.69131500    4.66955800   -0.52312300
 H                 -3.82384500    5.59017700    3.77679900
 H                 -5.36547600    3.60726800    3.80719500
 S                 -3.48539500    3.62198100   -1.74565500
 N                 -3.23023500    5.30780000    1.82131800
 N                 -4.98792600    3.09295600    1.84136400
 C                 -4.77597000   -0.74152700   -1.66551900
 C                 -4.72533700    0.65593900   -1.86883900
 C                 -4.50998800    0.31755200   -4.09057500
 C                 -4.57746300   -1.06475600   -3.89069900
 C                 -4.81114300   -1.11060300   -0.26343100
 C                 -4.78895500    1.42108600   -0.64266300
 H                 -4.40055100    0.72993000   -5.08907000
 H                 -4.52855800   -1.75104500   -4.73061500
 N                 -4.57576200    1.19146800   -3.08176600
 N                 -4.69868800   -1.60823400   -2.67530500
 S                 -5.19779300    0.33697200    0.72967400
 C                  4.77590400   -0.74189000   -1.66552500
 C                  4.72538700    0.65558000   -1.86884100
 C                  4.51000800    0.31721700   -4.09057800
 C                  4.57736900   -1.06509700   -3.89070500
 C                  4.81104600   -1.11097400   -0.26343700
 C                  4.78907000    1.42071900   -0.64266300
 H                  4.40060500    0.72960700   -5.08907100
 H                  4.52840500   -1.75138000   -4.73062300
 N                  4.57585600    1.19112500   -3.08176600
 N                  4.69854900   -1.60858800   -2.67531200
 S                  5.19781700    0.33656700    0.72967200
 C                  0.70545100   -4.94021200   -0.86798000
 C                 -0.70585500   -4.94015900   -0.86797800
 C                 -0.69932200   -5.40036200   -3.07767900
 C                  0.69887600   -5.40041500   -3.07768100
 C                  1.27946600   -4.59763000    0.41843800
 C                 -1.27984100   -4.59753400    0.41844200
 H                 -1.25575300   -5.59651800   -3.98916300
 H                  1.25529000   -5.59661300   -3.98916700
 N                 -1.41550800   -5.15984500   -1.97509000
 N                  1.41508300   -5.15995200   -1.97509400
 S                 -0.00018700   -4.64556200    1.68162800
 C                  0.67754500    4.92486500   -1.93561900
 C                 -0.67713500    4.92491200   -1.93562300
 C                 -1.42555600    5.19673400   -0.72605600
 C                 -0.67850600    5.84264800    0.33219700
 C                  0.67896900    5.84259900    0.33220100
 C                  1.42597800    5.19663200   -0.72604700
 H                  1.20321300    4.62863700   -2.83634000
 H                 -1.20281800    4.62872200   -2.83634800
 H                 -1.21970000    6.24424100    1.17628200
 H                  1.22018600    6.24415400    1.17629000

87
[8]C(TPz)7(PP) -- Triplet
 C                  3.48465300    4.53842500    0.68469800
 C                  4.41332900    3.44806000    0.69296700
 C                  4.97255500    3.90058600    2.83236300
 C                  4.06528200    4.98474300    2.83294000
 C                  2.75609500    4.64874700   -0.52598300
 C                  4.43227800    2.69515600   -0.52182500
 H                  5.55911900    3.66771200    3.71611400
 H                  3.95432600    5.59907500    3.72319500
 S                  3.41726200    3.51778300   -1.71291100
 N                  5.14144200    3.12544900    1.76980900
 N                  3.31729400    5.30456400    1.79275800
 C                  3.03784500   -3.43645400    1.86381900
 C                  4.07682100   -2.49864400    1.65705100
 C                  4.15597700   -2.11031800    3.87913100
 C                  3.12425100   -3.03378300    4.08273500
 C                  2.52181600   -4.00461000    0.63590700
 C                  4.37804600   -2.28053400    0.25764200
 H                  4.60431300   -1.58529400    4.71719000
 H                  2.75231800   -3.24003300    5.08172400
 S                  3.59800000   -3.55889900   -0.73079000
 N                  4.63401000   -1.82471500    2.66502800
 N                  2.54843900   -3.69777400    3.07663600
 C                 -4.07682100   -2.49864400    1.65705200
 C                 -3.03784400   -3.43645400    1.86381900
 C                 -3.12425000   -3.03378300    4.08273500
 C                 -4.15597600   -2.11031800    3.87913100
 C                 -4.37804600   -2.28053400    0.25764200
 C                 -2.52181500   -4.00461000    0.63590700
 H                 -2.75231700   -3.24003300    5.08172400
 H                 -4.60431200   -1.58529400    4.71719000
 S                 -3.59799900   -3.55889900   -0.73079000
 N                 -2.54843800   -3.69777400    3.07663600
 N                 -4.63400900   -1.82471600    2.66502900
 C                 -4.41332900    3.44806000    0.69296700
 C                 -3.48465300    4.53842400    0.68469800
 C                 -4.06528200    4.98474200    2.83294000
 C                 -4.97255500    3.90058500    2.83236400
 C                 -4.43227900    2.69515600   -0.52182500
 C                 -2.75609600    4.64874600   -0.52598300
 H                 -3.95432600    5.59907400    3.72319600
 H                 -5.55911900    3.66771100    3.71611400
 S                 -3.41726300    3.51778200   -1.71291100
 N                 -3.31729400    5.30456300    1.79275900
 N                 -5.14144200    3.12544800    1.76980900
 C                 -4.83560300   -0.77477100   -1.67780300
 C                 -4.78639000    0.62454200   -1.89390200
 C                 -4.50392300    0.26086700   -4.10569800
 C                 -4.58176700   -1.12253000   -3.89367700
 C                 -4.88306300   -1.12766600   -0.27573500
 C                 -4.88343900    1.39772400   -0.68768900
 H                 -4.36167000    0.65974500   -5.10586300
 H                 -4.51242600   -1.81681500   -4.72548700
 N                 -4.59479000    1.14547400   -3.11308300
 N                 -4.73074400   -1.65202300   -2.67668000
 S                 -5.27413000    0.33139700    0.69216100
 C                  4.83560200   -0.77477000   -1.67780400
 C                  4.78638900    0.62454300   -1.89390200
 C                  4.50392200    0.26086700   -4.10569900
 C                  4.58176600   -1.12253000   -3.89367700
 C                  4.88306300   -1.12766500   -0.27573500
 C                  4.88343900    1.39772400   -0.68768900
 H                  4.36166900    0.65974600   -5.10586300
 H                  4.51242500   -1.81681500   -4.72548700
 N                  4.59478900    1.14547500   -3.11308300
 N                  4.73074300   -1.65202300   -2.67668000
 S                  5.27413000    0.33139800    0.69216100
 C                  0.70583300   -4.90374000   -0.81626000
 C                 -0.70583200   -4.90374000   -0.81626000
 C                 -0.69968000   -5.39990400   -3.01851200
 C                  0.69968100   -5.39990400   -3.01851200
 C                  1.28130300   -4.54297000    0.46284900
 C                 -1.28130200   -4.54297000    0.46284900
 H                 -1.25580400   -5.61076800   -3.92691300
 H                  1.25580400   -5.61076800   -3.92691300
 N                 -1.41514400   -5.14203100   -1.92072600
 N                  1.41514500   -5.14203100   -1.92072600
 S                  0.00000000   -4.55140100    1.72284100
 C                  0.68970100    4.92088800   -1.90513200
 C                 -0.68970200    4.92088800   -1.90513200
 C                 -1.42134100    5.18434500   -0.72192800
 C                 -0.69179300    5.73502600    0.35708700
 C                  0.69179200    5.73502600    0.35708700
 C                  1.42134100    5.18434500   -0.72192800
 H                  1.20334700    4.60995500   -2.80859800
 H                 -1.20334700    4.60995400   -2.80859800
 H                 -1.22181000    6.05144100    1.24407000
 H                  1.22180900    6.05144100    1.24407000

86
[8]C(TPz)6(PP)2 -- Singlet
 C                 -1.55308600    5.72235000    1.12100200
 C                 -2.81057500    5.19663700    1.10053800
 C                 -2.61931300    4.89328500   -1.30683100
 C                 -1.37779400    5.45310600   -1.27975000
 H                 -3.03961400    4.60133000   -2.26295200
 H                 -0.84834000    5.57194800   -2.21700000
 C                 -3.96609100   -1.94087700   -2.09527600
 C                 -4.50465400   -0.63369800   -2.11474600
 C                 -4.04547900   -0.48743900   -4.32051900
 C                 -3.52499800   -1.78505000   -4.30330500
 C                 -3.92287800   -2.51884900   -0.76620300
 C                 -4.93838800   -0.17000000   -0.81519700
 H                 -4.06929800    0.08898100   -5.24045800
 H                 -3.13983100   -2.24178700   -5.20985100
 S                 -4.93136900   -1.53517800    0.35087400
 N                 -4.53219500    0.10519100   -3.22587000
 N                 -3.46856000   -2.52004700   -3.18757700
 C                  2.77047800   -3.80671100   -1.03462200
 C                  1.46535500   -4.30464100   -1.24592300
 C                  1.86697400   -4.39640400   -3.46505600
 C                  3.16097800   -3.91083600   -3.25517200
 C                  3.03174900   -3.46043400    0.34907500
 C                  0.67979700   -4.39818000   -0.03108000
 H                  1.51740900   -4.63440000   -4.46507900
 H                  3.84211500   -3.76532300   -4.08812700
 S                  1.74347100   -4.15054900    1.39674900
 N                  1.00299200   -4.58977900   -2.46328800
 N                  3.62238100   -3.60046600   -2.03919400
 C                  5.30750400    1.61805700   -0.89937900
 C                  4.87959100    2.95532800   -1.12038800
 C                  5.53652000    2.76252200   -3.28202200
 C                  5.94740900    1.44213900   -3.05750100
 C                  5.06058100    1.13677800    0.44128800
 C                  4.28187600    3.56014700    0.04641300
 H                  5.64932100    3.21505300   -4.26339500
 H                  6.37836100    0.84686700   -3.85669200
 S                  4.58725000    2.51394200    1.46808400
 N                  4.99271800    3.52194700   -2.33313300
 N                  5.82653400    0.85846400   -1.86469000
 C                  3.96618000   -1.94085800    2.09527800
 C                  4.50472300   -0.63367100    2.11475700
 C                  4.04559200   -0.48745200    4.32054100
 C                  3.52513100   -1.78507100    4.30331800
 C                  3.92294000   -2.51880100    0.76619300
 C                  4.93841600   -0.16994700    0.81520300
 H                  4.06942400    0.08895200    5.24048900
 H                  3.13999100   -2.24183000    5.20986500
 N                  4.53227700    0.10520100    3.22589200
 N                  3.46868200   -2.52005200    3.18758100
 S                  4.93143400   -1.53512100   -0.35087100
 C                 -5.30755900    1.61798900    0.89938500
 C                 -4.87967100    2.95526600    1.12040700
 C                 -5.53663900    2.76244000    3.28202900
 C                 -5.94750100    1.44205100    3.05749500
 C                 -5.06060000    1.13672000   -0.44127700
 C                 -4.28194600    3.56009800   -0.04638400
 H                 -5.64946600    3.21496500    4.26340100
 H                 -6.37845900    0.84676900    3.85667500
 N                 -4.99283200    3.52187800    2.33315200
 N                 -5.82659600    0.85838400    1.86468400
 S                 -4.58730000    2.51390100   -1.46806400
 C                 -2.77043900   -3.80682600    1.03458700
 C                 -1.46530900   -4.30473900    1.24588000
 C                 -1.86694100   -4.39658400    3.46500700
 C                 -3.16095300   -3.91103400    3.25513000
 C                 -3.03169900   -3.46050000   -0.34910000
 C                 -0.67974000   -4.39821000    0.03103800
 H                 -1.51737900   -4.63461000    4.46502300
 H                 -3.84209900   -3.76556600    4.08808500
 N                 -1.00294900   -4.58991100    2.46323800
 N                 -3.62235400   -3.60063400    2.03915900
 S                 -1.74342700   -4.15060600   -1.39678500
 C                  1.37770300    5.45312300    1.27978400
 C                  2.61922800    4.89331500    1.30686600
 C                  3.32498000    4.57534200    0.09348700
 C                  2.81048700    5.19666500   -1.10050300
 C                  1.55299300    5.72236500   -1.12097000
 C                  0.70887700    5.72999700    0.03995400
 H                  0.84824600    5.57196000    2.21703300
 H                  3.03953100    4.60136500    2.26298800
 H                  3.39642300    5.14730400   -2.00675300
 H                  1.17012800    6.10105700   -2.06165100
 C                 -3.32506100    4.57530500   -0.09345100
 C                 -0.70897100    5.72998900   -0.03992100
 H                 -1.17022600    6.10105000    2.06168200
 H                 -3.39651000    5.14727300    2.00678700

86
[8]C(TPz)6(PP)2 -- Triplet
 C                 -1.61695300    5.82676200    1.01429400
 C                 -2.88879800    5.28147600    0.97461500
 C                 -2.56225800    4.74155700   -1.34762100
 C                 -1.29336900    5.28400800   -1.29515400
 H                 -2.89617500    4.31271700   -2.28578500
 H                 -0.67829300    5.23223000   -2.18598600
 C                 -4.04108100   -1.98206700   -2.03353000
 C                 -4.59119500   -0.67867600   -2.06555800
 C                 -4.16863200   -0.56684300   -4.28168000
 C                 -3.64079200   -1.86365400   -4.25184100
 C                 -3.96176900   -2.53268100   -0.69770200
 C                 -5.00550400   -0.19619000   -0.77247800
 H                 -4.20911000   -0.00660400   -5.21113400
 H                 -3.26947100   -2.33350800   -5.15744400
 S                 -4.94108500   -1.52698400    0.42315500
 N                 -4.63846300    0.04179300   -3.19135100
 N                 -3.55859700   -2.57671800   -3.12525300
 C                  2.74785300   -3.78372500   -1.09354200
 C                  1.43705900   -4.27968400   -1.27838700
 C                  1.78395600   -4.34531200   -3.50793900
 C                  3.08276500   -3.85792500   -3.32452200
 C                  3.04759700   -3.45887000    0.28521900
 C                  0.67998100   -4.38238300   -0.04782500
 H                  1.41077500   -4.57268900   -4.50189000
 H                  3.74158200   -3.69935000   -4.17292100
 S                  1.77546100   -4.14084600    1.35426500
 N                  0.94591500   -4.55151300   -2.48835600
 N                  3.57357400   -3.56231600   -2.11788600
 C                  5.36389900    1.64594700   -0.90110200
 C                  4.93803000    3.00018400   -1.07529800
 C                  5.55606800    2.86283500   -3.25446600
 C                  5.96999500    1.52832000   -3.07225000
 C                  5.12396500    1.12772300    0.41616600
 C                  4.35948500    3.56541700    0.09552100
 H                  5.65455900    3.33549700   -4.22849500
 H                  6.38598000    0.95745000   -3.89691800
 S                  4.60037900    2.46078000    1.46200700
 N                  5.03274200    3.59876800   -2.28578800
 N                  5.86462800    0.91164900   -1.89902900
 C                  4.04102300   -1.98208600    2.03353200
 C                  4.59115000   -0.67869900    2.06555500
 C                  4.16856400   -0.56684500    4.28167200
 C                  3.64071000   -1.86365000    4.25183700
 C                  3.96172600   -2.53271500    0.69770800
 C                  5.00548400   -0.19622800    0.77247700
 H                  4.20903700   -0.00659900    5.21112100
 H                  3.26937300   -2.33349300    5.15743900
 N                  4.63841400    0.04177700    3.19134200
 N                  3.55851900   -2.57672200    3.12525400
 S                  4.94103900   -1.52702200   -0.42315600
 C                 -5.36386300    1.64599600    0.90110100
 C                 -4.93797500    3.00022800    1.07528900
 C                 -5.55599100    2.86289400    3.25446300
 C                 -5.96993700    1.52838300    3.07225500
 C                 -5.12395200    1.12776500   -0.41616900
 C                 -4.35943500    3.56545100   -0.09553600
 H                 -5.65446600    3.33556000    4.22849300
 H                 -6.38592100    0.95752100    3.89693000
 N                 -5.03266600    3.59881700    2.28577800
 N                 -5.86459000    0.91170700    1.89903500
 S                 -4.60034200    2.46080800   -1.46201600
 C                 -2.74788100   -3.78365400    1.09356100
 C                 -1.43709200   -4.27962500    1.27840900
 C                 -1.78398100   -4.34521100    3.50796400
 C                 -3.08278500   -3.85781100    3.32454400
 C                 -3.04763300   -3.45882600   -0.28520500
 C                 -0.68002100   -4.38236400    0.04784600
 H                 -1.41079900   -4.57257300    4.50191800
 H                 -3.74159700   -3.69921200    4.17294300
 N                 -0.94594600   -4.55143800    2.48838100
 N                 -3.57359500   -3.56221700    2.11790500
 S                 -1.77549400   -4.14080400   -1.35424700
 C                  1.29343000    5.28399900    1.29513000
 C                  2.56231500    4.74153800    1.34759900
 C                  3.34252500    4.58969000    0.17659700
 C                  2.88886000    5.28145200   -0.97463800
 C                  1.61702000    5.82674800   -1.01431700
 C                  0.73417700    5.72407600    0.07895800
 H                  0.67835400    5.23222700    2.18596200
 H                  2.89623000    4.31269700    2.28576400
 H                  3.50318600    5.28319000   -1.86372600
 H                  1.27364900    6.26926400   -1.94359600
 C                 -3.34246800    4.58971700   -0.17661800
 C                 -0.73411200    5.72408100   -0.07898200
 H                 -1.27357800    6.26927500    1.94357200
 H                 -3.50312300    5.28321800    1.86370400


86
[8]C(TPz)6(PP)2-I -- Singlet
 C                  3.45748592   -4.11071343   -1.20998389
 C                  4.37670384   -3.04846789   -1.00106418
 C                  4.97860698   -3.11702227   -3.17582445
 C                  4.08387197   -4.17230966   -3.38662115
 C                  2.69273378   -4.44154182   -0.02256094
 C                  4.37207831   -2.52273400    0.34738264
 H                  5.58601515   -2.72847811   -3.98757706
 H                  3.98740190   -4.62690096   -4.36852012
 S                  3.43386715   -3.62203412    1.39174887
 N                  5.12585637   -2.54199711   -1.98110680
 N                  3.31151979   -4.66817256   -2.41947405
 C                  3.45743194    4.11077005   -1.20991086
 C                  4.37666151    3.04853245   -1.00100650
 C                  4.97857946    3.11713816   -3.17576148
 C                  4.08383334    4.17242026   -3.38654230
 C                  2.69267028    4.44156828   -0.02248580
 C                  4.37203597    2.52277263    0.34742921
 H                  5.58599716    2.72861729   -3.98751832
 H                  3.98736486    4.62702955   -4.36843333
 S                  3.43380206    3.62203729    1.39181184
 N                  5.12582674    2.54209024   -1.98105494
 N                  3.31146898    4.66825299   -2.41939097
 C                 -4.37668850    3.04848959   -1.00108112
 C                 -3.45746740    4.11073830   -1.20996590
 C                 -4.08382911    4.17238692   -3.38660792
 C                 -4.97856729    3.11709424   -3.17584668
 C                 -4.37207936    2.52272606    0.34735353
 C                 -2.69273060    4.44154076   -0.02252655
 H                 -3.98734793    4.62700045   -4.36849578
 H                 -5.58596541    2.72856913   -3.98761516
 S                 -3.43388038    3.62200025    1.39175574
 N                 -3.31148803    4.66822600   -2.41944125
 N                 -5.12583044    2.54204209   -1.98114437
 C                 -4.37664458   -3.04851658   -1.00114515
 C                 -3.45740866   -4.11074941   -1.21004898
 C                 -4.08375979   -4.17235729   -3.38669523
 C                 -4.97851120   -3.11708154   -3.17591494
 C                 -4.37204814   -2.52278215    0.34730115
 C                 -2.69267398   -4.44156775   -0.02261280
 H                 -3.98726749   -4.62694859   -4.36859209
 H                 -5.58591143   -2.72854585   -3.98767760
 S                 -3.43384228   -3.62207010    1.39168378
 N                 -3.31141660   -4.66820854   -2.41953491
 N                 -5.12578758   -2.54205691   -1.98120046
 C                 -4.56466919    0.70639606    2.04250882
 C                 -4.56466178   -0.70649079    2.04249453
 C                 -4.07795207   -0.69911035    4.24738245
 C                 -4.07795842    0.69897594    4.24739621
 C                 -4.77923681    1.27977813    0.73114145
 C                 -4.77922146   -1.27984851    0.73111446
 H                 -3.88284441   -1.25471789    5.15960730
 H                 -3.88285447    1.25456707    5.15963217
 N                 -4.31106470   -1.41586718    3.14333773
 N                 -4.31107846    1.41575235    3.14336631
 S                 -5.31276495   -0.00002646   -0.41151310
 C                  4.56462527    0.70644792    2.04259190
 C                  4.56464009   -0.70643893    2.04257973
 C                  4.07789333   -0.69906378    4.24745971
 C                  4.07787851    0.69902251    4.24747188
 C                  4.77920559    1.27983211    0.73122718
 C                  4.77922887   -1.27979454    0.73120336
 H                  3.88277933   -1.25467344    5.15968191
 H                  3.88275181    1.25461152    5.15970414
 N                  4.31103559   -1.41581796    3.14341975
 N                  4.31100596    1.41580156    3.14344515
 S                  5.31277606    0.00003440   -0.41141520
 C                  0.67670022   -4.98312774    1.29305784
 C                 -0.67666265   -4.98313462    1.29304461
 C                 -1.42550561   -4.99664558    0.05386336
 C                 -0.67921487   -5.40476877   -1.11758478
 C                  0.67930431   -5.40476189   -1.11757208
 C                  1.42556805   -4.99663129    0.05389141
 H                  1.20298975   -4.89415400    2.23679625
 H                 -1.20297017   -4.89416617    2.23677243
 H                 -1.22170834   -5.61483044   -2.02804111
 H                  1.22181788   -5.61481827   -2.02801730
 C                 -0.67928737    5.40478782   -1.11748688
 C                  0.67923181    5.40479417   -1.11747736
 C                  1.42550244    4.99665087    0.05397714
 C                  0.67663884    4.98312245    1.29314568
 C                 -0.67672404    4.98311557    1.29313616
 C                 -1.42557017    4.99663658    0.05395703
 H                  1.20293260    4.89414288    2.23688092
 H                 -1.20302997    4.89413018    2.23686398
 H                 -1.22178560    5.61485901   -2.02793792
 H                  1.22174115    5.61487118   -2.02792046


85
[8]C(TPz)5(PP)3 -- Singlet
 C                 -3.43357200    5.16187000    0.67754500
 C                 -4.35972200    4.17672800    0.88158100
 C                 -4.23932300    3.60818300   -1.47394300
 C                 -3.32246400    4.60189300   -1.66619900
 H                 -4.56794000    3.03134000   -2.33120000
 H                 -2.95478800    4.76623900   -2.67154800
 C                 -2.95749300   -3.26055700   -1.59505400
 C                 -3.95057600   -2.25546300   -1.59296000
 C                 -3.90409600   -2.21863100   -3.85043900
 C                 -2.93201100   -3.22272100   -3.85193500
 C                 -2.50825800   -3.62071900   -0.26386900
 C                 -4.33879800   -1.83198500   -0.26627500
 H                 -4.27807100   -1.80636900   -4.78282900
 H                 -2.53626900   -3.61314800   -4.78448500
 S                 -3.64071300   -2.94385800    0.95909400
 N                 -4.41743000   -1.71783600   -2.72212600
 N                 -2.43957700   -3.74499200   -2.72282000
 C                  3.95060500   -2.25553500   -1.59289000
 C                  2.95750900   -3.26061500   -1.59499000
 C                  2.93208000   -3.22281900   -3.85187200
 C                  3.90417800   -2.21874100   -3.85037100
 C                  4.33879900   -1.83203700   -0.26620400
 C                  2.50824000   -3.62075000   -0.26380900
 H                  2.53635500   -3.61325700   -4.78442400
 H                  4.27818200   -1.80650100   -4.78275900
 S                  3.64067300   -2.94387900    0.95917100
 N                  2.43961300   -3.74506400   -2.72275900
 N                  4.41749200   -1.71793300   -2.72205400
 C                  4.35977600    4.17667900    0.88155600
 C                  3.43363700    5.16183400    0.67753200
 C                  3.32250300    4.60186700   -1.66621600
 C                  4.23935000    3.60814400   -1.47397100
 H                  2.95481600    4.76621900   -2.67156000
 H                  4.56794900    3.03129900   -2.33123300
 C                  5.14906900   -0.10658200    1.36420700
 C                  5.27631900    1.31042900    1.41234600
 C                  5.50532800    1.16691800    3.66432300
 C                  5.37057500   -0.22731300    3.60775900
 C                  4.90821900   -0.62890400    0.03934600
 C                  5.12609400    1.93642800    0.12461900
 H                  5.66066400    1.66556600    4.61728200
 H                  5.41248000   -0.83021900    4.50966800
 N                  5.44804900    1.94478500    2.58645800
 N                  5.18216700   -0.87176600    2.45569000
 S                  5.14848200    0.67887900   -1.14512800
 C                 -5.14910000   -0.10657700    1.36416200
 C                 -5.27633400    1.31043500    1.41234400
 C                 -5.50542300    1.16683800    3.66431300
 C                 -5.37067000   -0.22739000    3.60770400
 C                 -4.90821900   -0.62885800    0.03929300
 C                 -5.12607600    1.93647300    0.12463600
 H                 -5.66078400    1.66545200    4.61728500
 H                 -5.41260300   -0.83032900    4.50959100
 N                 -5.44810600    1.94474300    2.58647700
 N                 -5.18223200   -0.87180100    2.45561700
 S                 -5.14846800    0.67896000   -1.14514600
 C                 -0.70690400   -4.23134600    1.36017700
 C                  0.70683600   -4.23135200    1.36019600
 C                  0.69839800   -4.27518000    3.61656000
 C                 -0.69853000   -4.27517100    3.61654000
 C                 -1.27976800   -4.12665300    0.03132600
 C                  1.27973700   -4.12666800    0.03136000
 H                  1.25462800   -4.29950700    4.54867600
 H                 -1.25478700   -4.29949100    4.54864100
 N                  1.41662600   -4.24293400    2.48783400
 N                 -1.41672700   -4.24291600    2.48779500
 S                 -0.00000100   -4.39870400   -1.20258600
 C                 -0.68509500    6.21436500    0.51211400
 C                  0.68516300    6.21435800    0.51211400
 C                  1.43511800    5.88461700   -0.65602000
 C                  0.68464600    5.88925200   -1.87117000
 C                 -0.68458300    5.88925500   -1.87116900
 C                 -1.43505400    5.88462700   -0.65601900
 H                 -1.19190800    6.35386600    1.45884600
 H                  1.19197600    6.35385300    1.45884600
 H                  1.19628300    5.81523000   -2.82326800
 H                 -1.19622100    5.81523700   -2.82326700
 C                 -4.66558900    3.23237400   -0.15613000
 C                 -2.74871500    5.31535600   -0.56791400
 H                 -3.16853000    5.79119300    1.51888500
 H                 -4.79251200    4.03288600    1.86092600
 C                  2.74877300    5.31533400   -0.56792300
 C                  4.66562400    3.23232900   -0.15616200
 H                  3.16860800    5.79115500    1.51887600
 H                  4.79256800    4.03282000    1.86089900

85
[8]C(TPz)5(PP)3 -- Triplet
 C                 -3.59471200    5.21794100    0.57545100
 C                 -4.53947000    4.21781600    0.72085800
 C                 -4.10436800    3.50783400   -1.53898000
 C                 -3.16006000    4.50718200   -1.67038400
 H                 -4.26522100    2.84303600   -2.37988900
 H                 -2.60360300    4.56824000   -2.59885300
 C                 -2.96318100   -3.30130100   -1.53666100
 C                 -3.96941400   -2.30823800   -1.57337000
 C                 -3.89990000   -2.33518400   -3.83100900
 C                 -2.91649000   -3.33091500   -3.79371000
 C                 -2.51815100   -3.61294700   -0.19491200
 C                 -4.37818600   -1.85305500   -0.26815200
 H                 -4.26695900   -1.95381100   -4.77925800
 H                 -2.50844000   -3.74414900   -4.71105400
 S                 -3.65938000   -2.90057300    0.99528300
 N                 -4.42871200   -1.80786000   -2.72504200
 N                 -2.42954500   -3.81245800   -2.64667400
 C                  3.96940500   -2.30824600   -1.57337200
 C                  2.96317000   -3.30130700   -1.53666200
 C                  2.91647800   -3.33092000   -3.79371200
 C                  3.89989000   -2.33519100   -3.83101100
 C                  4.37817900   -1.85306500   -0.26815500
 C                  2.51814100   -3.61295300   -0.19491400
 H                  2.50842600   -3.74415300   -4.71105600
 H                  4.26694900   -1.95381800   -4.77926000
 S                  3.65937200   -2.90058200    0.99528100
 N                  2.42953200   -3.81246300   -2.64667600
 N                  4.42870300   -1.80786800   -2.72504500
 C                  4.53948100    4.21780400    0.72086100
 C                  3.59472500    5.21793200    0.57545500
 C                  3.16007600    4.50717800   -1.67038300
 C                  4.10438100    3.50782800   -1.53897900
 H                  2.60362000    4.56824000   -2.59885300
 H                  4.26523500    2.84303100   -2.37989000
 C                  5.25005300   -0.08906200    1.29675500
 C                  5.39825600    1.33270600    1.29938200
 C                  5.66598200    1.25102800    3.55136000
 C                  5.51370100   -0.14835000    3.53783900
 C                  4.96895200   -0.64178100    0.00059300
 C                  5.22459200    1.92074800    0.01191900
 H                  5.84352200    1.77134700    4.48915000
 H                  5.56607300   -0.72318300    4.45748600
 N                  5.59784000    1.99879500    2.45915000
 N                  5.29383600   -0.82248800    2.41221700
 S                  5.15639700    0.63944100   -1.21421900
 C                 -5.25005200   -0.08904800    1.29675700
 C                 -5.39825100    1.33272000    1.29938300
 C                 -5.66597500    1.25104400    3.55136100
 C                 -5.51369800   -0.14833400    3.53784100
 C                 -4.96895500   -0.64176900    0.00059500
 C                 -5.22458600    1.92076000    0.01191900
 H                 -5.84351200    1.77136500    4.48915100
 H                 -5.56607100   -0.72316600    4.45748900
 N                 -5.59783100    1.99881100    2.45915100
 N                 -5.29383600   -0.82247400    2.41222000
 S                 -5.15639800    0.63945200   -1.21421800
 C                 -0.70751600   -4.14662500    1.45181900
 C                  0.70750500   -4.14662700    1.45181800
 C                  0.69958600   -4.09895900    3.70842400
 C                 -0.69959500   -4.09895800    3.70842500
 C                 -1.28186800   -4.09591800    0.12334700
 C                  1.28185600   -4.09592100    0.12334600
 H                  1.25501800   -4.08504500    4.64128600
 H                 -1.25502700   -4.08504300    4.64128700
 N                  1.41663200   -4.11232200    2.58110600
 N                 -1.41664200   -4.11231900    2.58110700
 S                 -0.00000600   -4.39326200   -1.09791000
 C                 -0.69264300    5.80345000    0.66001500
 C                  0.69265800    5.80344900    0.66001500
 C                  1.42250400    5.88430800   -0.53840600
 C                  0.69401100    6.20723600   -1.69966800
 C                 -0.69399200    6.20723700   -1.69966800
 C                 -1.42248700    5.88431100   -0.53840700
 H                 -1.20408100    5.57458500    1.58771600
 H                  1.20409500    5.57458200    1.58771700
 H                  1.21918200    6.38540300   -2.63249300
 H                 -1.21916200    6.38540500   -2.63249400
 C                 -4.71397100    3.23647100   -0.28902800
 C                 -2.78188200    5.30485300   -0.57261700
 H                 -3.42402700    5.89496100    1.40610900
 H                 -5.07093200    4.11167500    1.65555700
 C                  2.78189700    5.30484800   -0.57261500
 C                  4.71398100    3.23646000   -0.28902700
 H                  3.42404200    5.89495100    1.40611300
 H                  5.07094200    4.11166100    1.65556000


85
[8]C(TPz)5(PP)3-I -- Singlet
 C                  3.85459482    4.52248953    0.48674041
 C                  4.86927737    3.53187237    0.31722536
 C                  5.82652145    4.20143029    2.25959850
 C                  4.82822592    5.17295632    2.42666187
 C                  2.86507411    4.53396474   -0.56453581
 C                  4.69737467    2.71624406   -0.86155665
 H                  6.62233259    4.09350776    2.99133792
 H                  4.83454800    5.83158303    3.29061570
 S                  3.40798827    3.43495144   -1.85215583
 N                  5.85119381    3.37555976    1.21912278
 N                  3.83936986    5.33534389    1.55390253
 C                  3.85441754   -4.52261812    0.48674358
 C                  4.86913555   -3.53203694    0.31723065
 C                  5.82635634   -4.20163455    2.25960114
 C                  4.82802483   -5.17312407    2.42666346
 C                  2.86489789   -4.53405629   -0.56453317
 C                  4.69726355   -2.71640229   -0.86155083
 H                  6.62217119   -4.09374272    2.99134109
 H                  4.83432363   -5.83175289    3.29061570
 S                  3.40784857   -3.43505780   -1.85214895
 N                  5.85105781   -3.37576349    1.21912754
 N                  3.83916348   -5.33547406    1.55390359
 C                 -4.05984468   -3.06963022    1.21263295
 C                 -3.12907164   -4.14213756    1.27572093
 C                 -3.45179409   -4.23561884    3.51658814
 C                 -4.35727404   -3.17142699    3.44796761
 C                 -4.23743021   -2.52160156   -0.11615441
 C                 -2.52628372   -4.44281608   -0.00812022
 H                 -3.22560786   -4.70725283    4.46874259
 H                 -4.84377209   -2.79249586    4.34152943
 S                 -3.45205392   -3.60515019   -1.29549311
 N                 -2.82295742   -4.72077701    2.44496135
 N                 -4.66245956   -2.57473413    2.29322189
 C                 -4.05972085    3.06976516    1.21264036
 C                 -3.12890813    4.14223811    1.27572887
 C                 -3.45162422    4.23572573    3.51659714
 C                 -4.35714334    3.17156828    3.44797502
 C                 -4.23732967    2.52174708   -0.11614859
 C                 -2.52611121    4.44289757   -0.00811176
 H                 -3.22541894    4.70734967    4.46875211
 H                 -4.84365461    2.79265356    4.34153684
 S                 -3.45191263    3.60526766   -1.29548517
 N                 -2.82277115    4.72086326    2.44497034
 N                 -4.66235319    2.57488971    2.29322824
 C                 -4.67459465   -0.70568908   -1.75926829
 C                 -4.67456661    0.70585630   -1.75926617
 C                 -4.51617221    0.69854889   -4.01180121
 C                 -4.51619973   -0.69838167   -4.01180279
 C                 -4.69728366   -1.27877587   -0.42933367
 C                 -4.69723233    1.27894045   -0.42933050
 H                 -4.45703666    1.25467185   -4.94243348
 H                 -4.45708640   -1.25450463   -4.94243666
 N                 -4.58505998    1.41565127   -2.88439860
 N                 -4.58511607   -1.41548458   -2.88440231
 S                 -5.06777017    0.00008837    0.77968658
 C                  5.95334301   -0.68133423   -0.17024849
 C                  5.95337052    0.68112573   -0.17025008
 C                  4.68099823    0.67802952   -2.25218472
 C                  4.68097071   -0.67819145   -2.25218261
 H                  4.24737345    1.20158426   -3.09736122
 H                  4.24732530   -1.20173031   -3.09735805
 C                  0.69602895    4.84903793   -1.69469490
 C                 -0.65184265    4.84194325   -1.55887468
 C                 -1.27035984    4.97978705   -0.25878302
 C                 -0.41540732    5.50282002    0.78331251
 C                  0.93674004    5.54521347    0.63502434
 C                  1.56716319    5.03431400   -0.55912392
 H                  1.12688666    4.65952950   -2.67237421
 H                 -1.26583855    4.64162109   -2.42910402
 H                 -0.86398717    5.77979774    1.72648470
 H                  1.56393626    5.86405334    1.45521415
 C                 -0.41561634   -5.50281049    0.78330563
 C                  0.93652943   -5.54524733    0.63502011
 C                  1.56697162   -5.03436533   -0.55912551
 C                  0.69584639   -4.84905910   -1.69469808
 C                 -0.65202522   -4.84192103   -1.55888050
 C                 -1.27054928   -4.97974736   -0.25879043
 H                  1.12671203   -4.65956284   -2.67237580
 H                 -1.26601318   -4.64157770   -2.42911037
 H                 -0.86420730   -5.77977552    1.72647623
 H                  1.56371348   -5.86410944    1.45521045
 C                  5.16191186   -1.42753236   -1.11739004
 C                  5.16197007    1.42735350   -1.11739322
 H                  6.47272148   -1.22182053    0.60786061
 H                  6.47277122    1.22159351    0.60785797

84
[8]C(TPz)4(PP)4 -- Singlet
 C                  5.06212400    3.59424300   -0.41855200
 C                  5.52546700    2.30141300   -0.43002600
 C                  4.68335900    2.00330300    1.81909300
 C                  4.23589800    3.30127000    1.82150600
 H                  4.52211500    1.40047500    2.70571300
 H                  3.72010200    3.66124400    2.70392400
 C                  0.94641400   -3.99057800    1.66392800
 C                  2.20688400   -3.38036400    1.85643400
 C                  1.79277000   -3.25222700    4.07249100
 C                  0.56052000   -3.87834900    3.88448100
 C                  0.62722800   -4.18840300    0.25915500
 C                  2.94312100   -3.17420700    0.62740300
 H                  2.11896900   -2.95408300    5.06430600
 H                 -0.09191800   -4.08867100    4.72616900
 S                  2.12072000   -4.00890200   -0.73400400
 N                  2.62876900   -2.98842000    3.05952600
 N                  0.11614000   -4.24206500    2.67198000
 C                 -5.29401800   -0.71690200    0.79772900
 C                 -4.62320700   -1.97402900    0.79335500
 C                 -5.19476200   -2.31835400    2.95027600
 C                 -5.86443000   -1.08590100    2.96320200
 C                 -5.15969400   -0.00086400   -0.43729300
 C                 -3.96089000   -2.27957000   -0.45235900
 H                 -5.16792400   -2.95015400    3.83263600
 H                 -6.37371100   -0.74863100    3.86220900
 S                 -4.44286900   -1.07218600   -1.66877300
 N                 -4.56136600   -2.76455300    1.86429200
 N                 -5.91296800   -0.27451100    1.91157100
 C                 -2.58999500    5.75370900   -1.54109900
 C                 -1.34766900    6.31966800   -1.35401600
 C                 -1.56500000    6.02040800    1.01334200
 C                 -2.81295100    5.46361100    0.82889200
 H                 -1.18021800    6.07003400    2.02463000
 H                 -3.34165200    5.10242400    1.70266400
 C                 -5.52503000    2.30247500    0.43016000
 C                 -5.06142400    3.59521100    0.41865300
 C                 -4.23527000    3.30201900   -1.82140000
 C                 -4.68300500    2.00414700   -1.81895600
 H                 -3.71941100    3.66186800   -2.70383200
 H                 -4.52189800    1.40126600   -2.70556700
 C                  4.62279900   -1.97478600   -0.79337000
 C                  5.29384200   -0.71778500   -0.79765000
 C                  5.86414600   -1.08668100   -2.96316000
 C                  5.19427000   -2.31902300   -2.95032600
 C                  3.96044300   -2.28031300    0.45233000
 C                  5.15965800   -0.00181500    0.43741600
 H                  6.37347200   -0.74942200   -3.86214600
 H                  5.16731200   -2.95074300   -3.83274100
 N                  5.91284200   -0.27539000   -1.91146100
 N                  4.56080700   -2.76520800   -1.86437400
 S                  4.44258500   -1.07306500    1.66881800
 C                 -0.94713100   -3.99025100   -1.66406400
 C                 -2.20749100   -3.37979500   -1.85652900
 C                 -1.79334200   -3.25155700   -4.07257400
 C                 -0.56120500   -3.87791500   -3.88460700
 C                 -0.62798900   -4.18825500   -0.25930700
 C                 -2.94370500   -3.17361000   -0.62748800
 H                 -2.11948100   -2.95327100   -5.06436600
 H                  0.09120100   -4.08828400   -4.72630800
 N                 -2.62929800   -2.98767800   -3.05959200
 N                 -0.11689700   -4.24180400   -2.67213200
 S                 -2.12144100   -4.00852000    0.73387100
 C                  2.81401900    5.46306900   -0.82884500
 C                  1.56617200    6.02009300   -1.01331300
 C                  0.72663300    6.33527700    0.07996100
 C                  1.34889200    6.31945700    1.35403700
 C                  2.59111200    5.75327100    1.54113700
 C                  3.30840600    5.17179800    0.46480800
 H                  3.34265400    5.10175700   -1.70260600
 H                  1.18140100    6.06976100   -2.02460400
 H                  0.81569700    6.69144500    2.22154900
 H                  2.99211500    5.69914800    2.54730800
 C                  5.20233700    1.40111900    0.63322400
 C                  4.27342800    4.09996800    0.64831500
 H                  5.25778200    4.21907800   -1.28320400
 H                  6.05168600    1.92230500   -1.29382900
 C                 -0.72540500    6.33540800   -0.07994200
 C                 -3.30739600    5.17239800   -0.46475300
 H                 -0.81440800    6.69153600   -2.22153900
 H                 -2.99101200    5.69963700   -2.54726700
 C                 -4.27262800    4.10075100   -0.64822700
 C                 -5.20209000    1.40208800   -0.63307200
 H                 -6.05133500    1.92350500    1.29396800
 H                 -5.25695800    4.22010900    1.28328800

84
[8]C(TPz)4(PP)4 -- Triplet
 C                  5.14112700    3.59240900   -0.41958600
 C                  5.61113100    2.29155600   -0.40075900
 C                  4.66440800    2.00239700    1.79586100
 C                  4.20044500    3.30311100    1.76549900
 H                  4.44418200    1.40047600    2.67031200
 H                  3.61323800    3.66032500    2.60416900
 C                  0.94651500   -3.94789000    1.66288300
 C                  2.22011700   -3.36381400    1.86460400
 C                  1.79603800   -3.22951300    4.07901000
 C                  0.54679000   -3.82807900    3.88136400
 C                  0.62948400   -4.14463800    0.26332100
 C                  2.96594600   -3.16725200    0.64581100
 H                  2.12121500   -2.94056700    5.07400800
 H                 -0.11545700   -4.02213300    4.71952300
 S                  2.12032400   -3.95749300   -0.72104100
 N                  2.64098300   -2.98357700    3.07463900
 N                  0.10421300   -4.17948400    2.66979800
 C                 -5.36812600   -0.73635700    0.76016300
 C                 -4.67902700   -1.98764300    0.76178400
 C                 -5.26021700   -2.33683100    2.91526800
 C                 -5.94729200   -1.10887800    2.92293100
 C                 -5.23455600   -0.01956900   -0.46566800
 C                 -4.00331200   -2.28274200   -0.47233900
 H                 -5.23257400   -2.96576300    3.79989100
 H                 -6.46510900   -0.77868400    3.81987200
 S                 -4.47019400   -1.06751500   -1.67946800
 N                 -4.61467100   -2.77588500    1.83772600
 N                 -5.99960600   -0.30043400    1.87354700
 C                 -2.70336700    5.88308000   -1.41157900
 C                 -1.44382400    6.44330900   -1.24673500
 C                 -1.46068300    5.80458900    1.05999400
 C                 -2.72108100    5.25076800    0.89796000
 H                 -0.97110800    5.69345900    2.02088400
 H                 -3.16575800    4.73110000    1.73895400
 C                 -5.61063100    2.29261800    0.40077000
 C                 -5.14038200    3.59338400    0.41955800
 C                 -4.19979600    3.30385900   -1.76553900
 C                 -4.66401000    2.00323400   -1.79586500
 H                 -3.61253600    3.66094400   -2.60422800
 H                 -4.44391500    1.40125200   -2.67030800
 C                  4.67871100   -1.98853900   -0.76169900
 C                  5.36806900   -0.73739600   -0.76008600
 C                  5.94724500   -1.11010100   -2.92282000
 C                  5.25991700   -2.33791200   -2.91514800
 C                  4.00286900   -2.28344800    0.47239900
 C                  5.23459300   -0.02054500    0.46572000
 H                  6.46516900   -0.78004200   -3.81974900
 H                  5.23218100   -2.96686600   -3.79975300
 N                  5.99968500   -0.30163700   -1.87345800
 N                  4.61423700   -2.77680100   -1.83761900
 S                  4.47000500   -1.06831800    1.67952600
 C                 -0.94738300   -3.94789100   -1.66288700
 C                 -2.22088200   -3.36358800   -1.86459300
 C                 -1.79685300   -3.22946700   -4.07901800
 C                 -0.54771300   -3.82826300   -3.88138800
 C                 -0.63033900   -4.14458800   -0.26332100
 C                 -2.96661200   -3.16680300   -0.64577600
 H                 -2.12201200   -2.94051000   -5.07401900
 H                  0.11446600   -4.02248700   -4.71956100
 N                 -2.64171800   -2.98332500   -3.07463000
 N                 -0.10516100   -4.17969700   -2.66982100
 S                 -2.12114900   -3.95726400    0.72104400
 C                  2.72212900    5.25023000   -0.89806200
 C                  1.46183500    5.80428100   -1.06011900
 C                  0.74087700    6.30556800    0.03563700
 C                  1.44508700    6.44307900    1.24658900
 C                  2.70452300    5.88261600    1.41145700
 C                  3.32222200    5.16503800    0.36984700
 H                  3.16671100    4.73045100   -1.73903800
 H                  0.97224300    5.69321100   -2.02100700
 H                  0.96663100    6.92115900    2.09534900
 H                  3.18186700    5.93541500    2.38477800
 C                  5.25634200    1.40935600    0.65319300
 C                  4.31118400    4.09190600    0.60332000
 H                  5.35305500    4.20988300   -1.28656600
 H                  6.16105800    1.90561900   -1.24686800
 C                 -0.73963500    6.30570500   -0.03578100
 C                 -3.32119600    5.16565100   -0.36994300
 H                 -0.96528200    6.92127300   -2.09551300
 H                 -3.18070600    5.93593800   -2.38489900
 C                 -4.31036500    4.09270100   -0.60337500
 C                 -5.25603500    1.41033000   -0.65317400
 H                 -6.16061300    1.90680300    1.24689900
 H                 -5.35217300    4.21091600    1.28653100


84
[8]C(TPz)4(PP)4-I -- Singlet
 C                 -0.89366290    6.00053133    1.29665995
 C                 -2.21479412    5.66591298    1.45985927
 C                 -2.44270123    5.39801011   -0.91680223
 C                 -1.11744666    5.72672179   -1.08006135
 H                 -3.01528689    5.14030767   -1.79966621
 H                 -0.71463112    5.71772260   -2.08522083
 C                 -5.75906140   -1.69761173   -0.62600663
 C                 -6.17602820   -0.32523763   -0.63413744
 C                 -7.24029784   -0.67777181   -2.60446543
 C                 -6.83646416   -2.02876715   -2.59099733
 C                 -4.94186726   -2.04834882    0.50027518
 C                 -5.70783281    0.43053014    0.48033472
 H                 -7.84331754   -0.29371454   -3.42323969
 H                 -7.12607970   -2.69892621   -3.39568596
 S                 -4.88987719   -0.66274106    1.59703842
 N                 -6.91523484    0.17580274   -1.64806804
 N                 -6.09511488   -2.53991427   -1.61926227
 C                  1.91076009   -4.39478742   -0.73279936
 C                  0.56685202   -4.85511024   -0.78058883
 C                  0.88423084   -5.41620587   -2.95391450
 C                  2.20128105   -4.95273445   -2.90066922
 C                  2.29074322   -3.82251980    0.54469961
 C                 -0.15037736   -4.63385277    0.45799709
 H                  0.48557675   -5.84125745   -3.87080881
 H                  2.84834258   -5.00124571   -3.77090914
 S                  1.01861646   -4.18744201    1.74414122
 N                  0.05358978   -5.36359878   -1.91004940
 N                  2.72323079   -4.42920140   -1.78588167
 C                  4.97369886    0.83362033   -1.39468051
 C                  4.67704527    2.20261246   -1.65108435
 C                  4.95825906    1.79894864   -3.86502702
 C                  5.24885304    0.45515646   -3.60267522
 C                  4.86397078    0.46661686    0.00148381
 C                  4.35118268    2.94501374   -0.46163465
 H                  4.96445996    2.17337594   -4.88512359
 H                  5.48181909   -0.23479859   -4.40767712
 S                  4.71869099    1.95278100    0.97835454
 N                  4.66047356    2.67814436   -2.90915933
 N                  5.24789311   -0.03968141   -2.36091689
 C                  3.54647925   -2.26400231    2.02368493
 C                  4.27991468   -1.06733252    1.87285777
 C                  4.07168767   -0.67195033    4.08628820
 C                  3.34638886   -1.85315438    4.23485471
 C                  3.31006190   -2.95235449    0.76868340
 C                  4.62584420   -0.78040626    0.49410232
 H                  4.28267963   -0.03715618    4.94141005
 H                  2.97757190   -2.16160916    5.20820694
 N                  4.53810767   -0.25812102    2.89909068
 N                  3.06518778   -2.65940567    3.20046241
 S                  4.32719455   -2.22964548   -0.53151304
 C                 -5.66698403    2.72165014   -0.48831154
 C                 -4.97763594    3.90978007   -0.51743322
 C                 -4.27493301    3.58355340    1.76211261
 C                 -4.93706551    2.38360589    1.79301445
 H                 -3.74188218    3.89566797    2.65204058
 H                 -4.92670845    1.80755836    2.71258216
 C                  1.95190150    5.30202054    1.04867479
 C                  3.09231393    4.55660929    0.93145197
 C                  3.55568746    4.09884134   -0.34477379
 C                  2.96298301    4.73923577   -1.48298273
 C                  1.81306127    5.47235846   -1.35116415
 C                  1.17154339    5.65734348   -0.09074279
 H                  1.58732801    5.51821749    2.04530288
 H                  3.59209962    4.22777802    1.83568677
 H                  3.37772039    4.54905158   -2.46248611
 H                  1.35205793    5.86258064   -2.25117929
 C                 -2.47517155   -4.62134249   -0.43457888
 C                 -3.68420133   -3.99005837   -0.41322922
 C                 -4.03932160   -3.10944340    0.66642678
 C                 -3.23417577   -3.21621338    1.85294483
 C                 -2.04162245   -3.86611183    1.84532203
 C                 -1.52005847   -4.45050396    0.63333838
 H                 -3.55529481   -2.72079975    2.76365570
 H                 -1.44041095   -3.86780731    2.74703371
 H                 -2.17890108   -5.18857076   -1.30507175
 H                 -4.34758587   -4.06103321   -1.26355144
 C                 -5.52759927    1.83158671    0.61906277
 C                 -4.13798511    4.32151172    0.55443964
 H                 -6.23371646    2.39939919   -1.35052543
 H                 -5.03247140    4.51323263   -1.41676254
 H                 -2.64067755    5.70444237    2.45623124
 H                 -0.32453647    6.29048712    2.17204083
 C                 -3.00520236    5.20187004    0.37191053
 C                 -0.24710249    5.89079479    0.03192368

84
[8]C(TPz)4(PP)4-II -- Singlet
 C                 -1.31806146    5.09823702    1.38811871
 C                 -2.55956738    4.57329425    1.57961314
 C                 -2.83287738    4.39574735   -0.83463212
 C                 -1.59911650    4.94021835   -1.01424810
 H                 -3.43343852    4.16292206   -1.70683582
 H                 -1.25870153    5.11310743   -2.02755321
 C                 -4.58794399   -2.31640091   -1.87319274
 C                 -5.06951699   -0.99845269   -1.64654189
 C                 -5.19693440   -0.64034733   -3.87279269
 C                 -4.73840179   -1.94139892   -4.10437336
 C                 -4.25155978   -3.01282886   -0.65022813
 C                 -5.14887241   -0.63467720   -0.24971292
 H                 -5.43631302    0.02343461   -4.69794619
 H                 -4.62216060   -2.31294644   -5.11865162
 S                 -4.90515930   -2.09361464    0.74521227
 N                 -5.35808105   -0.15610888   -2.63888153
 N                 -4.41818076   -2.78187051   -3.11957979
 C                  2.55955627   -4.57329743    1.57962055
 C                  1.31805247   -5.09824284    1.38811553
 C                  1.59912179   -4.94021041   -1.01424863
 C                  2.83288214   -4.39574100   -0.83462153
 H                  1.25871529   -5.11309368   -2.02755639
 H                  3.43344910   -4.16291094   -1.70681994
 C                  5.06951910    0.99844317   -1.64654401
 C                  4.58794664    2.31639033   -1.87320491
 C                  4.73842507    1.94137299   -4.10438394
 C                  5.19695239    0.64032140   -3.87279163
 C                  5.14886817    0.63467667   -0.24971239
 C                  4.25155713    3.01282569   -0.65024507
 H                  4.62219235    2.31291416   -5.11866538
 H                  5.43633631   -0.02346637   -4.69793878
 S                  4.90515718    2.09362152    0.74520169
 N                  4.41819716    2.78185093   -3.11959778
 N                  5.35808951    0.15609194   -2.63887570
 C                  4.58798209   -2.31635540    1.87320861
 C                  5.06954027   -0.99840348    1.64654559
 C                  5.19698256   -0.64028119    3.87279269
 C                  4.73847111   -1.94133754    4.10438712
 C                  4.25159311   -3.01279394    0.65024877
 C                  5.14887717   -0.63463592    0.24971345
 H                  5.43636435    0.02350923    4.69793825
 H                  4.62224844   -2.31288029    5.11866909
 N                  5.35810750   -0.15604961    2.63887570
 N                  4.41824638   -2.78181865    3.11960254
 S                  4.90518099   -2.09358395   -0.74519904
 C                 -5.06954715    0.99841353    1.64653501
 C                 -4.58798792    2.31636598    1.87319168
 C                 -4.73847111    1.94135976    4.10437177
 C                 -5.19698626    0.64030288    3.87278423
 C                 -5.14888352    0.63463804    0.24970499
 C                 -4.25159841    3.01279817    0.65023025
 H                 -4.62224579    2.31290728    5.11865109
 H                 -5.43636753   -0.02348277    4.69793401
 N                 -4.41824743    2.78183558    3.11958191
 N                 -5.35811385    0.15606495    2.63887041
 S                 -4.90518258    2.09358078   -0.74521545
 C                 -2.55951658   -4.57330483   -1.57961155
 C                 -1.31800696   -5.09823914   -1.38811871
 C                 -1.59906517   -4.94023475    1.01424863
 C                 -2.83283028   -4.39577222    0.83463476
 H                 -1.25865020   -5.11312437    2.02755321
 H                 -3.43339407   -4.16295592    1.70683899
 C                  1.59907099    4.94022681    1.01424916
 C                  2.83283557    4.39576587    0.83462365
 C                  3.30144266    4.01531600   -0.47484080
 C                  2.55950600    4.57330907   -1.57961896
 C                  1.31799849    5.09824496   -1.38811553
 C                  0.70235421    5.15505108   -0.08979662
 H                  1.25866396    5.11311273    2.02755639
 H                  3.43340465    4.16294428    1.70682312
 H                  2.96405248    4.47951134   -2.57680268
 H                  0.76385836    5.42936969   -2.25836181
 C                 -3.30149188    4.01529536    0.47482916
 C                 -0.70240818    5.15504632    0.08980297
 H                 -0.76393192    5.42936810    2.25836922
 H                 -2.96412127    4.47949441    2.57679369
 C                 -3.30144637   -4.01531865   -0.47482598
 C                 -0.70235474   -5.15505108   -0.08980297
 H                 -2.96407047   -4.47950076   -2.57679210
 H                 -0.76387318   -5.42936016   -2.25837080
 C                  3.30148764   -4.01529272    0.47484397
 C                  0.70240713   -5.15504632    0.08979662
 H                  2.96410275   -4.47950288    2.57680427
 H                  0.76391604   -5.42937763    2.25836022

84
[8]C(TPz)4(PP)4-III -- Singlet
 C                 -6.09251345   -0.53201311    0.42379213
 C                 -6.04631469    0.91874272    0.42372916
 C                 -7.52628110    0.95743405    2.13173393
 C                 -7.57167022   -0.47643680    2.13200275
 C                 -5.23912729   -1.11942155   -0.51325748
 C                 -5.15707942    1.45062248   -0.51316911
 H                 -8.12866685    1.51256162    2.84748902
 H                 -8.20799793   -0.99207822    2.84792294
 S                 -4.41346050    0.14060081   -1.37434952
 N                 -6.78279130    1.65136481    1.30852622
 N                 -6.87380873   -1.21630544    1.30885537
 C                  0.91874272    6.04624060    0.42381012
 C                 -0.53201311    6.09244095    0.42387415
 C                 -0.47643362    7.57157286    2.13210700
 C                  0.95743669    7.52618109    2.13183764
 C                  1.45062301    5.15703761   -0.51311778
 C                 -1.11942367    5.23908496   -0.51320192
 H                 -0.99207346    8.20789950    2.84802878
 H                  1.51256638    8.12856419    2.84759380
 S                  0.14059763    4.41339435   -1.37427279
 N                 -1.21630332    6.87372512    1.30894903
 N                  1.65136640    6.78270399    1.30861724
 C                  6.04629987   -0.91873426    0.42373868
 C                  6.09250604    0.53202105    0.42379319
 C                  7.57166493    0.47644791    2.13200222
 C                  7.52626946   -0.95742293    2.13174133
 C                  5.15707042   -1.45061666   -0.51316329
 C                  5.23912729    1.11942843   -0.51326436
 H                  8.20800110    0.99209039    2.84791342
 H                  8.12865891   -1.51254945    2.84749431
 S                  4.41343721   -0.14059499   -1.37433205
 N                  6.87380556    1.21631444    1.30885113
 N                  6.78277543   -1.65135476    1.30853839
 C                  0.53201946   -6.09245630    0.42386516
 C                 -0.91873637   -6.04625277    0.42380800
 C                 -0.95742399   -7.52618744    2.13184082
 C                  0.47644632   -7.57158026    2.13210435
 C                  1.11942632   -5.23909554   -0.51320933
 C                 -1.45061825   -5.15704237   -0.51311196
 H                 -1.51255051   -8.12855996    2.84760755
 H                  0.99208934   -8.20789686    2.84803301
 S                 -0.14059763   -4.41343139   -1.37430136
 N                 -1.65135687   -6.78271193    1.30862094
 N                  1.21631285   -6.87373676    1.30894003
 C                  4.29327164   -3.56208045    0.49463997
 C                  3.28152337   -4.51147894    0.49456324
 C                  2.87936401   -4.08010106   -1.83884490
 C                  3.88842036   -3.13323944   -1.83878034
 H                  2.35336341   -4.29408446   -2.76382451
 H                  4.13544241   -2.62185578   -2.76371973
 C                 -3.28152708    4.51147894    0.49456324
 C                 -4.29327588    3.56208151    0.49463785
 C                 -3.88842406    3.13324315   -1.83878246
 C                 -2.87936613    4.08010264   -1.83884490
 H                 -4.13544665    2.62186054   -2.76372238
 H                 -2.35336394    4.29408499   -2.76382345
 C                 -4.08010317   -2.87937142   -1.83885337
 C                 -3.13323521   -3.88842194   -1.83876288
 C                 -2.76375042   -4.53001073   -0.64147078
 C                 -3.56209315   -4.29323407    0.49466166
 C                 -4.51150064   -3.28149480    0.49455794
 C                 -4.69699367   -2.46979722   -0.64162636
 H                 -4.29408234   -2.35338934   -2.76384409
 H                 -2.62184255   -4.13545829   -2.76369327
 H                 -3.35156739   -4.83378599    1.40890902
 H                 -5.03776371   -3.03693342    1.40868042
 C                  4.51152339    3.28151649    0.49453254
 C                  3.56211590    4.29325577    0.49463573
 C                  2.76376101    4.53002078   -0.64148983
 C                  3.13323732    3.88842247   -1.83878034
 C                  4.08010635    2.87937301   -1.83887030
 C                  4.69700584    2.46980781   -0.64164488
 H                  2.62183355    4.13544770   -2.76370756
 H                  4.29407493    2.35338087   -2.76385785
 H                  5.03779175    3.03696146    1.40865396
 H                  3.35159544    4.83381192    1.40888151
 C                 -2.46980622    4.69697620   -0.64160360
 C                 -4.53003772    2.76375148   -0.64150570
 H                 -3.03697681    5.03772772    1.40869630
 H                 -4.83384472    3.35154993    1.40887357
 C                  4.53003348   -2.76374831   -0.64150253
 C                  2.46980463   -4.69697620   -0.64160466
 H                  3.03697363   -5.03773037    1.40869524
 H                  4.83383943   -3.35154940    1.40887622

83
[8]C(TPz)3(PP)5 -- Singlet
 C                 -3.99728700    5.14150000    0.63497900
 C                 -5.09982400    4.29578300    0.58424400
 C                 -4.37833100    3.48514500   -1.54420200
 C                 -3.28469800    4.33371600   -1.49913800
 H                 -4.45268100    2.80376100   -2.38285200
 H                 -2.55800600    4.27473200   -2.30116700
 C                 -4.19809700   -3.49282100    1.30884200
 C                 -5.07545000   -2.42131700    1.32979700
 C                 -5.91311900   -3.06084200   -0.81448900
 C                 -5.02630500   -4.13175400   -0.84072700
 H                 -6.58784900   -2.92396100   -1.65315000
 H                 -5.02929700   -4.79629300   -1.69903300
 C                  3.28271600   -3.50270200   -1.01515200
 C                  2.27131200   -4.48713500   -1.32105100
 C                  3.05084900   -4.59412200   -3.44335300
 C                  4.04250800   -3.60794400   -3.13930000
 C                  3.20281300   -2.99052800    0.28889600
 C                  1.40230100   -4.73967900   -0.25405000
 H                  3.00132000   -5.01346400   -4.44576400
 H                  4.73426800   -3.27916100   -3.91087400
 S                  1.91947100   -3.82054000    1.13577400
 N                  2.17264100   -5.02409700   -2.57093900
 N                  4.15772800   -3.06010000   -1.95336900
 C                  4.10204700    2.80058200   -0.62031000
 C                  3.34371200    4.01107000   -0.83875000
 C                  4.36044000    4.24721900   -2.85038900
 C                  5.09113900    3.03603800   -2.63694800
 C                  3.79394500    2.14565300    0.58002200
 C                  2.42441400    4.28651100    0.18462700
 H                  4.50769900    4.80800800   -3.77066400
 H                  5.78072500    2.67740700   -3.39710200
 S                  2.61930600    3.09825500    1.44980200
 N                  3.49786800    4.72776500   -1.98899200
 N                  4.96469000    2.31526800   -1.54904600
 C                  3.54181100   -1.24508200    2.08726200
 C                  3.70078200    0.17894400    2.16932800
 C                  3.10522600    0.11653500    4.34943500
 C                  2.94797000   -1.30163700    4.26809100
 C                  3.72127400   -1.75769000    0.79264800
 C                  4.01299800    0.77991100    0.94065300
 H                  2.91843200    0.62879200    5.28998400
 H                  2.64199900   -1.86405300    5.14668800
 N                  3.46088700    0.85319900    3.32338200
 N                  3.14700300   -1.97662200    3.16043000
 S                  4.23813400   -0.46462400   -0.27623000
 C                 -6.39981100   -0.12556500   -1.22209500
 C                 -6.26407300    1.24450700   -1.39689100
 C                 -6.23969800    1.54528700    0.96956100
 C                 -6.41598600    0.17980100    1.14384800
 H                 -6.13576100    2.16436600    1.85365800
 H                 -6.49179100   -0.20566500    2.15465000
 C                 -1.02103100    5.31459500    1.13845300
 C                  0.34172300    5.11517400    1.28446500
 C                  1.19344600    5.07162700    0.16167300
 C                  0.65792900    5.53643200   -1.05857100
 C                 -0.70557100    5.75087200   -1.19245600
 C                 -1.59550600    5.50809600   -0.13036400
 H                 -1.65959700    5.17830200    2.00445700
 H                  0.72530600    4.86940700    2.26973700
 H                  1.30426600    5.61629300   -1.92213700
 H                 -1.09614200    6.01521600   -2.16981400
 C                 -0.77132000   -5.07603100   -1.38972200
 C                 -2.14861400   -4.96179100   -1.27197600
 C                 -2.78539400   -5.02342500   -0.02034000
 C                 -2.00569600   -5.46402900    1.06502100
 C                 -0.62749200   -5.56959700    0.95831000
 C                  0.03043300   -5.24284700   -0.24427800
 H                 -2.47424700   -5.64138300    2.02750900
 H                 -0.04572700   -5.82180600    1.83971800
 H                 -0.29823100   -4.89785300   -2.34648900
 H                 -2.71568300   -4.66561000   -2.14787500
 C                 -6.34756200   -0.70836300    0.05597600
 C                 -6.02716000    2.09840000   -0.30517200
 H                 -6.41369200   -0.75481300   -2.10502700
 H                 -6.22701200    1.63419100   -2.40820300
 H                 -5.80698800    4.31375400    1.40702900
 H                 -3.87223400    5.79083200    1.49584400
 C                 -5.25616000    3.35873400   -0.45460400
 C                 -3.00156700    5.10069800   -0.35746700
 C                 -4.06971400   -4.30975100    0.17430300
 C                 -5.87930300   -2.10801200    0.22106400
 H                 -3.49364600   -3.59336300    2.12658700
 H                 -5.01382500   -1.73598000    2.16626400

83
[8]C(TPz)3(PP)5 -- Triplet
 C                 -4.42400300    4.67630200    0.74260600
 C                 -5.47388600    3.77062200    0.66731800
 C                 -4.75924600    3.12455200   -1.51904700
 C                 -3.72006400    4.03728800   -1.45181200
 H                 -4.81485200    2.49201800   -2.39622000
 H                 -3.01503800    4.07334200   -2.27440700
 C                 -3.91303900   -3.79550900    1.32286400
 C                 -4.91237300   -2.83795700    1.32864600
 C                 -5.60797900   -3.54492400   -0.84576100
 C                 -4.60028500   -4.50117200   -0.85609400
 H                 -6.27203000   -3.47986900   -1.70138800
 H                 -4.50571700   -5.15358100   -1.71816700
 C                  3.57895300   -3.07041600   -1.06726700
 C                  2.62214600   -4.08752400   -1.36985900
 C                  3.27825000   -3.99694900   -3.53824400
 C                  4.22398700   -3.00305100   -3.22867000
 C                  3.54153300   -2.63155500    0.30449400
 C                  1.85783000   -4.50081700   -0.24284100
 H                  3.17962900   -4.35696300   -4.55915400
 H                  4.86527100   -2.58537200   -3.99874100
 S                  2.48377500   -3.72537300    1.22558000
 N                  2.46977800   -4.53758100   -2.63551500
 N                  4.37032100   -2.52589100   -1.99285700
 C                  3.76987400    3.01184000   -0.73558500
 C                  2.88873800    4.11571000   -0.94807700
 C                  3.67431600    4.26844600   -3.07172600
 C                  4.53564200    3.18068800   -2.85210200
 C                  3.64273000    2.40913000    0.56707300
 C                  2.06212100    4.40580800    0.18003800
 H                  3.66103900    4.76894300   -4.03648800
 H                  5.19425600    2.82280100   -3.63743700
 S                  2.59904500    3.43976900    1.57247400
 N                  2.84422400    4.73631500   -2.14692500
 N                  4.57934100    2.53950500   -1.68401200
 C                  3.67102100   -0.91037800    2.10700600
 C                  3.68524200    0.50222000    2.17786600
 C                  3.02475500    0.39281600    4.33511000
 C                  3.01240700   -1.00295300    4.26580200
 C                  3.96440300   -1.41907700    0.78701800
 C                  4.00483300    1.13575900    0.91924300
 H                  2.76138900    0.90574500    5.25510900
 H                  2.73989700   -1.59960800    5.13105000
 N                  3.34810300    1.16045700    3.28832200
 N                  3.32136600   -1.66902100    3.14767800
 S                  4.58057300   -0.09398000   -0.25487000
 C                 -6.40680000   -0.68009500   -1.24500400
 C                 -6.39540000    0.69774600   -1.40522100
 C                 -6.47327800    0.97504900    0.96235800
 C                 -6.52325900   -0.40168400    1.12130200
 H                 -6.46264200    1.58984900    1.85503400
 H                 -6.59512700   -0.80290700    2.12621400
 C                 -1.46233000    4.99897300    1.20374800
 C                 -0.09020300    4.89866100    1.32315300
 C                  0.75552700    5.01096000    0.19068400
 C                  0.15564900    5.50795700   -0.99643800
 C                 -1.21984100    5.60288200   -1.10408200
 C                 -2.07204200    5.22854200   -0.04572300
 H                 -2.07549500    4.75459400    2.06415400
 H                  0.32105900    4.60763200    2.28329500
 H                  0.77996700    5.71246300   -1.85445700
 H                 -1.64815700    5.89915900   -2.05619900
 C                 -0.28505300   -5.06771600   -1.36097200
 C                 -1.66425500   -5.08144900   -1.24109200
 C                 -2.29702600   -5.13729200    0.01543800
 C                 -1.47364600   -5.43298700    1.12240600
 C                 -0.09718900   -5.39735500    1.01833900
 C                  0.53553000   -5.07613900   -0.20796600
 H                 -1.92143200   -5.61501000    2.09352900
 H                  0.50027400   -5.54546800    1.91233200
 H                  0.16919800   -4.91750700   -2.33053300
 H                 -2.25584000   -4.90308700   -2.13232800
 C                 -6.33089500   -1.26796400    0.02997600
 C                 -6.26672300    1.55949700   -0.30053700
 H                 -6.33478700   -1.29832100   -2.13283200
 H                 -6.36495700    1.09640600   -2.41289600
 H                 -6.15987800    3.70336200    1.50487100
 H                 -4.31774800    5.28507300    1.63492300
 C                 -5.59534700    2.87786100   -0.41596900
 C                 -3.45075600    4.74999500   -0.27138000
 C                 -3.65334000   -4.57536000    0.18315000
 C                 -5.71549200   -2.60635500    0.19874000
 H                 -3.22773400   -3.82067900    2.16190800
 H                 -4.95715200   -2.16189800    2.17359400



82
[8]C(TPz)2(PP)6 -- Singlet
 C                  2.00195700   -4.49093400    1.81389200
 C                  3.30812300   -4.02426200    1.79805200
 C                  3.70748200   -5.20619800   -0.24458500
 C                  2.40144400   -5.68076400   -0.22357700
 H                  4.36466500   -5.49969000   -1.05728800
 H                  2.07108000   -6.34349300   -1.01684000
 C                  5.33164900    2.74016500    0.83460700
 C                  5.88876400    1.48372400    1.02642000
 C                  6.53563400    1.41751400   -1.27656800
 C                  5.97039100    2.67212900   -1.47125000
 H                  7.01453900    0.92006600   -2.11395200
 H                  6.01395500    3.12585000   -2.45652700
 C                 -1.72632800    4.54878200    1.05002900
 C                 -0.47165600    5.07971600    0.79576300
 C                 -0.90957600    5.03218500   -1.55610700
 C                 -2.16248300    4.48920900   -1.31119600
 H                 -0.61960900    5.23797600   -2.58110100
 H                 -2.81870800    4.27621900   -2.14977700
 C                 -4.67779500   -1.33067500   -1.39089100
 C                 -4.15398000   -2.67856800   -1.43648400
 C                 -4.75791200   -2.81699200   -3.61301500
 C                 -5.25673600   -1.47262400   -3.56843500
 C                 -4.50347800   -0.70414500   -0.15708500
 C                 -3.54933200   -3.08279100   -0.24129100
 H                 -4.82316200   -3.38211200   -4.54020300
 H                 -5.68740500   -1.02906300   -4.46332600
 S                 -3.72464800   -1.81088400    0.93440500
 N                 -4.20899700   -3.41324300   -2.58580500
 N                 -5.21607900   -0.73209000   -2.49078800
 C                 -4.15400600    2.67855100    1.43647800
 C                 -4.67781200    1.33065400    1.39088400
 C                 -5.25676900    1.47260400    3.56842400
 C                 -4.75795200    2.81697600    3.61300400
 C                 -3.54935200    3.08277500    0.24128900
 C                 -4.50348100    0.70412300    0.15708100
 H                 -5.68744100    1.02904300    4.46331300
 H                 -4.82321100    3.38209700    4.54019100
 N                 -5.21610000    0.73206800    2.49077800
 N                 -4.20903300    3.41322800    2.58579700
 S                 -3.72464600    1.81086400   -0.93440500
 C                  5.88877200   -1.48369700   -1.02642000
 C                  5.33166500   -2.74014100   -0.83460600
 C                  5.97040700   -2.67210000    1.47125000
 C                  6.53564300   -1.41748200    1.27656800
 H                  6.01397500   -3.12582100    2.45652700
 H                  7.01454600   -0.92003200    2.11395100
 C                 -0.90954700   -5.03217700    1.55611500
 C                 -2.16245400   -4.48920600    1.31120200
 C                 -2.54998600   -4.12164400    0.00812100
 C                 -1.72630800   -4.54880600   -1.05002400
 C                 -0.47163400   -5.07973400   -0.79575600
 C                  0.01646700   -5.22509700    0.51432500
 H                 -0.61957800   -5.23795900    2.58110900
 H                 -2.81867800   -4.27621100    2.14978300
 H                 -2.02552400   -4.34687000   -2.06964000
 H                  0.18971900   -5.24815900   -1.63820200
 C                  2.00193000    4.49093900   -1.81388600
 C                  3.30809700    4.02427300   -1.79804800
 C                  4.15556800    4.27521400   -0.70803200
 C                  3.70745600    5.20621700    0.24458600
 C                  2.40141500    5.68077700    0.22358000
 C                  1.48133100    5.23747400   -0.74442600
 H                  4.36463900    5.49971200    1.05728800
 H                  2.07104900    6.34350500    1.01684200
 H                  1.34056100    4.13346100   -2.59487300
 H                  3.61662900    3.32186500   -2.56463900
 C                  6.39564400   -0.74068100    0.05144700
 C                  5.25047200   -3.30864300    0.44560700
 H                  5.77453400   -1.01422900   -1.99703300
 H                  4.80521100   -3.20531700   -1.66098300
 H                  3.61665300   -3.32185500    2.56464600
 H                  1.34059000   -4.13346000    2.59488200
 C                  4.15559300   -4.27519500    0.70803400
 C                  1.48135900   -5.23746800    0.74443200
 C                  6.39563900    0.74071100   -0.05144700
 C                  5.25045300    3.30866700   -0.44560600
 H                  4.80519300    3.20533800    1.66098400
 H                  5.77452800    1.01425500    1.99703300
 C                 -2.55000900    4.12163200   -0.00811900
 C                  0.01643900    5.22509600   -0.51431800
 H                  0.18970100    5.24813200    1.63820800
 H                 -2.02554000    4.34683200    2.06964400

82
[8]C(TPz)2(PP)6 -- Triplet
 C                  1.92311400   -4.42679800    1.77650300
 C                  3.23656600   -3.98402600    1.76699600
 C                  3.61978900   -5.15704700   -0.28434100
 C                  2.30646000   -5.60688300   -0.27081600
 H                  4.27431700   -5.45893700   -1.09602700
 H                  1.97047700   -6.26139300   -1.06802900
 C                  5.30046000    2.72829800    0.85419100
 C                  5.87268600    1.47783900    1.03782200
 C                  6.49805400    1.42309000   -1.27150500
 C                  5.91645300    2.67071700   -1.45842800
 H                  6.97555200    0.93363700   -2.11429500
 H                  5.94650300    3.12702700   -2.44296300
 C                 -1.82652900    4.56283800    1.12579100
 C                 -0.57620400    5.07893500    0.84510900
 C                 -0.99130200    4.86264000   -1.50521500
 C                 -2.23389700    4.32430600   -1.23895300
 H                 -0.69833000    5.00789900   -2.53934200
 H                 -2.87054200    4.05038500   -2.07341100
 C                 -4.47738700   -1.14477500   -1.54861300
 C                 -3.97016800   -2.47297200   -1.64681500
 C                 -4.10158900   -2.30014900   -3.90617200
 C                 -4.59120900   -0.99433700   -3.79826000
 C                 -4.56054400   -0.65522500   -0.19102100
 C                 -3.64747600   -3.04995600   -0.37384800
 H                 -3.96478200   -2.75612400   -4.88302800
 H                 -4.83688900   -0.41348500   -4.68170400
 S                 -4.27835400   -2.00967200    0.93426400
 N                 -3.77370800   -3.04495900   -2.85024900
 N                 -4.77164900   -0.40145500   -2.61169700
 C                 -3.97016700    2.47297400    1.64681500
 C                 -4.47738600    1.14477700    1.54861300
 C                 -4.59121000    0.99433900    3.79826000
 C                 -4.10158800    2.30015100    3.90617200
 C                 -3.64747400    3.04995700    0.37384800
 C                 -4.56054300    0.65522800    0.19102100
 H                 -4.83689000    0.41348800    4.68170400
 H                 -3.96478100    2.75612600    4.88302800
 N                 -4.77165000    0.40145800    2.61169600
 N                 -3.77370600    3.04496000    2.85024800
 S                 -4.27835100    2.00967400   -0.93426400
 C                  5.87268500   -1.47784200   -1.03782200
 C                  5.30045800   -2.72830100   -0.85419100
 C                  5.91645100   -2.67072000    1.45842900
 C                  6.49805300   -1.42309300    1.27150500
 H                  5.94650000   -3.12703000    2.44296300
 H                  6.97555100   -0.93364100    2.11429500
 C                 -0.99130500   -4.86263900    1.50521600
 C                 -2.23390000   -4.32430400    1.23895300
 C                 -2.63977200   -4.03124000   -0.09077800
 C                 -1.82653300   -4.56283800   -1.12579100
 C                 -0.57620800   -5.07893500   -0.84510800
 C                 -0.07047800   -5.13420100    0.46938500
 H                 -0.69833300   -5.00789800    2.53934200
 H                 -2.87054500   -4.05038200    2.07341100
 H                 -2.14225600   -4.44876800   -2.15270000
 H                  0.06824700   -5.32641800   -1.68092500
 C                  1.92311700    4.42679700   -1.77650200
 C                  3.23656900    3.98402400   -1.76699600
 C                  4.08305800    4.24133600   -0.67684200
 C                  3.61979300    5.15704500    0.28434100
 C                  2.30646300    5.60688300    0.27081600
 C                  1.38884000    5.15481900   -0.69857800
 H                  4.27432100    5.45893500    1.09602700
 H                  1.97048100    6.26139200    1.06802900
 H                  1.27028700    4.06564600   -2.56239400
 H                  3.55612300    3.29497800   -2.54104400
 C                  6.37336000   -0.74060000    0.04734800
 C                  5.19642900   -3.29575000    0.42516800
 H                  5.77238200   -1.00617000   -2.00877700
 H                  4.77775600   -3.18582300   -1.68711200
 H                  3.55612100   -3.29498000    2.54104400
 H                  1.27028500   -4.06564600    2.56239500
 C                  4.08305500   -4.24133800    0.67684200
 C                  1.38883700   -5.15481900    0.69857800
 C                  6.37336000    0.74059700   -0.04734700
 C                  5.19643100    3.29574700   -0.42516800
 H                  4.77775900    3.18582100    1.68711200
 H                  5.77238200    1.00616700    2.00877700
 C                 -2.63976900    4.03124200    0.09077800
 C                 -0.07047500    5.13420100   -0.46938500
 H                  0.06825100    5.32641700    1.68092500
 H                 -2.14225300    4.44876800    2.15270100


81
[8]C(TPz)(PP)7 -- Singlet
 C                 -0.07172700   -4.70214800   -1.61051600
 C                 -1.44552700   -4.75994400   -1.43387200
 C                 -1.12924400   -5.76471700    0.71442300
 C                  0.24811300   -5.72052300    0.52943100
 H                 -1.52728400   -6.18612000    1.63233600
 H                  0.89115800   -6.12355500    1.30474200
 C                 -5.94431400    0.69345800   -0.77710500
 C                 -5.94432000   -0.69342400   -0.77710500
 C                 -6.34025600   -0.69510700    1.58215900
 C                 -6.34025000    0.69514500    1.58215800
 H                 -6.50660900   -1.22214700    2.51639200
 H                 -6.50659800    1.22218600    2.51639200
 C                 -0.07169000    4.70216100   -1.61051600
 C                 -1.44548900    4.75996200   -1.43387200
 C                 -1.12920200    5.76471700    0.71443000
 C                  0.24815600    5.72051800    0.52943800
 H                 -1.52723900    6.18611700    1.63234600
 H                  0.89120100    6.12354100    1.30475400
 C                  5.71080300    0.72542500    0.58218000
 C                  5.71079500   -0.72546200    0.58218100
 C                  7.07775300   -0.71798200    2.38152900
 C                  7.07776000    0.71793000    2.38152900
 C                  4.89220700    1.28410400   -0.39866100
 C                  4.89219300   -1.28413200   -0.39866100
 H                  7.65103300   -1.25288200    3.13578400
 H                  7.65104600    1.25282400    3.13578400
 S                  4.16491100   -0.00001100   -1.31299100
 N                  6.41043800   -1.43569900    1.51569400
 N                  6.41045300    1.43565500    1.51569500
 C                  2.81357700    4.18324700    0.61914400
 C                  3.83739200    3.24933900    0.66822500
 C                  3.81705900    3.12021900   -1.72967100
 C                  2.80941600    4.07405400   -1.77137800
 H                  4.20557500    2.71345700   -2.65828900
 H                  2.44561200    4.40424900   -2.73816600
 C                 -4.54788600   -3.09812700    1.50481500
 C                 -3.54408800   -4.04351700    1.34281100
 C                 -4.38104100   -4.55807300   -0.84091800
 C                 -5.39093100   -3.61834000   -0.67463000
 H                 -4.33018800   -5.12473100   -1.76548500
 H                 -6.11327400   -3.47341300   -1.47166100
 C                  2.80938700   -4.07406900   -1.77137800
 C                  3.81703500   -3.12024100   -1.72967000
 C                  4.27430200   -2.60844900   -0.50375600
 C                  3.83735800   -3.24935400    0.66822700
 C                  2.81353700   -4.18325600    0.61914500
 C                  2.19523200   -4.53723400   -0.59369600
 H                  2.44558300   -4.40426800   -2.73816500
 H                  4.20555700   -2.71348300   -2.65828600
 H                  4.21844100   -2.91858500    1.62633100
 H                  2.40264000   -4.53665800    1.55794400
 C                 -3.54405500    4.04353200    1.34281100
 C                 -4.54786000    3.09815000    1.50481400
 C                 -5.42055700    2.77818400    0.45284900
 C                 -5.39090100    3.61836900   -0.67463000
 C                 -4.38100400    4.55809600   -0.84091700
 C                 -3.36532100    4.70569100    0.11897800
 H                 -6.11324400    3.47344800   -1.47166200
 H                 -4.33014700    5.12475500   -1.76548400
 H                 -2.79234600    4.14268300    2.11862300
 H                 -4.54290800    2.48950700    2.40228900
 C                 -5.42058000   -2.77815500    0.45285000
 C                 -3.36535800   -4.70567500    0.11897600
 H                 -4.54292900   -2.48948400    2.40229000
 H                 -2.79237900   -4.14267300    2.11862200
 H                 -2.08514200   -4.31756300   -2.18978500
 H                  0.30523500   -4.21495000   -2.50192500
 C                 -2.00522300   -5.19089800   -0.22145500
 C                  0.81498700   -5.08387200   -0.59024700
 C                 -6.02144000   -1.42094500    0.42082600
 C                 -6.02142800    1.42097900    0.42082500
 H                 -5.71489200    1.20717300   -1.70392400
 H                 -5.71490300   -1.20714200   -1.70392400
 C                  0.81502700    5.08387100   -0.59024400
 C                 -2.00518400    5.19091000   -0.22145200
 H                 -2.08510700    4.31759000   -2.18978800
 H                  0.30526800    4.21497000   -2.50193100
 C                  2.19526800    4.53722500   -0.59369600
 C                  4.27432800    2.60842800   -0.50375800
 H                  4.21847900    2.91857000    1.62632800
 H                  2.40268700    4.53665500    1.55794300

81
[8]C(TPz)(PP)7 -- Triplet
 C                 -0.08903400   -4.52739700   -1.66179800
 C                 -1.45730300   -4.61513100   -1.46631600
 C                 -1.09022900   -5.58027000    0.69222100
 C                  0.28110300   -5.50358000    0.49071400
 H                 -1.46581200   -6.00238300    1.61911400
 H                  0.93759200   -5.88460000    1.26479300
 C                 -6.07153200    0.69331200   -0.76812100
 C                 -6.07153200   -0.69331200   -0.76812100
 C                 -6.43284000   -0.69486300    1.59658800
 C                 -6.43284000    0.69486300    1.59658800
 H                 -6.58603100   -1.22165900    2.53316900
 H                 -6.58603100    1.22165900    2.53316900
 C                 -0.08903400    4.52739700   -1.66179800
 C                 -1.45730300    4.61513100   -1.46631600
 C                 -1.09022900    5.58027000    0.69222100
 C                  0.28110300    5.50357900    0.49071400
 H                 -1.46581200    6.00238300    1.61911400
 H                  0.93759200    5.88460000    1.26479300
 C                  5.65847500    0.71611300    0.80384800
 C                  5.65847500   -0.71611300    0.80384800
 C                  6.49448300   -0.69328800    2.91103500
 C                  6.49448300    0.69328800    2.91103500
 C                  5.11449300    1.28424300   -0.41098100
 C                  5.11449300   -1.28424300   -0.41098100
 H                  6.84114900   -1.25167000    3.77542700
 H                  6.84114900    1.25167000    3.77542700
 S                  4.99956200    0.00000000   -1.65416400
 N                  6.05800300   -1.41913300    1.86305800
 N                  6.05800300    1.41913300    1.86305800
 C                  2.94130300    4.14731400    0.50463400
 C                  4.00920600    3.27610700    0.57160100
 C                  3.78583000    2.86179200   -1.79791600
 C                  2.74501800    3.76175800   -1.85422100
 H                  4.11528900    2.38576200   -2.71519000
 H                  2.30265400    3.97444900   -2.82039500
 C                 -4.60323500   -3.05887600    1.50788900
 C                 -3.56647600   -3.96567400    1.33661700
 C                 -4.39125700   -4.49466800   -0.84887200
 C                 -5.43460500   -3.59518600   -0.67247500
 H                 -4.32454300   -5.05467000   -1.77642300
 H                 -6.16520500   -3.47273100   -1.46568100
 C                  2.74501800   -3.76175800   -1.85422100
 C                  3.78583000   -2.86179200   -1.79791600
 C                  4.37842200   -2.49269700   -0.55786500
 C                  4.00920600   -3.27610700    0.57160100
 C                  2.94130300   -4.14731400    0.50463400
 C                  2.20122600   -4.34036400   -0.68329100
 H                  2.30265400   -3.97445000   -2.82039500
 H                  4.11528900   -2.38576200   -2.71519000
 H                  4.50827100   -3.10302000    1.51455200
 H                  2.61282700   -4.61071800    1.42746800
 C                 -3.56647600    3.96567400    1.33661700
 C                 -4.60323500    3.05887600    1.50788900
 C                 -5.48894900    2.76173400    0.45965700
 C                 -5.43460500    3.59518600   -0.67247500
 C                 -4.39125700    4.49466800   -0.84887200
 C                 -3.36606600    4.60992100    0.10626700
 H                 -6.16520500    3.47273100   -1.46568100
 H                 -4.32454300    5.05467000   -1.77642300
 H                 -2.81018300    4.04240100    2.11040300
 H                 -4.61632000    2.45647000    2.40933800
 C                 -5.48894900   -2.76173400    0.45965700
 C                 -3.36606600   -4.60992100    0.10626700
 H                 -4.61632000   -2.45647000    2.40933800
 H                 -2.81018300   -4.04240100    2.11040300
 H                 -2.11662900   -4.20476600   -2.22327400
 H                  0.25936800   -4.05642400   -2.57252700
 C                 -1.99346900   -5.04499900   -0.24187000
 C                  0.82438200   -4.87208100   -0.64769100
 C                 -6.12222700   -1.41993400    0.43198500
 C                 -6.12222700    1.41993400    0.43198500
 H                 -5.85527000    1.20576900   -1.69869700
 H                 -5.85527000   -1.20576900   -1.69869700
 C                  0.82438200    4.87208100   -0.64769100
 C                 -1.99346900    5.04499900   -0.24187000
 H                 -2.11662900    4.20476600   -2.22327400
 H                  0.25936800    4.05642400   -2.57252700
 C                  2.20122600    4.34036400   -0.68329100
 C                  4.37842200    2.49269700   -0.55786600
 H                  4.50827100    3.10302000    1.51455200
 H                  2.61282800    4.61071800    1.42746800


80
[8]C(PP)8 -- Singlet
 C                 -4.63509600    3.65218700    1.03191500
 C                 -3.65218700    4.63509600    1.03191500
 C                 -2.78661000    4.79543600   -0.06404200
 C                 -4.79543600    2.78661000   -0.06404200
 C                 -0.69379700    5.08462300    1.23258300
 C                 -1.42045400    5.36131600    0.06404200
 C                  3.65218700    4.63509600    1.03191500
 C                  0.69379700    5.08462300    1.23258300
 C                  1.42045400    5.36131600    0.06404200
 C                  4.63509600    3.65218700    1.03191500
 C                  4.79543600    2.78661000   -0.06404200
 C                  2.78661000    4.79543600   -0.06404200
 C                  5.08462300    0.69379700    1.23258300
 C                  5.36131600    1.42045400    0.06404200
 C                  4.63509600   -3.65218700    1.03191500
 C                  5.08462300   -0.69379700    1.23258300
 C                  5.36131600   -1.42045400    0.06404200
 C                  3.65218700   -4.63509600    1.03191500
 C                  2.78661000   -4.79543600   -0.06404200
 C                  4.79543600   -2.78661000   -0.06404200
 C                  0.69379700   -5.08462300    1.23258300
 C                  1.42045400   -5.36131600    0.06404200
 C                 -3.65218700   -4.63509600    1.03191500
 C                 -0.69379700   -5.08462300    1.23258300
 C                 -1.42045400   -5.36131600    0.06404200
 C                 -4.63509600   -3.65218700    1.03191500
 C                 -4.79543600   -2.78661000   -0.06404200
 C                 -2.78661000   -4.79543600   -0.06404200
 C                 -5.08462300   -0.69379700    1.23258300
 C                 -5.36131600   -1.42045400    0.06404200
 C                 -5.08462300    0.69379700    1.23258300
 C                 -5.36131600    1.42045400    0.06404200
 C                 -4.08595900    3.10478300   -1.23258300
 C                 -3.10478300    4.08595900   -1.23258300
 C                 -0.69502200    5.85999400   -1.03191500
 C                  3.10478300    4.08595900   -1.23258300
 C                  0.69502200    5.85999400   -1.03191500
 C                  4.08595900    3.10478300   -1.23258300
 C                  5.85999400    0.69502200   -1.03191500
 C                  4.08595900   -3.10478300   -1.23258300
 C                  5.85999400   -0.69502200   -1.03191500
 C                  3.10478300   -4.08595900   -1.23258300
 C                  0.69502200   -5.85999400   -1.03191500
 C                 -3.10478300   -4.08595900   -1.23258300
 C                 -0.69502200   -5.85999400   -1.03191500
 C                 -4.08595900   -3.10478300   -1.23258300
 C                 -5.85999400   -0.69502200   -1.03191500
 C                 -5.85999400    0.69502200   -1.03191500
 H                 -3.50165700    5.23190400    1.92605900
 H                 -1.21063400    4.70826800    2.10855000
 H                  3.50165700    5.23190400    1.92605900
 H                  1.21063400    4.70826800    2.10855000
 H                  5.23190400    3.50165700    1.92605900
 H                  4.70826800    1.21063400    2.10855000
 H                  5.23190400   -3.50165700    1.92605900
 H                  4.70826800   -1.21063400    2.10855000
 H                  3.50165700   -5.23190400    1.92605900
 H                  1.21063400   -4.70826800    2.10855000
 H                 -3.50165700   -5.23190400    1.92605900
 H                 -1.21063400   -4.70826800    2.10855000
 H                 -5.23190400   -3.50165700    1.92605900
 H                 -4.70826800   -1.21063400    2.10855000
 H                 -4.70826800    1.21063400    2.10855000
 H                 -4.18529600    2.47320100   -2.10855000
 H                 -1.22346900    6.17556100   -1.92605900
 H                  2.47320100    4.18529600   -2.10855000
 H                  1.22346900    6.17556100   -1.92605900
 H                  4.18529600    2.47320100   -2.10855000
 H                  6.17556100    1.22346900   -1.92605900
 H                  4.18529600   -2.47320100   -2.10855000
 H                  6.17556100   -1.22346900   -1.92605900
 H                  2.47320100   -4.18529600   -2.10855000
 H                  1.22346900   -6.17556100   -1.92605900
 H                 -2.47320100   -4.18529600   -2.10855000
 H                 -1.22346900   -6.17556100   -1.92605900
 H                 -4.18529600   -2.47320100   -2.10855000
 H                 -6.17556100   -1.22346900   -1.92605900
 H                 -6.17556100    1.22346900   -1.92605900
 H                 -5.23190400    3.50165700    1.92605900
 H                 -2.47320100    4.18529600   -2.10855000

80
[8]C(PP)8 -- Triplet
 C                 -4.50198000    3.52974300    1.13757500
 C                 -3.52974300    4.50198000    1.13757500
 C                 -2.77292200    4.80017900   -0.02963000
 C                 -4.80017900    2.77292200   -0.02963000
 C                 -0.68823600    5.32387500    1.23753100
 C                 -1.43348700    5.35499100    0.02963000
 C                  3.52974300    4.50198000    1.13757500
 C                  0.68823600    5.32387500    1.23753100
 C                  1.43348700    5.35499100    0.02963000
 C                  4.50198000    3.52974300    1.13757500
 C                  4.80017900    2.77292200   -0.02963000
 C                  2.77292200    4.80017900   -0.02963000
 C                  5.32387500    0.68823600    1.23753100
 C                  5.35499100    1.43348700    0.02963000
 C                  4.50198000   -3.52974300    1.13757500
 C                  5.32387500   -0.68823600    1.23753100
 C                  5.35499100   -1.43348700    0.02963000
 C                  3.52974300   -4.50198000    1.13757500
 C                  2.77292200   -4.80017900   -0.02963000
 C                  4.80017900   -2.77292200   -0.02963000
 C                  0.68823600   -5.32387500    1.23753100
 C                  1.43348700   -5.35499100    0.02963000
 C                 -3.52974300   -4.50198000    1.13757500
 C                 -0.68823600   -5.32387500    1.23753100
 C                 -1.43348700   -5.35499100    0.02963000
 C                 -4.50198000   -3.52974300    1.13757500
 C                 -4.80017900   -2.77292200   -0.02963000
 C                 -2.77292200   -4.80017900   -0.02963000
 C                 -5.32387500   -0.68823600    1.23753100
 C                 -5.35499100   -1.43348700    0.02963000
 C                 -5.32387500    0.68823600    1.23753100
 C                 -5.35499100    1.43348700    0.02963000
 C                 -4.25120400    3.27789200   -1.23753100
 C                 -3.27789200    4.25120400   -1.23753100
 C                 -0.68747600    5.67928600   -1.13757500
 C                  3.27789200    4.25120400   -1.23753100
 C                  0.68747600    5.67928600   -1.13757500
 C                  4.25120400    3.27789200   -1.23753100
 C                  5.67928600    0.68747600   -1.13757500
 C                  4.25120400   -3.27789200   -1.23753100
 C                  5.67928600   -0.68747600   -1.13757500
 C                  3.27789200   -4.25120400   -1.23753100
 C                  0.68747600   -5.67928600   -1.13757500
 C                 -3.27789200   -4.25120400   -1.23753100
 C                 -0.68747600   -5.67928600   -1.13757500
 C                 -4.25120400   -3.27789200   -1.23753100
 C                 -5.67928600   -0.68747600   -1.13757500
 C                 -5.67928600    0.68747600   -1.13757500
 H                 -3.30387700    5.00779300    2.06970900
 H                 -1.19422700    5.15265100    2.18007600
 H                  3.30387700    5.00779300    2.06970900
 H                  1.19422700    5.15265100    2.18007600
 H                  5.00779300    3.30387700    2.06970900
 H                  5.15265100    1.19422700    2.18007600
 H                  5.00779300   -3.30387700    2.06970900
 H                  5.15265100   -1.19422700    2.18007600
 H                  3.30387700   -5.00779300    2.06970900
 H                  1.19422700   -5.15265100    2.18007600
 H                 -3.30387700   -5.00779300    2.06970900
 H                 -1.19422700   -5.15265100    2.18007600
 H                 -5.00779300   -3.30387700    2.06970900
 H                 -5.15265100   -1.19422700    2.18007600
 H                 -5.15265100    1.19422700    2.18007600
 H                 -4.48792100    2.79902900   -2.18007600
 H                 -1.20485100    5.87723900   -2.06970900
 H                  2.79902900    4.48792100   -2.18007600
 H                  1.20485100    5.87723900   -2.06970900
 H                  4.48792100    2.79902900   -2.18007600
 H                  5.87723900    1.20485100   -2.06970900
 H                  4.48792100   -2.79902900   -2.18007600
 H                  5.87723900   -1.20485100   -2.06970900
 H                  2.79902900   -4.48792100   -2.18007600
 H                  1.20485100   -5.87723900   -2.06970900
 H                 -2.79902900   -4.48792100   -2.18007600
 H                 -1.20485100   -5.87723900   -2.06970900
 H                 -4.48792100   -2.79902900   -2.18007600
 H                 -5.87723900   -1.20485100   -2.06970900
 H                 -5.87723900    1.20485100   -2.06970900
 H                 -5.00779300    3.30387700    2.06970900
 H                 -2.79902900    4.48792100   -2.18007600

104
[8]C(ITN)8 -- Singlet
 C                 -0.70809600    5.01919200    1.49514200
 C                  0.70809600    5.01919200    1.49514200
 C                  0.69727300    5.39277400    3.88110700
 C                 -0.69727300    5.39277400    3.88110700
 C                 -1.28645700    4.82883400    0.16677300
 C                  1.28645700    4.82883400    0.16677300
 H                  1.24052600    5.55684000    4.80565800
 H                 -1.24052600    5.55684000    4.80565800
 S                  0.00000000    5.11011900   -1.05402400
 C                  5.01919200   -0.70809600    1.49514200
 C                  5.01919200    0.70809600    1.49514200
 C                  5.39277400    0.69727300    3.88110700
 C                  5.39277400   -0.69727300    3.88110700
 C                  4.82883400   -1.28645700    0.16677300
 C                  4.82883400    1.28645700    0.16677300
 H                  5.55684000    1.24052600    4.80565800
 H                  5.55684000   -1.24052600    4.80565800
 S                  5.11011900    0.00000000   -1.05402400
 C                 -0.70809600   -5.01919200    1.49514200
 C                  0.70809600   -5.01919200    1.49514200
 C                  0.69727300   -5.39277400    3.88110700
 C                 -0.69727300   -5.39277400    3.88110700
 C                 -1.28645700   -4.82883400    0.16677300
 C                  1.28645700   -4.82883400    0.16677300
 H                  1.24052600   -5.55684000    4.80565800
 H                 -1.24052600   -5.55684000    4.80565800
 S                  0.00000000   -5.11011900   -1.05402400
 C                 -5.01919200   -0.70809600    1.49514200
 C                 -5.01919200    0.70809600    1.49514200
 C                 -5.39277400    0.69727300    3.88110700
 C                 -5.39277400   -0.69727300    3.88110700
 C                 -4.82883400   -1.28645700    0.16677300
 C                 -4.82883400    1.28645700    0.16677300
 H                 -5.55684000    1.24052600    4.80565800
 H                 -5.55684000   -1.24052600    4.80565800
 S                 -5.11011900    0.00000000   -1.05402400
 C                 -3.04840500    4.04980400   -1.49514200
 C                 -4.04980400    3.04840500   -1.49514200
 C                 -4.30631400    3.32022000   -3.88110700
 C                 -3.32022000    4.30631400   -3.88110700
 C                 -2.50483900    4.32416400   -0.16677300
 C                 -4.32416400    2.50483900   -0.16677300
 H                 -4.80646300    3.05209500   -4.80565800
 H                 -3.05209500    4.80646300   -4.80565800
 S                 -3.61340000    3.61340000    1.05402400
 C                 -3.04840500   -4.04980400   -1.49514200
 C                 -4.04980400   -3.04840500   -1.49514200
 C                 -4.30631400   -3.32022000   -3.88110700
 C                 -3.32022000   -4.30631400   -3.88110700
 C                 -2.50483900   -4.32416400   -0.16677300
 C                 -4.32416400   -2.50483900   -0.16677300
 H                 -4.80646300   -3.05209500   -4.80565800
 H                 -3.05209500   -4.80646300   -4.80565800
 S                 -3.61340000   -3.61340000    1.05402400
 C                  4.04980400    3.04840500   -1.49514200
 C                  3.04840500    4.04980400   -1.49514200
 C                  3.32022000    4.30631400   -3.88110700
 C                  4.30631400    3.32022000   -3.88110700
 C                  4.32416400    2.50483900   -0.16677300
 C                  2.50483900    4.32416400   -0.16677300
 H                  3.05209500    4.80646300   -4.80565800
 H                  4.80646300    3.05209500   -4.80565800
 S                  3.61340000    3.61340000    1.05402400
 C                  4.04980400   -3.04840500   -1.49514200
 C                  3.04840500   -4.04980400   -1.49514200
 C                  3.32022000   -4.30631400   -3.88110700
 C                  4.30631400   -3.32022000   -3.88110700
 C                  4.32416400   -2.50483900   -0.16677300
 C                  2.50483900   -4.32416400   -0.16677300
 H                  3.05209500   -4.80646300   -4.80565800
 H                  4.80646300   -3.05209500   -4.80565800
 S                  3.61340000   -3.61340000    1.05402400
 C                  1.40067100    5.21524000    2.69332100
 C                 -1.40067100    5.21524000    2.69332100
 C                  2.69730800    4.67815500   -2.69332100
 C                  4.67815500    2.69730800   -2.69332100
 C                  4.67815500   -2.69730800   -2.69332100
 C                  2.69730800   -4.67815500   -2.69332100
 C                 -2.69730800   -4.67815500   -2.69332100
 C                 -4.67815500   -2.69730800   -2.69332100
 C                 -4.67815500    2.69730800   -2.69332100
 C                 -2.69730800    4.67815500   -2.69332100
 C                  5.21524000   -1.40067100    2.69332100
 C                  5.21524000    1.40067100    2.69332100
 C                 -5.21524000   -1.40067100    2.69332100
 C                 -5.21524000    1.40067100    2.69332100
 C                 -1.40067100   -5.21524000    2.69332100
 C                  1.40067100   -5.21524000    2.69332100
 H                 -1.97700400   -5.48598600   -2.70279800
 H                 -5.48598600   -1.97700400   -2.70279800
 H                  2.48122500   -5.27713100    2.70279800
 H                 -2.48122500   -5.27713100    2.70279800
 H                  5.27713100   -2.48122500    2.70279800
 H                  5.27713100    2.48122500    2.70279800
 H                  2.48122500    5.27713100    2.70279800
 H                 -2.48122500    5.27713100    2.70279800
 H                 -5.27713100    2.48122500    2.70279800
 H                 -5.27713100   -2.48122500    2.70279800
 H                 -5.48598600    1.97700400   -2.70279800
 H                 -1.97700400    5.48598600   -2.70279800
 H                  1.97700400    5.48598600   -2.70279800
 H                  5.48598600    1.97700400   -2.70279800
 H                  5.48598600   -1.97700400   -2.70279800
 H                  1.97700400   -5.48598600   -2.70279800

104
[8]C(ITN)8 -- Triplet
 C                 -0.71335600    5.09818300    1.46102300
 C                  0.71335600    5.09818300    1.46102300
 C                  0.70273400    5.50463800    3.84355300
 C                 -0.70273400    5.50463800    3.84355300
 C                 -1.28823800    4.87605600    0.16199300
 C                  1.28823800    4.87605600    0.16199300
 H                  1.24168200    5.68494900    4.76762500
 H                 -1.24168200    5.68494900    4.76762500
 S                  0.00000000    4.96835000   -1.06033700
 C                  5.09818300   -0.71335600    1.46102300
 C                  5.09818300    0.71335600    1.46102300
 C                  5.50463800    0.70273400    3.84355300
 C                  5.50463800   -0.70273400    3.84355300
 C                  4.87605600   -1.28823800    0.16199300
 C                  4.87605600    1.28823800    0.16199300
 H                  5.68494900    1.24168200    4.76762500
 H                  5.68494900   -1.24168200    4.76762500
 S                  4.96835000    0.00000000   -1.06033700
 C                 -0.71335600   -5.09818300    1.46102300
 C                  0.71335600   -5.09818300    1.46102300
 C                  0.70273400   -5.50463800    3.84355300
 C                 -0.70273400   -5.50463800    3.84355300
 C                 -1.28823800   -4.87605600    0.16199300
 C                  1.28823800   -4.87605600    0.16199300
 H                  1.24168200   -5.68494900    4.76762500
 H                 -1.24168200   -5.68494900    4.76762500
 S                  0.00000000   -4.96835000   -1.06033700
 C                 -5.09818300   -0.71335600    1.46102300
 C                 -5.09818300    0.71335600    1.46102300
 C                 -5.50463800    0.70273400    3.84355300
 C                 -5.50463800   -0.70273400    3.84355300
 C                 -4.87605600   -1.28823800    0.16199300
 C                 -4.87605600    1.28823800    0.16199300
 H                 -5.68494900    1.24168200    4.76762500
 H                 -5.68494900   -1.24168200    4.76762500
 S                 -4.96835000    0.00000000   -1.06033700
 C                 -3.10054100    4.10937800   -1.46102300
 C                 -4.10937800    3.10054100   -1.46102300
 C                 -4.38927500    3.39545900   -3.84355300
 C                 -3.39545900    4.38927500   -3.84355300
 C                 -2.53697100    4.35881400   -0.16199300
 C                 -4.35881400    2.53697100   -0.16199300
 H                 -4.89786800    3.14186400   -4.76762500
 H                 -3.14186400    4.89786800   -4.76762500
 S                 -3.51315400    3.51315400    1.06033700
 C                 -3.10054100   -4.10937800   -1.46102300
 C                 -4.10937800   -3.10054100   -1.46102300
 C                 -4.38927500   -3.39545900   -3.84355300
 C                 -3.39545900   -4.38927500   -3.84355300
 C                 -2.53697100   -4.35881400   -0.16199300
 C                 -4.35881400   -2.53697100   -0.16199300
 H                 -4.89786800   -3.14186400   -4.76762500
 H                 -3.14186400   -4.89786800   -4.76762500
 S                 -3.51315400   -3.51315400    1.06033700
 C                  4.10937800    3.10054100   -1.46102300
 C                  3.10054100    4.10937800   -1.46102300
 C                  3.39545900    4.38927500   -3.84355300
 C                  4.38927500    3.39545900   -3.84355300
 C                  4.35881400    2.53697100   -0.16199300
 C                  2.53697100    4.35881400   -0.16199300
 H                  3.14186400    4.89786800   -4.76762500
 H                  4.89786800    3.14186400   -4.76762500
 S                  3.51315400    3.51315400    1.06033700
 C                  4.10937800   -3.10054100   -1.46102300
 C                  3.10054100   -4.10937800   -1.46102300
 C                  3.39545900   -4.38927500   -3.84355300
 C                  4.38927500   -3.39545900   -3.84355300
 C                  4.35881400   -2.53697100   -0.16199300
 C                  2.53697100   -4.35881400   -0.16199300
 H                  3.14186400   -4.89786800   -4.76762500
 H                  4.89786800   -3.14186400   -4.76762500
 S                  3.51315400   -3.51315400    1.06033700
 C                  1.40524800    5.31135700    2.66758200
 C                 -1.40524800    5.31135700    2.66758200
 C                  2.76203600    4.74935700   -2.66758200
 C                  4.74935700    2.76203600   -2.66758200
 C                  4.74935700   -2.76203600   -2.66758200
 C                  2.76203600   -4.74935700   -2.66758200
 C                 -2.76203600   -4.74935700   -2.66758200
 C                 -4.74935700   -2.76203600   -2.66758200
 C                 -4.74935700    2.76203600   -2.66758200
 C                 -2.76203600    4.74935700   -2.66758200
 C                  5.31135700   -1.40524800    2.66758200
 C                  5.31135700    1.40524800    2.66758200
 C                 -5.31135700   -1.40524800    2.66758200
 C                 -5.31135700    1.40524800    2.66758200
 C                 -1.40524800   -5.31135700    2.66758200
 C                  1.40524800   -5.31135700    2.66758200
 H                 -2.04055000   -5.55723600   -2.67408800
 H                 -5.55723600   -2.04055000   -2.67408800
 H                  2.48667300   -5.37244600    2.67408800
 H                 -2.48667300   -5.37244600    2.67408800
 H                  5.37244600   -2.48667300    2.67408800
 H                  5.37244600    2.48667300    2.67408800
 H                  2.48667300    5.37244600    2.67408800
 H                 -2.48667300    5.37244600    2.67408800
 H                 -5.37244600    2.48667300    2.67408800
 H                 -5.37244600   -2.48667300    2.67408800
 H                 -5.55723600    2.04055000   -2.67408800
 H                 -2.04055000    5.55723600   -2.67408800
 H                  2.04055000    5.55723600   -2.67408800
 H                  5.55723600    2.04055000   -2.67408800
 H                  5.55723600   -2.04055000   -2.67408800
 H                  2.04055000   -5.55723600   -2.67408800

101
[8]C(ITN)7(PP) --Singlet
 C                  3.67263400    4.55305500    0.65839300
 C                  4.64493000    3.52097100    0.62361500
 C                  5.55913900    4.30838000    2.71413600
 C                  4.62239300    5.34481000    2.73620700
 C                  2.78055800    4.53076300   -0.49074000
 C                  4.57741400    2.70349900   -0.58208400
 H                  6.29658000    4.22629800    3.50544100
 H                  4.63922500    6.07178500    3.54150000
 S                  3.54751200    3.55484900   -1.78172500
 C                  3.11721900   -3.35734800    1.93883400
 C                  4.18139200   -2.44950800    1.70738200
 C                  4.49804100   -2.23218800    4.09213500
 C                  3.44695300   -3.11985300    4.31995700
 C                  2.52198700   -3.88398500    0.71329200
 C                  4.42454700   -2.19887100    0.28752400
 H                  5.04524900   -1.81193600    4.92926300
 H                  3.17487900   -3.39080900    5.33456000
 S                  3.61004600   -3.48775900   -0.65729800
 C                 -4.18138500   -2.44951600    1.70738200
 C                 -3.11721000   -3.35735400    1.93883400
 C                 -3.44694500   -3.11985900    4.31995700
 C                 -4.49803400   -2.23219700    4.09213500
 C                 -4.42454100   -2.19887900    0.28752400
 C                 -2.52197700   -3.88399000    0.71329200
 H                 -3.17486900   -3.39081500    5.33456000
 H                 -5.04524300   -1.81194500    4.92926300
 S                 -3.61003600   -3.48776600   -0.65729800
 C                 -4.64494000    3.52096200    0.62361700
 C                 -3.67264500    4.55304800    0.65839400
 C                 -4.62240300    5.34479700    2.73621100
 C                 -5.55914700    4.30836500    2.71414000
 C                 -4.57742200    2.70349000   -0.58208300
 C                 -2.78057100    4.53075900   -0.49074000
 H                 -4.63923500    6.07177100    3.54150600
 H                 -6.29658700    4.22628100    3.50544600
 S                 -3.54752400    3.55484400   -1.78172600
 C                 -4.99114700   -0.77347900   -1.73811200
 C                 -4.97628500    0.62079300   -1.98356000
 C                 -4.99434300    0.19768300   -4.35979000
 C                 -5.02355100   -1.17585800   -4.11888400
 C                 -4.95911500   -1.10052100   -0.31213700
 C                 -5.00610100    1.42573400   -0.76783600
 H                 -5.01069700    0.57089100   -5.37825900
 H                 -5.06492100   -1.87172600   -4.95009000
 S                 -5.45542000    0.36109700    0.60826200
 C                  4.99114900   -0.77346900   -1.73811200
 C                  4.97628200    0.62080300   -1.98356100
 C                  4.99434000    0.19769300   -4.35979000
 C                  5.02355300   -1.17584800   -4.11888400
 C                  4.95911800   -1.10051100   -0.31213800
 C                  5.00609600    1.42574400   -0.76783700
 H                  5.01069300    0.57090100   -5.37825900
 H                  5.06492400   -1.87171600   -4.95009000
 S                  5.45542000    0.36110900    0.60826200
 C                  0.70753800   -4.92239700   -0.72902600
 C                 -0.70752600   -4.92239800   -0.72902600
 C                 -0.69739300   -5.87571200   -2.94883800
 C                  0.69740600   -5.87571000   -2.94883800
 C                  1.28862000   -4.42495900    0.51545600
 C                 -1.28860900   -4.42496100    0.51545600
 H                 -1.24089400   -6.26459600   -3.80338200
 H                  1.24090900   -6.26459400   -3.80338200
 S                  0.00000600   -4.38737900    1.76657700
 C                  0.67736000    4.71793400   -1.78533300
 C                 -0.67737200    4.71793300   -1.78533300
 C                 -1.44924000    4.90240100   -0.57517200
 C                 -0.67842100    5.28751300    0.58531300
 C                  0.67840700    5.28751400    0.58531300
 C                  1.44922700    4.90240300   -0.57517200
 H                  1.19678200    4.53665500   -2.72007700
 H                 -1.19679400    4.53665300   -2.72007800
 H                 -1.18036700    5.44664400    1.52838600
 H                  1.18035300    5.44664500    1.52838700
 C                 -5.58164200    3.40685400    1.65553400
 C                 -3.68973100    5.47532400    1.71378300
 C                  3.68972000    5.47533400    1.71378000
 C                  5.58163500    3.40686800    1.65553100
 C                  4.87087200   -1.90128400    2.79242800
 C                  2.76234400   -3.68830100    3.24997600
 C                  5.02814600   -1.66351500   -2.81466400
 C                  4.97998200    1.09687700   -3.29782000
 C                 -4.97998700    1.09686800   -3.29782000
 C                 -5.02814300   -1.66352500   -2.81466400
 C                 -4.87086500   -1.90129300    2.79242800
 C                 -2.76233400   -3.68830600    3.24997600
 C                 -1.39993800   -5.41141900   -1.84141700
 C                  1.39995100   -5.41141700   -1.84141700
 H                 -5.01907500    2.16040800   -3.49818800
 H                 -5.10548900   -2.72995200   -2.64809500
 H                 -6.35829900    2.65305200    1.61251600
 H                 -3.01579700    6.32218400    1.70906400
 H                  6.35829400    2.65306700    1.61251400
 H                  3.01578400    6.32219200    1.70906100
 H                  5.10549600   -2.72994100   -2.64809500
 H                  5.01906800    2.16041800   -3.49818900
 H                  2.48003500   -5.47905000   -1.83354700
 H                 -2.48002200   -5.47905400   -1.83354700
 H                 -1.98786800   -4.41923600    3.44411500
 H                 -5.72259300   -1.25280500    2.63503300
 H                  1.98788000   -4.41923300    3.44411500
 H                  5.72259800   -1.25279400    2.63503300

101
[8]C(ITN)7(PP) --Triplet
 C                  3.74483400    4.65725200    0.55640300
 C                  4.72507400    3.60518200    0.50867800
 C                  5.79429000    4.51331800    2.47350400
 C                  4.83087100    5.55336500    2.52162800
 C                  2.79157500    4.58008100   -0.47553700
 C                  4.53254900    2.70612200   -0.57453300
 H                  6.58688100    4.48580800    3.21370600
 H                  4.90295500    6.30794200    3.29827400
 S                  3.18747000    3.27022200   -1.56199400
 C                  3.11442300   -3.41939700    1.93531400
 C                  4.17557500   -2.50344900    1.71497600
 C                  4.47033000   -2.28831600    4.10297100
 C                  3.42440700   -3.18645100    4.31986400
 C                  2.52785100   -3.93685500    0.70360200
 C                  4.43292000   -2.24789200    0.30369700
 H                  5.00705800   -1.86650400    4.94609300
 H                  3.14721200   -3.46286000    5.33156900
 S                  3.62101000   -3.52279100   -0.65726100
 C                 -4.17556500   -2.50346200    1.71497800
 C                 -3.11441100   -3.41940600    1.93531500
 C                 -3.42439500   -3.18646100    4.31986500
 C                 -4.47032000   -2.28833000    4.10297200
 C                 -4.43291200   -2.24790500    0.30369800
 C                 -2.52783700   -3.93686200    0.70360300
 H                 -3.14719900   -3.46287000    5.33157000
 H                 -5.00705000   -1.86652000    4.94609500
 S                 -3.62099700   -3.52280200   -0.65726000
 C                 -4.72508700    3.60516900    0.50867600
 C                 -3.74485100    4.65724300    0.55640100
 C                 -4.83089300    5.55335300    2.52162400
 C                 -5.79430800    4.51330200    2.47350100
 C                 -4.53255900    2.70610800   -0.57453400
 C                 -2.79159200    4.58007300   -0.47553800
 H                 -4.90298000    6.30793000    3.29827000
 H                 -6.58690000    4.48579000    3.21370200
 S                 -3.18748300    3.27021300   -1.56199600
 C                 -5.01807800   -0.79813800   -1.70107500
 C                 -4.99729800    0.60389100   -1.94561700
 C                 -5.01852500    0.18426100   -4.32433300
 C                 -5.07034900   -1.19535700   -4.08377600
 C                 -4.95242400   -1.12607500   -0.28529000
 C                 -5.02275500    1.40018900   -0.75384300
 H                 -5.03053300    0.55485000   -5.34402000
 H                 -5.12648800   -1.88779800   -4.91680800
 S                 -5.31655900    0.35593200    0.65697800
 C                  5.01808200   -0.79812200   -1.70107600
 C                  4.99729700    0.60390700   -1.94561700
 C                  5.01852600    0.18427900   -4.32433400
 C                  5.07035500   -1.19534000   -4.08377800
 C                  4.95242900   -1.12606000   -0.28529100
 C                  5.02275100    1.40020400   -0.75384300
 H                  5.03053300    0.55486700   -5.34402000
 H                  5.12649600   -1.88778000   -4.91680900
 S                  5.31656000    0.35594900    0.65697700
 C                  0.70815700   -4.95046000   -0.75460300
 C                 -0.70814000   -4.95046200   -0.75460300
 C                 -0.69766900   -5.86828700   -2.98971600
 C                  0.69768800   -5.86828500   -2.98971600
 C                  1.29026600   -4.47026500    0.49443500
 C                 -1.29025000   -4.47026900    0.49443600
 H                 -1.24098200   -6.24355600   -3.85043400
 H                  1.24100100   -6.24355200   -3.85043500
 S                  0.00000800   -4.43195000    1.74189500
 C                  0.69280300    5.16988500   -1.72333300
 C                 -0.69282100    5.16988300   -1.72333300
 C                 -1.42137900    5.07865200   -0.51968000
 C                 -0.69158200    5.18952800    0.68101800
 C                  0.69156400    5.18953000    0.68101800
 C                  1.42136100    5.07865500   -0.51968000
 H                  1.22253900    5.16658600   -2.67091200
 H                 -1.22255600    5.16658300   -2.67091300
 H                 -1.20758200    5.11633400    1.63044100
 H                  1.20756400    5.11633800    1.63044100
 C                 -5.75015500    3.55990700    1.48176900
 C                 -3.82881000    5.63368300    1.58521700
 C                  3.82878800    5.63369200    1.58522000
 C                  5.75014100    3.55992300    1.48177100
 C                  4.85146900   -1.95116800    2.80833800
 C                  2.75259000   -3.75693700    3.24337200
 C                  5.07450800   -1.68496200   -2.78320600
 C                  4.98947700    1.08135100   -3.26884900
 C                 -4.98948000    1.08133400   -3.26884900
 C                 -5.07450000   -1.68497900   -2.78320400
 C                 -4.85146100   -1.95118300    2.80833900
 C                 -2.75257600   -3.75694500    3.24337300
 C                 -1.40013800   -5.42173100   -1.87561900
 C                  1.40015600   -5.42172700   -1.87561900
 H                 -5.00414400    2.14787300   -3.45989000
 H                 -5.16277800   -2.75116600   -2.61866300
 H                 -6.51682100    2.79526500    1.42574300
 H                 -3.12204900    6.45534600    1.60311100
 H                  6.51680900    2.79528400    1.42574500
 H                  3.12202400    6.45535300    1.60311400
 H                  5.16279000   -2.75114900   -2.61866500
 H                  5.00413700    2.14789000   -3.45989000
 H                  2.48027700   -5.48908200   -1.86923800
 H                 -2.48025900   -5.48909000   -1.86923700
 H                 -1.98231500   -4.49444000    3.42951400
 H                 -5.70166300   -1.29815100    2.65815500
 H                  1.98233200   -4.49443400    3.42951300
 H                  5.70166900   -1.29813300    2.65815300


98
[8]C(ITN)6(PP)2 -- Singlet
 C                  1.47340000    5.37605500   -1.21158800
 C                  2.75176800    4.90472900   -1.22999800
 C                  2.74041400    4.83974700    1.19707000
 C                  1.47344600    5.33427600    1.20633700
 H                  3.24452900    4.68038700    2.14440000
 H                  1.01648600    5.54406400    2.16545800
 C                  4.17258500   -1.89423700    2.12156800
 C                  4.78404100   -0.61695700    2.15029200
 C                  4.61365400   -0.59609700    4.55843700
 C                  4.01838000   -1.85729000    4.53167100
 C                  4.01252900   -2.42363200    0.76791800
 C                  5.15479800   -0.12092000    0.83001500
 H                  4.79861700   -0.10286900    5.50678600
 H                  3.74092300   -2.34630600    5.45942100
 S                  5.08490500   -1.48849400   -0.33062600
 C                 -2.81922600   -3.72432900    1.06854200
 C                 -1.49400800   -4.18303300    1.27221100
 C                 -2.01200700   -4.60941100    3.59394000
 C                 -3.31740100   -4.16238600    3.39183600
 C                 -3.08115100   -3.30272500   -0.30567500
 C                 -0.67844700   -4.17449400    0.06004900
 H                 -1.70565900   -4.96895000    4.57054500
 H                 -4.02883800   -4.17344800    4.21070700
 S                 -1.76220000   -3.92984500   -1.34878600
 C                 -5.65787700    1.66731700    0.90667500
 C                 -5.19140700    2.98725500    1.14777100
 C                 -6.24376100    2.93508300    3.32453100
 C                 -6.68337900    1.62838300    3.09172500
 C                 -5.31285700    1.16814400   -0.41859200
 C                 -4.45243400    3.54291700    0.03153800
 H                 -6.50092800    3.43408600    4.25308200
 H                 -7.27446300    1.11313600    3.84123700
 S                 -4.78812800    2.55900000   -1.42211100
 C                 -4.17246500   -1.89428000   -2.12157100
 C                 -4.78395100   -0.61701500   -2.15029400
 C                 -4.61348000   -0.59611200   -4.55843300
 C                 -4.01817300   -1.85728900   -4.53166700
 C                 -4.01244300   -2.42369900   -0.76792700
 C                 -5.15476600   -0.12100800   -0.83002200
 H                 -4.79842300   -0.10287300   -5.50678000
 H                 -3.74066800   -2.34628100   -5.45941400
 S                 -5.08485800   -1.48859100    0.33060700
 C                  5.65779200    1.66743400   -0.90668600
 C                  5.19127200    2.98735900   -1.14776000
 C                  6.24353500    2.93522800   -3.32456300
 C                  6.68321100    1.62854300   -3.09177600
 C                  5.31283400    1.16824100    0.41859100
 C                  4.45232500    3.54299700   -0.03149900
 H                  6.50064600    3.43424000   -4.25312500
 H                  7.27428400    1.11331800   -3.84131300
 S                  4.78807600    2.55907100    1.42213300
 C                  2.81930600   -3.72421500   -1.06856800
 C                  1.49409700   -4.18294300   -1.27224000
 C                  2.01208000   -4.60921400   -3.59399200
 C                  3.31746500   -4.16216400   -3.39188600
 C                  3.08124000   -3.30265800    0.30566000
 C                  0.67854600   -4.17447100   -0.06007200
 H                  1.70572900   -4.96872000   -4.57060800
 H                  4.02889200   -4.17317200   -4.21076600
 S                  1.76230200   -3.92982300    1.34876300
 C                 -1.47358500    5.33426600   -1.20625900
 C                 -2.74054400    4.83971600   -1.19700000
 C                 -3.40361000    4.45871900    0.02499900
 C                 -2.75190000    4.90466300    1.23006800
 C                 -1.47354100    5.37601200    1.21166500
 C                 -0.70893000    5.48562400    0.00153900
 H                 -1.01662800    5.54407400   -2.16537700
 H                 -3.24465400    4.68035800   -2.14433100
 H                 -3.21996900    4.74120800    2.18972400
 H                 -1.00457800    5.59250000    2.16356300
 C                  3.40348300    4.45877800   -0.02493500
 C                  0.70878800    5.48563600   -0.00146000
 H                  1.00443300    5.59254800   -2.16348300
 H                  3.21984500    4.74129600   -2.18965500
 C                 -5.51053000    3.61563600    2.36111900
 C                 -6.40306200    0.99965100    1.88367100
 C                 -3.72486400   -3.72930600    2.13379800
 C                 -1.10488100   -4.62997200    2.53924200
 C                  3.80311900   -2.50978300    3.32079400
 C                  5.00417700    0.02171000    3.37427500
 C                  5.51031800    3.61575200   -2.36112100
 C                  6.40296300    0.99979600   -1.88371300
 C                  3.72493200   -3.72912300   -2.13383500
 C                  1.10496600   -4.62984000   -2.53928500
 C                 -3.80293700   -2.50979600   -3.32079300
 C                 -5.00406200    0.02166600   -3.37427400
 H                  0.11585200   -5.03797700   -2.70101700
 H                  4.75700400   -3.44166200   -1.98268700
 H                 -0.11576000   -5.03809300    2.70096900
 H                 -4.75694300   -3.44186900    1.98265000
 H                 -3.39098300   -3.51052300   -3.32443600
 H                 -5.51891800    0.97344400   -3.41403100
 H                 -6.80702700    0.01376200    1.68884100
 H                 -5.23606800    4.64931400    2.52798200
 H                  5.23580500    4.64942000   -2.52797100
 H                  6.80696700    0.01391900   -1.68890200
 H                  5.51901100    0.97350100    3.41403100
 H                  3.39119400   -3.51052200    3.32443700

98
[8]C(ITN)6(PP)2 -- Triplet
 C                  1.31517200    5.15425200   -1.26143300
 C                  2.60156100    4.64441700   -1.29621100
 C                  2.87980700    5.21901000    1.02118400
 C                  1.59428400    5.73657200    1.04542300
 H                  3.48497700    5.25593500    1.92185400
 H                  1.22480700    6.17771300    1.96527300
 C                  4.11431300   -1.90495400    2.16916000
 C                  4.70180600   -0.61239900    2.19285100
 C                  4.45499100   -0.55202500    4.59492300
 C                  3.89077000   -1.83074000    4.57356800
 C                  3.98786900   -2.44922400    0.82234100
 C                  5.10580500   -0.13359400    0.88904300
 H                  4.59923900   -0.03962100    5.54026500
 H                  3.59904200   -2.31000400    5.50194300
 S                  5.03825900   -1.48874900   -0.27312800
 C                 -2.83530700   -3.77338000    1.02413400
 C                 -1.51420800   -4.23772100    1.24762000
 C                 -2.06774100   -4.66005800    3.56190500
 C                 -3.36875200   -4.20695300    3.34051400
 C                 -3.07463800   -3.34805500   -0.35036500
 C                 -0.68053300   -4.22970200    0.04973200
 H                 -1.77768600   -5.02059200    4.54309000
 H                 -4.09177500   -4.21472000    4.14921200
 S                 -1.74044300   -3.97141900   -1.37379200
 C                 -5.67126200    1.67846500    0.81587400
 C                 -5.21037800    3.00681500    1.09238800
 C                 -6.33209700    2.93516000    3.23270800
 C                 -6.79767000    1.63307500    2.95211400
 C                 -5.22783400    1.17802000   -0.45690200
 C                 -4.44147100    3.56987700    0.04780900
 H                 -6.61038500    3.41198100    4.16701500
 H                 -7.42981600    1.12235700    3.67056800
 S                 -4.43142300    2.49638000   -1.34355000
 C                 -4.11458500   -1.90477700   -2.16916900
 C                 -4.70197200   -0.61217300   -2.19286600
 C                 -4.45529500   -0.55189000   -4.59495400
 C                 -3.89118600   -1.83065400   -4.57359500
 C                 -3.98810700   -2.44900700   -0.82233500
 C                 -5.10585500   -0.13330100   -0.88904500
 H                 -4.59955800   -0.03950300   -5.54030300
 H                 -3.59956000   -2.30997300   -5.50197400
 S                 -5.03841200   -1.48844700    0.27313800
 C                  5.67148300    1.67811600   -0.81585700
 C                  5.21071700    3.00650200   -1.09239800
 C                  6.33256400    2.93476000   -3.23265000
 C                  6.79801400    1.63263700   -2.95203000
 C                  5.22794100    1.17771100    0.45689500
 C                  4.44179200    3.56962000   -0.04786200
 H                  6.61094900    3.41156100   -4.16693900
 H                  7.43016300    1.12187000   -3.67044600
 S                  4.43165500    2.49615900    1.34352200
 C                  2.83502600   -3.77365000   -1.02408400
 C                  1.51389700   -4.23791500   -1.24755100
 C                  2.06742500   -4.66045500   -3.56180200
 C                  3.36846700   -4.20743200   -3.34042800
 C                  3.07436500   -3.34824700    0.35039200
 C                  0.68021400   -4.22975800   -0.04966900
 H                  1.77735400   -5.02103800   -4.54296400
 H                  4.09149800   -4.21531300   -4.14911600
 S                  1.74013700   -3.97149000    1.37384600
 C                 -1.59384900    5.73663700   -1.04556000
 C                 -2.87940400    5.21915300   -1.02130100
 C                 -3.37547700    4.55750900    0.12160500
 C                 -2.60118200    4.64460900    1.29611000
 C                 -1.31476300    5.15436900    1.26131300
 C                 -0.73639000    5.61359500    0.06452000
 H                 -1.22435100    6.17773100   -1.96542500
 H                 -3.48457700    5.25608900   -1.92196800
 H                 -2.94214600    4.15784600    2.20155100
 H                 -0.70188500    5.04810000    2.14911600
 C                  3.37585100    4.55730800   -0.12170200
 C                  0.73682200    5.61355100   -0.06465700
 H                  0.70229000    5.04798800   -2.14923400
 H                  2.94249300    4.15760100   -2.20163500
 C                 -5.55536900    3.61892900    2.32166400
 C                 -6.47777400    1.01353300    1.75759000
 C                 -3.75631000   -3.77294700    2.07719700
 C                 -1.14559700   -4.68530200    2.52103000
 C                  3.72540100   -2.50808500    3.36994000
 C                  4.86669000    0.05442200    3.41536400
 C                  5.55583800    3.61859100   -2.32165100
 C                  6.47799900    1.01312100   -1.75752500
 C                  3.75604300   -3.77336600   -2.07713700
 C                  1.14526800   -4.68555900   -2.52093400
 C                 -3.72580300   -2.50797800   -3.36995800
 C                 -4.86687200    0.05462600   -3.41538900
 H                  0.16007800   -5.09755200   -2.69699800
 H                  4.78489800   -3.48226100   -1.91033500
 H                 -0.16043200   -5.09734900    2.69711200
 H                 -4.78514400   -3.48176800    1.91038600
 H                 -3.33580000   -3.51756900   -3.37951800
 H                 -5.35602400    1.02056100   -3.44906000
 H                 -6.88165700    0.03253200    1.53659800
 H                 -5.23783300    4.63600200    2.52112100
 H                  5.23840400    4.63569300   -2.52112500
 H                  6.88179500    0.03209000   -1.53650900
 H                  5.35591700    1.02031900    3.44903300
 H                  3.33530000   -3.51763900    3.37950200



95
[8]C(ITN)5(PP)3 --Singlet
 C                 -3.29147700    5.06874900    0.71097300
 C                 -4.23129800    4.10426300    0.94935500
 C                 -4.38026800    3.69048900   -1.43149200
 C                 -3.44519800    4.65793000   -1.65911000
 H                 -4.83982300    3.19908600   -2.28274600
 H                 -3.19732300    4.89996400   -2.68595700
 C                 -3.04782400   -3.23157300   -1.58803300
 C                 -4.08361100   -2.26623800   -1.60981700
 C                 -4.25914500   -2.51792000   -4.00555500
 C                 -3.24593700   -3.47626100   -3.98360200
 C                 -2.52709500   -3.48754600   -0.24533300
 C                 -4.44193900   -1.76569800   -0.28921300
 H                 -4.73847200   -2.25526800   -4.94264800
 H                 -2.93678700   -3.96118900   -4.90342200
 S                 -3.70448900   -2.83684200    0.94784300
 C                  4.08358600   -2.26620100   -1.60985700
 C                  3.04780300   -3.23154100   -1.58807300
 C                  3.24590000   -3.47620900   -3.98364600
 C                  4.25910400   -2.51786300   -4.00559700
 C                  4.44192400   -1.76567400   -0.28925000
 C                  2.52708600   -3.48752800   -0.24537000
 H                  2.93674600   -3.96113200   -4.90346700
 H                  4.73842300   -2.25520200   -4.94269200
 S                  3.70449100   -2.83683400    0.94780200
 C                  4.23126600    4.10426700    0.94938200
 C                  3.29144300    5.06875000    0.71099500
 C                  3.44518500    4.65794100   -1.65908700
 C                  4.38026000    3.69050600   -1.43146500
 H                  3.19731700    4.89997700   -2.68593500
 H                  4.83982500    3.19910900   -2.28271800
 C                  5.43875300   -0.08234900    1.34279800
 C                  5.56709600    1.33440300    1.39008000
 C                  6.29352300    1.16477300    3.69226200
 C                  6.14371700   -0.22604400    3.64829000
 C                  5.04328400   -0.58346300    0.03561500
 C                  5.24234600    1.97963400    0.14000400
 H                  6.65660800    1.63991100    4.59771000
 H                  6.38270600   -0.82530600    4.52024600
 S                  5.19293700    0.75153000   -1.14842300
 C                 -5.43873900   -0.08234200    1.34282300
 C                 -5.56707100    1.33441100    1.39008300
 C                 -6.29344000    1.16483300    3.69228600
 C                 -6.14365600   -0.22598700    3.64833300
 C                 -5.04329200   -0.58348100    0.03564200
 C                 -5.24234600    1.97962100    0.13999200
 H                 -6.65649500    1.63999200    4.59773500
 H                 -6.38263100   -0.82523100    4.52030500
 S                 -5.19294300    0.75149500   -1.14841600
 C                 -0.70907800   -4.10196200    1.43933700
 C                  0.70910200   -4.10195700    1.43932300
 C                  0.69696800   -4.42820700    3.83367000
 C                 -0.69689400   -4.42821600    3.83368300
 C                 -1.29181800   -3.93744800    0.10845400
 C                  1.29181600   -3.93743800    0.10843100
 H                  1.24078600   -4.57212300    4.76122900
 H                 -1.24069200   -4.57213800    4.76125200
 S                 -0.00001000   -4.20045000   -1.10868000
 C                 -0.68431800    6.38545600    0.33821400
 C                  0.68428500    6.38545600    0.33821900
 C                  1.43432100    5.85398300   -0.75572500
 C                  0.68519700    5.65354500   -1.95321900
 C                 -0.68521300    5.65354400   -1.95322400
 C                 -1.43434500    5.85398200   -0.75573600
 H                 -1.19851700    6.73872200    1.22437300
 H                  1.19847700    6.73872300    1.22438200
 H                  1.19126600    5.36571900   -2.86661800
 H                 -1.19127500    5.36571700   -2.86662600
 C                 -4.71242700    3.25490500   -0.10247700
 C                 -2.74249700    5.29468000   -0.58785900
 H                 -2.87021600    5.57889400    1.56847000
 H                 -4.48852200    3.89218900    1.97671800
 C                  2.74247200    5.29468500   -0.58784000
 C                  4.71241500    3.25491800   -0.10245000
 H                  2.87017200    5.57888900    1.56849100
 H                  4.48847800    3.89219200    1.97674600
 C                 -6.01738600    1.94061200    2.57584600
 C                 -5.73154700   -0.84876000    2.47664100
 C                 -1.40012900   -4.27394700    2.64214300
 C                  1.40017900   -4.27393100    2.64211700
 C                  4.68585000   -1.92003800   -2.82417100
 C                  2.64635500   -3.83980900   -2.78094700
 C                  6.01745300    1.94057500    2.57584300
 C                  5.73157600   -0.84879100    2.47659600
 C                 -4.68588500   -1.92008600   -2.82413000
 C                 -2.64638100   -3.83984800   -2.78090500
 H                 -6.20608800    3.00592200    2.60449600
 H                 -5.68643300   -1.93006400    2.43566800
 H                 -2.48048300   -4.33298800    2.65507700
 H                  2.48053400   -4.33296000    2.65502800
 H                  5.68645100   -1.93009400    2.43560400
 H                 -5.51601700   -1.22546400   -2.84867400
 H                 -1.90403800   -4.62702000   -2.77763700
 H                  6.20617700    3.00588000    2.60450800
 H                  1.90401700   -4.62698600   -2.77768100
 H                  5.51598000   -1.22541300   -2.84871600

95
[8]C(ITN)5(PP)3 --Triplet
 C                 -3.06197700    4.96353100    0.77488300
 C                 -3.99356100    3.97162600    1.02935100
 C                 -4.54529800    3.90969500   -1.30961700
 C                 -3.61087000    4.90251300   -1.55626500
 H                 -5.12842000    3.51427200   -2.13571600
 H                 -3.48215300    5.26350100   -2.57163400
 C                 -3.03027000   -3.27368100   -1.59437900
 C                 -4.03943600   -2.27529000   -1.61498200
 C                 -4.19446900   -2.49233000   -4.01653400
 C                 -3.21351000   -3.48836500   -3.99444400
 C                 -2.51987000   -3.54486100   -0.25594500
 C                 -4.40116900   -1.78583200   -0.30425000
 H                 -4.65333100   -2.20496600   -4.95671900
 H                 -2.91330600   -3.97446100   -4.91653500
 S                 -3.65947600   -2.83550100    0.93653000
 C                  4.03946900   -2.27525500   -1.61498300
 C                  3.03031400   -3.27365800   -1.59438300
 C                  3.21356800   -3.48834400   -3.99444700
 C                  4.19451500   -2.49229700   -4.01653400
 C                  4.40119000   -1.78579200   -0.30425000
 C                  2.51991300   -3.54484100   -0.25594900
 H                  2.91337400   -3.97444600   -4.91653800
 H                  4.65337800   -2.20492800   -4.95671800
 S                  3.65951100   -2.83547300    0.93652700
 C                  3.99351400    3.97166600    1.02935700
 C                  3.06192200    4.96356200    0.77488800
 C                  3.61081800    4.90255000   -1.55626000
 C                  4.54525500    3.90974000   -1.30961100
 H                  3.48209800    5.26353600   -2.57162900
 H                  5.12838100    3.51432300   -2.13571000
 C                  5.45504600   -0.09306800    1.29500100
 C                  5.57802200    1.33395900    1.36116400
 C                  6.39580900    1.14114000    3.62907000
 C                  6.27632900   -0.26341600    3.56053600
 C                  4.97188400   -0.56441500    0.02752700
 C                  5.20352000    1.99212000    0.16546900
 H                  6.78065800    1.60084000    4.53365600
 H                  6.56818400   -0.86939300    4.41156000
 S                  4.85632300    0.81163100   -1.08727900
 C                 -5.45505500   -0.09312100    1.29499500
 C                 -5.57804900    1.33390500    1.36115600
 C                 -6.39584600    1.14107800    3.62905800
 C                 -6.27634900   -0.26347700    3.56052600
 C                 -4.97188100   -0.56446300    0.02752400
 C                 -5.20354700    1.99206900    0.16546200
 H                 -6.78070500    1.60077400    4.53364100
 H                 -6.56820100   -0.86945700    4.41154800
 S                 -4.85633600    0.81158300   -1.08728400
 C                 -0.70979300   -4.18718100    1.42789300
 C                  0.70984500   -4.18717500    1.42789000
 C                  0.69759800   -4.49430900    3.82462200
 C                 -0.69753600   -4.49431600    3.82462400
 C                 -1.29083100   -4.02454400    0.09967800
 C                  1.29087800   -4.02453500    0.09967400
 H                  1.24070000   -4.63177000    4.75357400
 H                 -1.24063300   -4.63178200    4.75357800
 S                  0.00002200   -4.28944100   -1.11528900
 C                 -0.69428100    6.67035800    0.14627300
 C                  0.69420900    6.67036500    0.14627400
 C                  1.41896800    5.93214000   -0.80750300
 C                  0.69316200    5.41723500   -1.89409400
 C                 -0.69321800    5.41722700   -1.89409500
 C                 -1.41903100    5.93212600   -0.80750500
 H                 -1.22221300    7.17714300    0.94791000
 H                  1.22213400    7.17715500    0.94791100
 H                  1.20656000    4.85475500   -2.66580500
 H                 -1.20661000    4.85474300   -2.66580600
 C                 -4.67569400    3.33233900   -0.02664900
 C                 -2.76263900    5.37376900   -0.53638700
 H                 -2.44374600    5.30674500    1.59691900
 H                 -4.06224600    3.57437700    2.03413700
 C                  2.76258100    5.37379700   -0.53638300
 C                  4.67565500    3.33238500   -0.02664300
 H                  2.44368700    5.30677000    1.59692200
 H                  4.06220200    3.57441800    2.03414300
 C                 -6.06035000    1.93185700    2.55109600
 C                 -5.82092900   -0.87461200    2.40747900
 C                 -1.40101800   -4.34887900    2.63300800
 C                  1.40107400   -4.34886500    2.63300300
 C                  4.61454600   -1.89347100   -2.83684900
 C                  2.63879400   -3.88355100   -2.79154900
 C                  6.06031000    1.93191600    2.55110800
 C                  5.82092200   -0.87455500    2.40748700
 C                 -4.61451300   -1.89351100   -2.83685000
 C                 -2.63873600   -3.88356700   -2.79154400
 H                 -6.20267800    3.00539200    2.59261000
 H                 -5.78344700   -1.95613600    2.35173700
 H                 -2.48171500   -4.40797000    2.64540900
 H                  2.48177300   -4.40794600    2.64540100
 H                  5.78345400   -1.95608000    2.35174300
 H                 -5.41761600   -1.16724500   -2.85917600
 H                 -1.92255900   -4.69489200   -2.78912800
 H                  6.20262300    3.00545200    2.59262300
 H                  1.92262800   -4.69488600   -2.78913500
 H                  5.41764100   -1.16719600   -2.85917300



92
[8]C(ITN)4(PP)4 -- Singlet
 C                 -4.87441400    3.59506600    0.62630400
 C                 -5.32267000    2.29837500    0.60693400
 C                 -4.74986600    2.15688100   -1.73356700
 C                 -4.31104100    3.45585900   -1.70438900
 H                 -4.71144300    1.61870000   -2.67497900
 H                 -3.91630800    3.87834000   -2.62075100
 C                 -0.89356900   -3.95928700   -1.74083300
 C                 -2.14756100   -3.34438200   -1.98204600
 C                 -1.72932000   -3.45079000   -4.35909100
 C                 -0.50550800   -4.07291700   -4.12209800
 C                 -0.60194100   -4.10698800   -0.31130300
 C                 -2.92226500   -3.09689600   -0.77118200
 H                 -2.05680400   -3.26568100   -5.37666100
 H                  0.12161200   -4.37453700   -4.95421000
 S                 -2.15291100   -3.97457900    0.59321400
 C                  5.48292200   -0.80202300   -0.62968400
 C                  4.81031200   -2.05788600   -0.59016800
 C                  5.94513300   -2.73392400   -2.61346200
 C                  6.62642000   -1.51036500   -2.64359500
 C                  5.14743400    0.06161900    0.46925500
 C                  3.95753600   -2.22164800    0.57568400
 H                  6.13884200   -3.48188200   -3.37467400
 H                  7.35395400   -1.31760600   -3.42530400
 S                  4.27746600   -0.87186400    1.70490000
 C                  2.61984000    5.87799000    1.45067900
 C                  1.38620400    6.47242800    1.31135800
 C                  1.53322800    6.22456500   -1.06611700
 C                  2.77072600    5.63677300   -0.92862300
 H                  1.12872500    6.31796900   -2.06662800
 H                  3.27141900    5.30343800   -1.82912400
 C                  5.32094600    2.30189500   -0.60715700
 C                  4.87179200    3.59827700   -0.62643400
 C                  4.30870300    3.45858400    1.70429400
 C                  4.74845500    2.15991800    1.73338800
 H                  3.91375200    3.88075300    2.62070600
 H                  4.71049100    1.62167700    2.67478400
 C                 -4.80894100   -2.06095100    0.59006900
 C                 -5.48236500   -0.80552500    0.62950900
 C                 -6.62538400   -1.51445500    2.64347700
 C                 -5.94333100   -2.73759200    2.61340200
 C                 -3.95603000   -2.22421500   -0.57575600
 C                 -5.14745400    0.05827300   -0.46947300
 H                 -7.35302300   -1.32210500    3.42518900
 H                 -6.13656000   -3.48562500    3.37466100
 S                 -4.27676200   -0.87466200   -1.70502700
 C                  0.89629500   -3.95870300    1.74101600
 C                  2.14989800   -3.34296400    1.98212500
 C                  1.73190800   -3.44959300    4.35920400
 C                  0.50850000   -4.07255400    4.12231700
 C                  0.60467500   -4.10661100    0.31150100
 C                  2.92435500   -3.09500100    0.77120300
 H                  2.05934600   -3.26424400    5.37674500
 H                 -0.11834900   -4.37458500    4.95448400
 S                  2.15551300   -3.97327800   -0.59309900
 C                 -2.77466600    5.63493400    0.92871000
 C                 -1.53754800    6.22351100    1.06626900
 C                 -0.72790000    6.52103200   -0.05680100
 C                 -1.39063500    6.47162400   -1.31118600
 C                 -2.62388100    5.87639300   -1.45057300
 C                 -3.29570700    5.29119500   -0.34449700
 H                 -3.27515600    5.30121100    1.82917900
 H                 -1.13312600    6.31710600    2.06679400
 H                 -0.89118200    6.83411800   -2.20247100
 H                 -3.04774800    5.79518600   -2.44521600
 C                 -5.15487600    1.47023300   -0.54651700
 C                 -4.23093100    4.19242300   -0.49064200
 H                 -4.95133800    4.14213500    1.55869100
 H                 -5.68276700    1.87435300    1.53264700
 C                  0.72341200    6.52149000    0.05698800
 C                  3.29201900    5.29329600    0.34455000
 H                  0.88654300    6.83455300    2.20267600
 H                  3.04379000    5.79701000    2.44530600
 C                  4.22799100    4.19514600    0.49058700
 C                  5.15386200    1.47359200    0.54628700
 H                  5.68124300    1.87817400   -1.53292300
 H                  4.94825200    4.14543700   -1.55880600
 C                 -6.40867900   -0.56039000    1.66230600
 C                 -5.05234100   -3.01573700    1.58483800
 C                 -2.55523000   -3.09388100   -3.29596000
 C                 -0.08815200   -4.33319000   -2.81707300
 C                  0.09122000   -4.33313400    2.81733000
 C                  2.55749900   -3.09215700    3.29600300
 C                  5.05432100   -3.01257600   -1.58488200
 C                  6.40910600   -0.55638000   -1.66248100
 H                  4.58981800   -3.98946700   -1.53474300
 H                  6.99804600    0.35141300   -1.66006300
 H                 -0.83904800   -4.86101300    2.65530700
 H                  3.53135900   -2.66428200    3.49826800
 H                 -3.52935900   -2.66665800   -3.49830900
 H                  0.84246700   -4.86042700   -2.65495800
 H                 -4.58720800   -3.99233200    1.53476100
 H                 -6.99816700    0.34705000    1.65984500

92
[8]C(ITN)4(PP)4 -- Triplet
 C                 -4.91664700    3.57691400    0.73246400
 C                 -5.35114700    2.26521000    0.65355000
 C                 -4.79020000    2.23535400   -1.68018000
 C                 -4.33152000    3.53693700   -1.58573700
 H                 -4.73650900    1.73369000   -2.64127600
 H                 -3.89442900    3.99136400   -2.46776300
 C                 -0.87214300   -3.96491300   -1.74694200
 C                 -2.11980600   -3.33500200   -2.00253400
 C                 -1.65550800   -3.40013000   -4.37291100
 C                 -0.43968300   -4.04101400   -4.12259500
 C                 -0.60302300   -4.12602000   -0.32111400
 C                 -2.91295600   -3.10491600   -0.81423400
 H                 -1.95974500   -3.19542000   -5.39399500
 H                  0.19858600   -4.33569400   -4.94866400
 S                 -2.15475700   -3.94812900    0.56621300
 C                  5.57570600   -0.84312300   -0.50105700
 C                  4.88731600   -2.09975500   -0.45833400
 C                  6.16977600   -2.86953500   -2.35588300
 C                  6.86082400   -1.64120000   -2.39126700
 C                  5.16543800    0.06376800    0.51141900
 C                  3.94773900   -2.20191600    0.62410000
 H                  6.41967800   -3.64862000   -3.06802900
 H                  7.64309600   -1.48873100   -3.12780900
 S                  4.07173200   -0.74653100    1.62772800
 C                  2.79426500    6.08073600    1.20955900
 C                  1.53986200    6.67093500    1.12680400
 C                  1.36278800    5.97236300   -1.15451700
 C                  2.61251300    5.38018200   -1.07048900
 H                  0.79647100    5.85040300   -2.07106800
 H                  2.96815100    4.82425500   -1.92974800
 C                  5.35141800    2.26469000   -0.65356900
 C                  4.91702100    3.57642500   -0.73254300
 C                  4.33183600    3.53658200    1.58564300
 C                  4.79040600    2.23496400    1.68014400
 H                  3.89476100    3.99107700    2.46764200
 H                  4.73665000    1.73334200    2.64125800
 C                 -4.88737500   -2.09925700    0.45852100
 C                 -5.57561000   -0.84254100    0.50124200
 C                 -6.86059700   -1.64032600    2.39165900
 C                 -6.16971400   -2.86875400    2.35626700
 C                 -3.94793000   -2.20160400   -0.62400900
 C                 -5.16535600    0.06423600   -0.51133700
 H                 -7.64275600   -1.48770600    3.12829000
 H                 -6.41963100   -3.64776100    3.06849300
 S                 -4.07178000   -0.74622100   -1.62766000
 C                  0.87161100   -3.96474800    1.74686200
 C                  2.11931600   -3.33494600    2.00251000
 C                  1.65476500   -3.39976800    4.37284600
 C                  0.43888200   -4.04052100    4.12247300
 C                  0.60259600   -4.12600100    0.32103700
 C                  2.91261400   -3.10506600    0.81426900
 H                  1.95891900   -3.19498200    5.39394000
 H                 -0.19951700   -4.33502100    4.94850600
 S                  2.15439700   -3.94821800   -0.56620900
 C                 -2.61199600    5.38048600    1.07030600
 C                 -1.36221500    5.97255200    1.15430100
 C                 -0.74023400    6.51935700    0.02082900
 C                 -1.53922900    6.67103100   -1.12705300
 C                 -2.79369100    6.08095100   -1.20977500
 C                 -3.30567100    5.30764800   -0.15015600
 H                 -2.96768400    4.82463400    1.92959200
 H                 -0.79590600    5.85058200    2.07085500
 H                 -1.13730400    7.17988600   -1.99761300
 H                 -3.34521500    6.15200500   -2.14164800
 C                 -5.19352300    1.51249400   -0.53365300
 C                 -4.27834900    4.21073600   -0.34996600
 H                 -4.98680300    4.08454400    1.68848300
 H                 -5.68853700    1.78433500    1.56152000
 C                  0.74085600    6.51928400   -0.02107400
 C                  3.30617600    5.30733400    0.14997900
 H                  1.13798100    7.17986900    1.99733800
 H                  3.34579100    6.15178000    2.14143200
 C                  4.27875100    4.21034100    0.34984700
 C                  5.19371100    1.51202800    0.53365800
 H                  5.68878400    1.78376200   -1.56151700
 H                  4.98724200    4.08401300   -1.68858000
 C                 -6.57956600   -0.64436100    1.48004200
 C                 -5.20500900   -3.10164800    1.39418000
 C                 -2.49787800   -3.05480700   -3.32358600
 C                 -0.04976100   -4.32779000   -2.81738800
 C                  0.04906100   -4.32739000    2.81725500
 C                  2.49728600   -3.05465900    3.32357100
 C                  5.20493100   -3.10224400   -1.39389300
 C                  6.57981400   -0.64514200   -1.47974500
 H                  4.72530800   -4.07224600   -1.33847200
 H                  7.16232300    0.26771800   -1.47857700
 H                 -0.87241500   -4.86856700    2.64712600
 H                  3.46281800   -2.61065000    3.53271700
 H                 -3.46338100   -2.61071500   -3.53268300
 H                  0.87164900   -4.86908800   -2.64731000
 H                 -4.72550900   -4.07171100    1.33876600
 H                 -7.16194100    0.26858700    1.47889400



89
[8]C(ITN)3(PP)5 -- Singlet
 C                 -4.22145100    5.08400800    0.63585100
 C                 -5.35680900    4.28107700    0.62545500
 C                 -4.70177400    3.38714100   -1.49137400
 C                 -3.57483000    4.19192200   -1.48540400
 H                 -4.81524900    2.68570600   -2.30877200
 H                 -2.86410400    4.08157800   -2.29628300
 C                 -4.39784800   -3.39007500    1.48339100
 C                 -5.32074700   -2.35779800    1.51714400
 C                 -6.18338800   -3.05426700   -0.59940700
 C                 -5.25092100   -4.08508100   -0.63884000
 H                 -6.88330200   -2.95499900   -1.42252500
 H                 -5.24500100   -4.75768000   -1.49093100
 C                  3.28828800   -3.74873700   -1.09852000
 C                  2.19301300   -4.68184200   -1.27602000
 C                  3.15156400   -5.38288300   -3.37890000
 C                  4.22283200   -4.45206300   -3.20891100
 C                  3.18925800   -3.00497200    0.07902700
 C                  1.26058100   -4.63484300   -0.23796800
 H                  3.13560000   -6.01057000   -4.26402200
 H                  4.99301400   -4.39110300   -3.97093900
 S                  1.76310500   -3.47836100    0.95428800
 C                  4.24745900    3.10982200   -0.53295200
 C                  3.39560000    4.27894900   -0.65474400
 C                  4.93900900    5.20664200   -2.26602300
 C                  5.76097700    4.04138800   -2.16390000
 C                  3.76132100    2.17106100    0.37463700
 C                  2.24989600    4.20576500    0.14320000
 H                  5.24462900    6.00907300   -2.92965400
 H                  6.66576500    3.98186600   -2.76017100
 S                  2.26728200    2.73059900    1.05689700
 C                  4.17441500   -1.31138200    1.74034400
 C                  4.32537600    0.12541500    1.82193800
 C                  4.80195300   -0.06499500    4.17869500
 C                  4.66207000   -1.48656700    4.09682200
 C                  3.81541700   -1.75231100    0.46491800
 C                  4.09612500    0.77185500    0.60878600
 H                  5.04872900    0.38442100    5.13518200
 H                  4.81022500   -2.08193700    4.99188900
 S                  3.71157100   -0.39692600   -0.62479600
 C                 -6.77589600   -0.15125400   -1.04078300
 C                 -6.64634600    1.21425200   -1.25014500
 C                 -6.54635300    1.56716800    1.10697600
 C                 -6.71740000    0.20615800    1.31690900
 H                 -6.41264700    2.20544200    1.97329400
 H                 -6.75965700   -0.15655200    2.33798600
 C                 -1.23382300    5.16399800    1.08984600
 C                  0.13363600    4.97548400    1.22742500
 C                  0.97456800    4.92842800    0.10092500
 C                  0.41915600    5.32226900   -1.13057900
 C                 -0.94625600    5.53686300   -1.25766800
 C                 -1.82082100    5.34229800   -0.17410400
 H                 -1.86489700    5.04308300    1.96360700
 H                  0.54076000    4.75331900    2.20872800
 H                  1.03856000    5.33243800   -2.01996100
 H                 -1.34995600    5.75799800   -2.24026800
 C                 -0.97069900   -4.86110200   -1.28728600
 C                 -2.34655700   -4.76254400   -1.13639400
 C                 -2.95236900   -4.86769100    0.12716100
 C                 -2.13906300   -5.29634200    1.19066600
 C                 -0.76163000   -5.39217300    1.04659400
 C                 -0.13969800   -5.06862400   -0.17272300
 H                 -2.58115900   -5.48012000    2.16449400
 H                 -0.14936500   -5.64144100    1.90757900
 H                 -0.52596300   -4.62037800   -2.24630900
 H                 -2.93829500   -4.44606500   -1.98855200
 C                 -6.67345900   -0.70560300    0.24721100
 C                 -6.36561600    2.08907900   -0.18570000
 H                 -6.81785600   -0.79915300   -1.90913200
 H                 -6.64042900    1.58204300   -2.27035200
 H                 -6.04823600    4.34661500    1.45919200
 H                 -4.05667900    5.75055300    1.47664900
 C                 -5.56504200    3.32342400   -0.38472300
 C                 -3.24443700    4.97658300   -0.36954600
 C                 -4.26151500   -4.20882600    0.35188600
 C                 -6.16236600   -2.08867600    0.42458700
 H                 -3.66915100   -3.45255700    2.28365900
 H                 -5.26721600   -1.66218200    2.34549400
 C                  4.63998900    0.72680400    3.07676000
 C                  4.35546800   -2.10056000    2.91451900
 C                  5.43383900    3.01861100   -1.31806800
 C                  3.78975500    5.33045900   -1.53445700
 C                  4.29809000   -3.65539400   -2.09977600
 C                  2.16207100   -5.50241500   -2.44204700
 H                  3.18732500    6.22981800   -1.59761400
 H                  6.06577000    2.14198500   -1.22166900
 H                  4.75500500    1.80378500    3.13367800
 H                  4.26025300   -3.17896000    2.85098100
 H                  5.12157800   -2.96302900   -1.96158300
 H                  1.36293800   -6.22541300   -2.56415500

89
[8]C(ITN)3(PP)5 -- Triplet
 C                 -4.23132200    4.86296900    0.66121700
 C                 -5.36866200    4.06471600    0.66608900
 C                 -4.79119700    3.23530200   -1.49899000
 C                 -3.66110100    4.03370200   -1.50674700
 H                 -4.93666400    2.56071400   -2.33373200
 H                 -2.98363000    3.94445200   -2.34751900
 C                 -4.29431300   -3.57487700    1.30709200
 C                 -5.27813000   -2.60305500    1.38492100
 C                 -6.01342200   -3.16477600   -0.81663500
 C                 -5.01940300   -4.13133900   -0.90146800
 H                 -6.68461400   -3.03995100   -1.65947100
 H                 -4.94072600   -4.72828600   -1.80471000
 C                  3.47103300   -3.30672200   -1.08297900
 C                  2.40837500   -4.20808500   -1.40997000
 C                  3.33140900   -4.46239700   -3.63139200
 C                  4.37909400   -3.58437600   -3.30463300
 C                  3.38656800   -2.79215700    0.26845100
 C                  1.51540000   -4.45544200   -0.33262100
 H                  3.29970900   -4.91616900   -4.61668000
 H                  5.14751500   -3.36433700   -4.03779400
 S                  2.10937100   -3.68972300    1.13808900
 C                  4.10120300    2.87231000   -0.64974500
 C                  3.25957200    4.00397400   -0.88979000
 C                  4.53322100    4.48806600   -2.89193300
 C                  5.34607700    3.36643900   -2.66039400
 C                  3.78249700    2.16681800    0.57266000
 C                  2.26066500    4.19631100    0.11202800
 H                  4.72789900    5.12420900   -3.74930200
 H                  6.15790600    3.13665500   -3.34194900
 S                  2.56051400    3.10664800    1.46926500
 C                  3.75201000   -1.15138400    2.16882400
 C                  3.83151500    0.26030400    2.24928100
 C                  3.44266200    0.13634900    4.62947100
 C                  3.37054400   -1.25502600    4.55107300
 C                  3.93640800   -1.65836800    0.81505000
 C                  4.11720000    0.89583000    0.97091900
 H                  3.34014000    0.63175500    5.58912300
 H                  3.21297000   -1.84172300    5.44985500
 S                  4.68255000   -0.36185700   -0.18223000
 C                 -6.82382800   -0.31530300   -1.09170700
 C                 -6.72500900    1.05769200   -1.25880800
 C                 -6.53487700    1.33221100    1.10230500
 C                 -6.67367300   -0.03770700    1.27111000
 H                 -6.37622100    1.94235000    1.98457100
 H                 -6.66704000   -0.43137900    2.28107800
 C                 -1.24501000    5.07665600    1.03942500
 C                  0.12400100    4.92814900    1.16247100
 C                  0.96309800    4.82313800    0.02564500
 C                  0.36062900    5.12586100   -1.21991900
 C                 -1.00739900    5.29719800   -1.33098300
 C                 -1.86526500    5.16104300   -0.22239100
 H                 -1.85250100    5.00794500    1.93510400
 H                  0.54245100    4.79256100    2.15457800
 H                  0.94565800    5.09842500   -2.12860200
 H                 -1.42702700    5.45312100   -2.31900700
 C                 -0.68919600   -4.60518800   -1.46408600
 C                 -2.06903700   -4.57888500   -1.34377800
 C                 -2.70707000   -4.83146500   -0.11602400
 C                 -1.89914600   -5.31052400    0.93291700
 C                 -0.51979400   -5.33641400    0.82186000
 C                  0.13062300   -4.88218100   -0.34886600
 H                 -2.35780400   -5.60457700    1.87150600
 H                  0.07371500   -5.65198200    1.67437200
 H                 -0.24252400   -4.25172400   -2.38508000
 H                 -2.65156000   -4.21047900   -2.18127100
 C                 -6.65001100   -0.91344600    0.17000100
 C                 -6.40823900    1.89985600   -0.17755700
 H                 -6.89925300   -0.93036700   -1.98099700
 H                 -6.76993800    1.46048600   -2.26477900
 H                 -6.03108300    4.10755200    1.52456500
 H                 -4.04099900    5.50691000    1.51385000
 C                 -5.61673800    3.13922500   -0.36550400
 C                 -3.28560400    4.78298900   -0.37895400
 C                 -4.05893700   -4.27832000    0.11515200
 C                 -6.08601000   -2.28287400    0.27955400
 H                 -3.59787600   -3.66738500    2.13294400
 H                 -5.30146300   -1.98558600    2.27405000
 C                  3.68015500    0.89472500    3.48654100
 C                  3.53098500   -1.90106200    3.32804000
 C                  5.14062600    2.57264800   -1.54178900
 C                  3.50868100    4.81196100   -2.02092800
 C                  4.45360400   -3.01759800   -2.04002300
 C                  2.35929600   -4.77956000   -2.70103400
 H                  2.93431600    5.71616200   -2.17770700
 H                  5.81391900    1.74783600   -1.34202000
 H                  3.78980200    1.96889200    3.56987800
 H                  3.52742300   -2.98327200    3.29043200
 H                  5.29496500   -2.38299600   -1.79016300
 H                  1.58501800   -5.49837700   -2.94178600


86
[8]C(ITN)2(PP)6 -- Singlet
 C                 -2.17420200   -4.42756100   -1.80736400
 C                 -3.48971700   -3.98896300   -1.77721400
 C                 -3.82861700   -5.14060900    0.29377600
 C                 -2.51215900   -5.58571200    0.25960600
 H                 -4.46512300   -5.43314900    1.12309100
 H                 -2.15197200   -6.22467300    1.05956100
 C                 -5.51376400    2.71418500   -0.86518400
 C                 -6.08904400    1.46421900   -1.04453400
 C                 -6.74941400    1.43628300    1.25547900
 C                 -6.16768300    2.68524900    1.43708200
 H                 -7.23860500    0.95536600    2.09663200
 H                 -6.21090800    3.15220900    2.41614700
 C                  1.63576000    4.38314600   -0.94593700
 C                  0.36368100    4.89952000   -0.74964700
 C                  0.74841700    4.97510600    1.61330300
 C                  2.02047900    4.45039200    1.42363800
 H                  0.42453900    5.21454400    2.62081400
 H                  2.66181600    4.27826800    2.28235800
 C                  4.95318800   -1.51854300    1.14375500
 C                  4.38899300   -2.85425600    1.12005600
 C                  5.57039800   -3.37151700    3.16192200
 C                  6.10869600   -2.04662600    3.19430900
 C                  4.52979400   -0.72539800    0.07951000
 C                  3.52116800   -3.06103500    0.04621100
 H                  5.84208600   -4.06865500    3.94798300
 H                  6.76983300   -1.76782800    4.00854600
 S                  3.45470600   -1.63563200   -0.94006300
 C                  4.38901600    2.85424100   -1.12005300
 C                  4.95320400    1.51852400   -1.14374800
 C                  6.10872300    2.04659900   -3.19429900
 C                  5.57043300    3.37149400   -3.16191400
 C                  3.52118600    3.06102400   -0.04621200
 C                  4.52980000    0.72538300   -0.07950600
 H                  6.76986000    1.76779700   -4.00853300
 H                  5.84212700    4.06862900   -3.94797500
 S                  3.45472000    1.63562500    0.94006800
 C                 -6.08904700   -1.46419800    1.04453900
 C                 -5.51377300   -2.71416600    0.86518700
 C                 -6.16769900   -2.68522700   -1.43707700
 C                 -6.74942400   -1.43625800   -1.25547200
 H                 -6.21092900   -3.15218500   -2.41614200
 H                 -7.23861600   -0.95533900   -2.09662300
 C                  0.74839400   -4.97510300   -1.61331200
 C                  2.02045800   -4.45039300   -1.42364600
 C                  2.45338000   -4.05018400   -0.14757500
 C                  1.63574000   -4.38315700    0.94593000
 C                  0.36365900   -4.89952700    0.74963800
 C                 -0.15022600   -5.11275200   -0.54092400
 H                  0.42451500   -5.21453600   -2.62082400
 H                  2.66179500   -4.27826700   -2.28236600
 H                  1.94090400   -4.09641200    1.94590900
 H                 -0.28822500   -4.99971800    1.61033600
 C                 -2.17418000    4.42757200    1.80735800
 C                 -3.48969700    3.98897800    1.77721100
 C                 -4.31410700    4.24001600    0.66947000
 C                 -3.82859500    5.14061900   -0.29378200
 C                 -2.51213600    5.58571700   -0.25961500
 C                 -1.62076300    5.14443400    0.73474600
 H                 -4.46510200    5.43315900   -1.12309700
 H                 -2.15194800    6.22467500   -1.05957300
 H                 -1.53295700    4.07152700    2.60574500
 H                 -3.82596100    3.30720600    2.55062400
 C                 -6.60923300   -0.74128200   -0.04073000
 C                 -5.42890800   -3.29585200   -0.40884900
 H                 -5.97562100   -0.98013000    2.00806700
 H                 -4.97497700   -3.15978300    1.69433500
 H                 -3.82597900   -3.30718700   -2.55062500
 H                 -1.53297800   -4.07151600   -2.60575100
 C                 -4.31412600   -4.24000100   -0.66947300
 C                 -1.62078600   -5.14442900   -0.73475500
 C                 -6.60923000    0.74130600    0.04073700
 C                 -5.42889300    3.29587100    0.40885000
 H                 -4.97496900    3.15979900   -1.69433400
 H                 -5.97562300    0.98015000   -2.00806200
 C                  2.45340000    4.05017700    0.14756900
 C                 -0.15020400    5.11275200    0.54091400
 H                 -0.28820300    4.99970800   -1.61034500
 H                  1.94092300    4.09639600   -1.94591500
 C                  4.73422900    3.77179800   -2.15662600
 C                  5.81521700    1.13963900   -2.21483300
 C                  4.73419600   -3.77181600    2.15663000
 C                  5.81520000   -1.13966400    2.21484200
 H                  6.23339200    0.13871400   -2.22815800
 H                  4.34282400    4.78282800   -2.12608400
 H                  4.34278600   -4.78284400    2.12608600
 H                  6.23338100   -0.13874100    2.22817000

86
[8]C(ITN)2(PP)6 -- Triplet
 C                 -2.22726400   -4.18918600   -1.82167500
 C                 -3.56415800   -3.82368300   -1.78563300
 C                 -3.83268100   -4.99672400    0.28468900
 C                 -2.49397600   -5.36608100    0.24662000
 H                 -4.44972600   -5.32766300    1.11420400
 H                 -2.09742100   -5.98863300    1.04210500
 C                 -5.66157400    2.68482500   -0.86490100
 C                 -6.28119600    1.45700400   -1.04737700
 C                 -6.92516600    1.43691100    1.25710000
 C                 -6.29848400    2.66298500    1.44194800
 H                 -7.42373600    0.96780300    2.09938900
 H                 -6.31867100    3.12484100    2.42413600
 C                  1.66548400    4.15419600   -0.89261000
 C                  0.37768600    4.62762600   -0.70561100
 C                  0.71410200    4.64284200    1.66923100
 C                  1.99699100    4.15324700    1.49180000
 H                  0.36835300    4.85405700    2.67558100
 H                  2.62860000    3.98843700    2.35876900
 C                  5.08711900   -1.50973700    1.19605400
 C                  4.44657900   -2.79520200    1.13949600
 C                  5.39185200   -3.34090500    3.29724700
 C                  5.97113500   -2.06391400    3.37502600
 C                  4.85994100   -0.70793800    0.05477000
 C                  3.63336300   -2.95472400   -0.02694200
 H                  5.53990000   -4.04865400    4.10591500
 H                  6.55035900   -1.79274500    4.25187400
 S                  3.87845600   -1.63795400   -1.13958200
 C                  4.44675300    2.79508600   -1.13950100
 C                  5.08722300    1.50959100   -1.19605900
 C                  5.97121300    2.06369600   -3.37506400
 C                  5.39199800    3.34071200   -3.29728700
 C                  3.63355000    2.95464500    0.02694700
 C                  4.86000600    0.70781100   -0.05476400
 H                  6.55039600    1.79248600   -4.25192600
 H                  5.54005400    4.04844100   -4.10597300
 S                  3.87866000    1.63791500    1.13963800
 C                 -6.28126200   -1.45681000    1.04738400
 C                 -5.66169800   -2.68465900    0.86490500
 C                 -6.29861300   -2.66278900   -1.44194200
 C                 -6.92523900   -1.43668600   -1.25709200
 H                 -6.31882200   -3.12464200   -2.42413100
 H                 -7.42378800   -0.96755400   -2.09938000
 C                  0.71389100   -4.64287700   -1.66923400
 C                  1.99678900   -4.15330500   -1.49180200
 C                  2.48062100   -3.81705800   -0.20805000
 C                  1.66528200   -4.15425200    0.89260700
 C                  0.37747400   -4.62765600    0.70560700
 C                 -0.16382900   -4.80847700   -0.58091200
 H                  0.36813800   -4.85408100   -2.67558400
 H                  2.62839900   -3.98850600   -2.35877000
 H                  1.99175600   -3.90712600    1.89526600
 H                 -0.26129700   -4.73499200    1.57516600
 C                 -2.22707000    4.18922800    1.82167100
 C                 -3.56397600    3.82377000    1.78563000
 C                 -4.37152800    4.12527500    0.67730500
 C                 -3.83246200    4.99681900   -0.28469100
 C                 -2.49374500    5.36613100   -0.24662400
 C                 -1.63141300    4.87900800    0.75318500
 H                 -4.44949800    5.32778200   -1.11420400
 H                 -2.09717000    5.98867200   -1.04210900
 H                 -1.61031700    3.79971400    2.62359200
 H                 -3.93995800    3.16031200    2.55649900
 C                 -6.80848100   -0.74120300   -0.03972200
 C                 -5.53875000   -3.24866800   -0.41401800
 H                 -6.18993200   -0.97590000    2.01468800
 H                 -5.11437100   -3.11549100    1.69618200
 H                 -3.94011800   -3.16021100   -2.55650000
 H                 -1.61049800   -3.79969100   -2.62359700
 C                 -4.37171800   -4.12516000   -0.67730600
 C                 -1.63162900   -4.87898500   -0.75319000
 C                 -6.80844600    0.74142300    0.03973000
 C                 -5.53859700    3.24882900    0.41402100
 H                 -5.11423200    3.11563200   -1.69618000
 H                 -6.18989100    0.97609000   -2.01468200
 C                  2.48081800    3.81699100    0.20804800
 C                 -0.16361400    4.80846000    0.58090800
 H                 -0.26108200    4.73497500   -1.57517100
 H                  1.99195600    3.90706500   -1.89526900
 C                  4.63504000    3.70858900   -2.18952700
 C                  5.83140100    1.15061500   -2.33900300
 C                  4.63485100   -3.70873100    2.18950400
 C                  5.83135000   -1.15081500    2.33898200
 H                  6.30531000    0.17643200   -2.38424900
 H                  4.20635700    4.70226400   -2.12433100
 H                  4.20612700   -4.70238800    2.12430300
 H                  6.30531600   -0.17666000    2.38422600



83
[8]C(ITN)(PP)7 -- Singlet
 C                 -0.08360200   -4.69754000   -1.56534100
 C                 -1.45938200   -4.75761400   -1.40304200
 C                 -1.16382700   -5.73421200    0.76177300
 C                  0.21543500   -5.68598300    0.59253100
 H                 -1.57106000   -6.14601500    1.68002500
 H                  0.85315900   -6.07450300    1.37986700
 C                 -5.97536500    0.69348300   -0.81041600
 C                 -5.97536600   -0.69347900   -0.81041600
 C                 -6.41020100   -0.69510200    1.54214400
 C                 -6.41020100    0.69510500    1.54214400
 H                 -6.59145200   -1.22240000    2.47348300
 H                 -6.59145200    1.22240400    2.47348300
 C                 -0.08359800    4.69754000   -1.56534100
 C                 -1.45937800    4.75761400   -1.40304200
 C                 -1.16382300    5.73421200    0.76177300
 C                  0.21543900    5.68598300    0.59253100
 H                 -1.57105600    6.14601600    1.68002500
 H                  0.85316300    6.07450300    1.37986800
 C                  5.80487000    0.72541200    0.47932800
 C                  5.80486900   -0.72541600    0.47932800
 C                  7.44620800   -0.71474200    2.25051300
 C                  7.44620900    0.71473600    2.25051300
 C                  4.90601100    1.27260400   -0.43698400
 C                  4.90600900   -1.27260600   -0.43698400
 H                  8.09930000   -1.24077800    2.93942600
 H                  8.09930200    1.24077200    2.93942600
 S                  4.11000600   -0.00000100   -1.30577100
 C                  2.74261400    4.08109800    0.68155800
 C                  3.76804900    3.14728700    0.70467800
 C                  3.83527800    3.17201200   -1.69493400
 C                  2.81968700    4.11956200   -1.71111800
 H                  4.25489500    2.81971500   -2.63197100
 H                  2.47831300    4.50263500   -2.66689200
 C                 -4.60626500   -3.08864500    1.49374400
 C                 -3.59567600   -4.02925300    1.34774800
 C                 -4.40109700   -4.55440800   -0.84513700
 C                 -5.41730700   -3.61859800   -0.69544400
 H                 -4.33568900   -5.12382400   -1.76709700
 H                 -6.12915200   -3.47872800   -1.50280900
 C                  2.81968400   -4.11956300   -1.71111800
 C                  3.83527500   -3.17201300   -1.69493400
 C                  4.25991700   -2.59095100   -0.48839000
 C                  3.76804600   -3.14728800    0.70467800
 C                  2.74261000   -4.08109900    0.68155700
 C                  2.17001200   -4.51299800   -0.52772100
 H                  2.47831000   -4.50263600   -2.66689300
 H                  4.25489200   -2.81971700   -2.63197100
 H                  4.08751300   -2.73328700    1.65473300
 H                  2.28914800   -4.36590700    1.62431200
 C                 -3.59567300    4.02925400    1.34774800
 C                 -4.60626300    3.08864700    1.49374400
 C                 -5.46627700    2.77575100    0.42927400
 C                 -5.41730400    3.61860000   -0.69544400
 C                 -4.40109400    4.55441000   -0.84513700
 C                 -3.39739000    4.69436500    0.12850800
 H                 -6.12914900    3.47873100   -1.50280900
 H                 -4.33568500    5.12382600   -1.76709700
 H                 -2.85398600    4.12183200    2.13392000
 H                 -4.61624000    2.47736100    2.38939100
 C                 -5.46627900   -2.77574800    0.42927400
 C                 -3.39739400   -4.69436300    0.12850800
 H                 -4.61624200   -2.47735800    2.38939100
 H                 -2.85398900   -4.12183100    2.13392000
 H                 -2.09182400   -4.32604000   -2.17115200
 H                  0.30427500   -4.21943200   -2.45730700
 C                 -2.03109400   -5.17618100   -0.19184100
 C                  0.79146100   -5.06348400   -0.52992900
 C                 -6.07122300   -1.42065700    0.38636000
 C                 -6.07122200    1.42066100    0.38636000
 H                 -5.73024600    1.20740800   -1.73313100
 H                 -5.73024700   -1.20740500   -1.73313100
 C                  0.79146400    5.06348300   -0.52992900
 C                 -2.03109000    5.17618100   -0.19184100
 H                 -2.09182000    4.32604000   -2.17115200
 H                  0.30427900    4.21943100   -2.45730700
 C                  2.17001600    4.51299700   -0.52772100
 C                  4.25992000    2.59095000   -0.48839000
 H                  4.08751600    2.73328500    1.65473300
 H                  2.28915200    4.36590600    1.62431300
 C                  6.65289400   -1.42223900    1.38963000
 C                  6.65289600    1.42223400    1.38963000
 H                  6.67055300    2.50676500    1.37641800
 H                  6.67054900   -2.50677000    1.37641800

83
[8]C(ITN)(PP)7 -- Triplet
 C                 -0.13497900   -4.35000700   -1.57107200
 C                 -1.50590200   -4.46449400   -1.40347900
 C                 -1.16454700   -5.44958000    0.75200800
 C                  0.20977900   -5.34552900    0.57884300
 H                 -1.55207800   -5.88874500    1.66608100
 H                  0.86385300   -5.72331100    1.35753600
 C                 -6.22112300    0.69327800   -0.81290900
 C                 -6.22112300   -0.69327800   -0.81290900
 C                 -6.63153100   -0.69491500    1.54317900
 C                 -6.63153100    0.69491500    1.54317900
 H                 -6.80317600   -1.22151400    2.47670600
 H                 -6.80317600    1.22151300    2.47670600
 C                 -0.13497900    4.35000700   -1.57107200
 C                 -1.50590200    4.46449400   -1.40347900
 C                 -1.16454700    5.44958000    0.75200800
 C                  0.20977900    5.34552900    0.57884300
 H                 -1.55207800    5.88874500    1.66608100
 H                  0.86385300    5.72331100    1.35753600
 C                  5.94510300    0.71090900    0.65269100
 C                  5.94510300   -0.71090900    0.65269100
 C                  7.19118200   -0.69609500    2.72203600
 C                  7.19118200    0.69609500    2.72203600
 C                  5.25979200    1.26995900   -0.50355900
 C                  5.25979200   -1.26996000   -0.50355900
 H                  7.68827800   -1.23811700    3.51969400
 H                  7.68827800    1.23811800    3.51969400
 S                  5.12615000    0.00000000   -1.76845200
 C                  2.78582900    3.81526800    0.63526700
 C                  3.88512400    2.97864600    0.65607000
 C                  3.84527200    2.89584300   -1.75429300
 C                  2.76468500    3.75402800   -1.76264600
 H                  4.25594500    2.55643300   -2.69939700
 H                  2.36456800    4.07499900   -2.71824400
 C                 -4.76525600   -3.02590200    1.49843100
 C                 -3.69888300   -3.90167900    1.34864800
 C                 -4.45777000   -4.44747300   -0.85587000
 C                 -5.53095400   -3.57925600   -0.70126200
 H                 -4.35246800   -5.00141800   -1.78351700
 H                 -6.24548500   -3.47462200   -1.51152900
 C                  2.76468500   -3.75402800   -1.76264600
 C                  3.84527200   -2.89584300   -1.75429300
 C                  4.39448500   -2.40617600   -0.53904100
 C                  3.88512300   -2.97864600    0.65607000
 C                  2.78582900   -3.81526800    0.63526700
 C                  2.13914700   -4.16863300   -0.56678100
 H                  2.36456800   -4.07500000   -2.71824400
 H                  4.25594500   -2.55643300   -2.69939700
 H                  4.26736800   -2.64804200    1.61334300
 H                  2.34995000   -4.10600000    1.58444100
 C                 -3.69888300    3.90167900    1.34864800
 C                 -4.76525600    3.02590200    1.49843100
 C                 -5.63404700    2.74988800    0.43031700
 C                 -5.53095400    3.57925600   -0.70126200
 C                 -4.45777000    4.44747300   -0.85587000
 C                 -3.45107400    4.53441200    0.12131100
 H                 -6.24548500    3.47462200   -1.51152900
 H                 -4.35246800    5.00141800   -1.78351700
 H                 -2.95820300    3.95888800    2.13913800
 H                 -4.81530100    2.42610100    2.40031800
 C                 -5.63404700   -2.74988800    0.43031700
 C                 -3.45107400   -4.53441200    0.12131000
 H                 -4.81530100   -2.42610100    2.40031800
 H                 -2.95820300   -3.95888800    2.13913800
 H                 -2.15871900   -4.05316200   -2.16562000
 H                  0.22983000   -3.85409100   -2.46285300
 C                 -2.05756000   -4.92601200   -0.19771600
 C                  0.76060500   -4.69939700   -0.54531300
 C                 -6.29074100   -1.41941300    0.38659100
 C                 -6.29074100    1.41941300    0.38659100
 H                 -5.98468300    1.20501900   -1.73892600
 H                 -5.98468300   -1.20501900   -1.73892600
 C                  0.76060500    4.69939700   -0.54531300
 C                 -2.05756000    4.92601200   -0.19771600
 H                 -2.15871900    4.05316200   -2.16562000
 H                  0.22983000    3.85409100   -2.46285300
 C                  2.13914700    4.16863300   -0.56678100
 C                  4.39448500    2.40617600   -0.53904100
 H                  4.26736800    2.64804300    1.61334300
 H                  2.34995000    4.10600000    1.58444100
 C                  6.57042000   -1.40525700    1.68762100
 C                  6.57042000    1.40525700    1.68762100
 H                  6.59879100    2.48897400    1.67601700
 H                  6.59879100   -2.48897400    1.67601700



80
[8]C(TTD) -- Singlet
 C                  3.15604600    5.49740800    0.27919400
 C                  4.84127900    4.26406500    1.82864100
 C                  4.95125700    3.90782700    0.39958000
 C                  4.18007000    4.72380500   -0.39953600
 C                  5.66615000    2.84202000   -0.27919400
 C                  4.52981600    4.59418300   -1.82855500
 O                  4.24901900    5.31038100   -2.75278700
 O                  5.54027700    3.94307900    2.75295900
 C                 -5.66615000   -2.84202000   -0.27919500
 C                 -4.52981700   -4.59418300   -1.82855500
 C                 -4.18007000   -4.72380600   -0.39953600
 C                 -4.95125700   -3.90782600    0.39958000
 C                 -3.15604600   -5.49740800    0.27919400
 C                 -4.84127900   -4.26406500    1.82864100
 O                 -5.54027600   -3.94307700    2.75295900
 O                 -4.24902000   -5.31038200   -2.75278700
 C                 -5.49741000    3.15604600    0.27919200
 C                 -4.26406800    4.84128100    1.82863800
 C                 -3.90782700    4.95125700    0.39957800
 C                 -4.72380500    4.18007000   -0.39953900
 C                 -2.84201900    5.66614900   -0.27919600
 C                 -4.59418000    4.52981400   -1.82855800
 O                 -5.31037700    4.24901600   -2.75279100
 O                 -3.94308200    5.54027900    2.75295500
 C                  2.84201900   -5.66614900   -0.27919600
 C                  4.59418000   -4.52981300   -1.82855800
 C                  4.72380500   -4.18007000   -0.39953900
 C                  3.90782700   -4.95125700    0.39957800
 C                  5.49741000   -3.15604600    0.27919200
 C                  4.26406800   -4.84128100    1.82863800
 O                  3.94308300   -5.54028100    2.75295500
 O                  5.31037600   -4.24901500   -2.75279100
 C                  6.11894800    1.65561700    0.27906000
 C                  6.43866500   -0.40802700    1.82858600
 C                  6.26435400   -0.73778400    0.39956800
 C                  6.29589700    0.38446200   -0.39962800
 C                  6.01618500   -1.99698700   -0.27909600
 C                  6.45124500    0.04544500   -1.82866800
 O                  6.75890200    0.75041700   -2.75298300
 O                  6.70617500   -1.12918700    2.75290300
 C                 -6.01618500    1.99698700   -0.27909600
 C                 -6.45124500   -0.04544500   -1.82866900
 C                 -6.29589700   -0.38446200   -0.39962900
 C                 -6.26435400    0.73778400    0.39956800
 C                 -6.11894800   -1.65561700    0.27906000
 C                 -6.43866500    0.40802700    1.82858600
 O                 -6.70617500    1.12918700    2.75290300
 O                 -6.75890200   -0.75041700   -2.75298400
 C                 -1.99698700   -6.01618400   -0.27909500
 C                  0.04544400   -6.45124400   -1.82866800
 C                  0.38446200   -6.29589500   -0.39962800
 C                 -0.73778400   -6.26435200    0.39956900
 C                  1.65561700   -6.11894600    0.27905900
 C                 -0.40802600   -6.43866300    1.82858600
 O                 -1.12918500   -6.70617400    2.75290300
 O                  0.75041500   -6.75890300   -2.75298200
 C                  1.99698700    6.01618300   -0.27909500
 C                 -0.04544400    6.45124400   -1.82866800
 C                 -0.38446200    6.29589500   -0.39962800
 C                  0.73778400    6.26435200    0.39956900
 C                 -1.65561700    6.11894600    0.27906000
 C                  0.40802600    6.43866300    1.82858600
 O                  1.12918500    6.70617400    2.75290300
 O                 -0.75041600    6.75890300   -2.75298300
 S                  6.19400400   -1.73667900   -2.03349500
 S                  6.28178500    1.38571400    2.03345600
 S                  3.15185900   -5.60767900   -2.03357300
 S                  5.42159700   -3.46206600    2.03358700
 S                 -1.73668100   -6.19400400   -2.03349400
 S                  1.38571500   -6.28178400    2.03345500
 S                 -5.60768300   -3.15186300   -2.03357100
 S                 -3.46206200   -5.42159300    2.03359000
 S                 -6.19400400    1.73667900   -2.03349500
 S                 -6.28178500   -1.38571400    2.03345500
 S                 -3.15186000    5.60768000   -2.03357300
 S                 -5.42159700    3.46206500    2.03358700
 S                  1.73668000    6.19400400   -2.03349400
 S                 -1.38571500    6.28178300    2.03345500
 S                  5.60768200    3.15186200   -2.03357100
 S                  3.46206300    5.42159300    2.03358900

80
[8]C(TTD) -- Triplet
 C                  0.64905600    6.30677700    0.27691500
 C                  2.68562500    5.85531300    1.82789900
 C                  2.93194700    5.58365400    0.40236800
 C                  1.87504000    6.02143900   -0.40236800
 C                  4.00061300    4.91851700   -0.27691500
 C                  2.24130800    6.03935500   -1.82789900
 O                  1.69586600    6.56328600   -2.76333600
 O                  3.44178600    5.84010300    2.76333600
 C                 -4.00061300   -4.91851700   -0.27691500
 C                 -2.24130800   -6.03935500   -1.82789900
 C                 -1.87504000   -6.02143900   -0.40236800
 C                 -2.93194700   -5.58365400    0.40236800
 C                 -0.64905600   -6.30677700    0.27691500
 C                 -2.68562500   -5.85531300    1.82789900
 O                 -3.44178600   -5.84010300    2.76333600
 O                 -1.69586600   -6.56328600   -2.76333600
 C                 -6.30677700    0.64905600    0.27691500
 C                 -5.85531300    2.68562500    1.82789900
 C                 -5.58365400    2.93194700    0.40236800
 C                 -6.02143900    1.87504000   -0.40236800
 C                 -4.91851700    4.00061300   -0.27691500
 C                 -6.03935500    2.24130800   -1.82789900
 O                 -6.56328600    1.69586600   -2.76333600
 O                 -5.84010300    3.44178600    2.76333600
 C                  4.91851700   -4.00061300   -0.27691500
 C                  6.03935500   -2.24130800   -1.82789900
 C                  6.02143900   -1.87504000   -0.40236800
 C                  5.58365400   -2.93194700    0.40236800
 C                  6.30677700   -0.64905600    0.27691500
 C                  5.85531300   -2.68562500    1.82789900
 O                  5.84010300   -3.44178600    2.76333600
 O                  6.56328600   -1.69586600   -2.76333600
 C                  4.91851700    4.00061300    0.27691500
 C                  6.03935500    2.24130800    1.82789900
 C                  6.02143900    1.87504000    0.40236800
 C                  5.58365400    2.93194700   -0.40236800
 C                  6.30677700    0.64905600   -0.27691500
 C                  5.85531300    2.68562500   -1.82789900
 O                  5.84010300    3.44178600   -2.76333600
 O                  6.56328600    1.69586600    2.76333600
 C                 -6.30677700   -0.64905600   -0.27691500
 C                 -5.85531300   -2.68562500   -1.82789900
 C                 -5.58365400   -2.93194700   -0.40236800
 C                 -6.02143900   -1.87504000    0.40236800
 C                 -4.91851700   -4.00061300    0.27691500
 C                 -6.03935500   -2.24130800    1.82789900
 O                 -6.56328600   -1.69586600    2.76333600
 O                 -5.84010300   -3.44178600   -2.76333600
 C                  0.64905600   -6.30677700   -0.27691500
 C                  2.68562500   -5.85531300   -1.82789900
 C                  2.93194700   -5.58365400   -0.40236800
 C                  1.87504000   -6.02143900    0.40236800
 C                  4.00061300   -4.91851700    0.27691500
 C                  2.24130800   -6.03935500    1.82789900
 O                  1.69586600   -6.56328600    2.76333600
 O                  3.44178600   -5.84010300   -2.76333600
 C                 -0.64905600    6.30677700   -0.27691500
 C                 -2.68562500    5.85531300   -1.82789900
 C                 -2.93194700    5.58365400   -0.40236800
 C                 -1.87504000    6.02143900    0.40236800
 C                 -4.00061300    4.91851700    0.27691500
 C                 -2.24130800    6.03935500    1.82789900
 O                 -1.69586600    6.56328600    2.76333600
 O                 -3.44178600    5.84010300   -2.76333600
 S                  6.36004800    0.94915200   -2.02711700
 S                  5.16838400    3.82608100    2.02711700
 S                  5.16838400   -3.82608100   -2.02711700
 S                  6.36004800   -0.94915200    2.02711700
 S                  0.94915200   -6.36004800   -2.02711700
 S                  3.82608100   -5.16838400    2.02711700
 S                 -3.82608100   -5.16838400   -2.02711700
 S                 -0.94915200   -6.36004800    2.02711700
 S                 -6.36004800   -0.94915200   -2.02711700
 S                 -5.16838400   -3.82608100    2.02711700
 S                 -5.16838400    3.82608100   -2.02711700
 S                 -6.36004800    0.94915200    2.02711700
 S                 -0.94915200    6.36004800   -2.02711700
 S                 -3.82608100    5.16838400    2.02711700
 S                  3.82608100    5.16838400   -2.02711700
 S                  0.94915200    6.36004800    2.02711700


80
[8]C(PPD) -- Singlet
 C                  0.80133200    6.05520600    0.25702600
 C                  2.40149600    5.44061100    1.81643800
 C                  2.94986900    5.34240300    0.44898400
 C                  2.00937400    5.76203100   -0.44890900
 C                  3.97481300    4.63896500   -0.25698600
 C                  2.44864400    5.41951300   -1.81635000
 H                  0.41558600    5.99515600    2.35753700
 H                  4.18747100    4.31155100   -2.35751200
 N                  3.68868800    4.80098900   -1.61651100
 N                  1.11297200    5.95049200    1.61653500
 O                  1.88215800    5.58207300   -2.88150400
 O                  2.90091400    5.12794100    2.88166000
 C                 -3.97481400   -4.63896500   -0.25698600
 C                 -2.44864400   -5.41951200   -1.81635000
 C                 -2.00937400   -5.76203200   -0.44891000
 C                 -2.94986900   -5.34240300    0.44898400
 C                 -0.80133100   -6.05520600    0.25702500
 C                 -2.40149600   -5.44061200    1.81643800
 H                 -4.18747100   -4.31155000   -2.35751200
 H                 -0.41558600   -5.99515800    2.35753600
 N                 -1.11297200   -5.95049400    1.61653400
 N                 -3.68868900   -4.80098800   -1.61651200
 O                 -2.90091300   -5.12794200    2.88166100
 O                 -1.88215800   -5.58207200   -2.88150500
 C                 -6.05521400    0.80133300    0.25702300
 C                 -5.44062200    2.40150400    1.81643000
 C                 -5.34241000    2.94987000    0.44897400
 C                 -5.76203800    2.00937200   -0.44891700
 C                 -4.63896800    3.97481000   -0.25699800
 C                 -5.41951700    2.44863700   -1.81635800
 H                 -5.99516600    0.41559500    2.35753500
 H                 -4.31154200    4.18745400   -2.35752400
 N                 -4.80098600    3.68867800   -1.61652300
 N                 -5.95050200    1.11297800    1.61653100
 O                 -5.58207000    1.88214300   -2.88151100
 O                 -5.12794900    2.90092300    2.88165000
 C                  4.63896800   -3.97481000   -0.25699800
 C                  5.41951600   -2.44863600   -1.81635800
 C                  5.76203700   -2.00937200   -0.44891700
 C                  5.34241000   -2.94986900    0.44897500
 C                  6.05521400   -0.80133200    0.25702200
 C                  5.44062200   -2.40150300    1.81643000
 H                  4.31154200   -4.18745500   -2.35752300
 H                  5.99516800   -0.41559400    2.35753500
 N                  5.95050200   -1.11297700    1.61653100
 N                  4.80098600   -3.68867900   -1.61652300
 O                  5.12795100   -2.90092300    2.88165100
 O                  5.58207000   -1.88214400   -2.88151000
 C                  4.84872700    3.71563400    0.25703000
 C                  5.54459300    2.14900100    1.81635900
 C                  5.86251900    1.69166700    0.44890900
 C                  5.49486300    2.65366800   -0.44896600
 C                  6.08968600    0.46950200   -0.25704900
 C                  5.56314200    2.10081500   -1.81642200
 H                  4.53343800    3.94586800    2.35752800
 H                  6.00903800    0.08775300   -2.35761900
 N                  6.00219600    0.78645400   -1.61654700
 N                  4.99488500    3.42106200    1.61654300
 O                  5.27841500    2.61660800   -2.88167300
 O                  5.67611000    1.57452400    2.88152300
 C                 -6.08968700   -0.46950200   -0.25704800
 C                 -5.56314300   -2.10081500   -1.81642200
 C                 -5.49486400   -2.65366800   -0.44896600
 C                 -5.86251900   -1.69166700    0.44891000
 C                 -4.84872700   -3.71563400    0.25703100
 C                 -5.54459200   -2.14900100    1.81635900
 H                 -6.00904000   -0.08775300   -2.35761900
 H                 -4.53343700   -3.94586800    2.35752800
 N                 -4.99488400   -3.42106200    1.61654400
 N                 -6.00219700   -0.78645400   -1.61654700
 O                 -5.67610900   -1.57452400    2.88152400
 O                 -5.27841600   -2.61660800   -2.88167300
 C                  0.46950100   -6.08967900   -0.25705000
 C                  2.10080800   -5.56313100   -1.81642900
 C                  2.65366700   -5.49485700   -0.44897500
 C                  1.69166900   -5.86251300    0.44890300
 C                  3.71563700   -4.84872300    0.25701900
 C                  2.14900900   -5.54458800    1.81635200
 H                  0.08774500   -6.00903000   -2.35762000
 H                  3.94588300   -4.53344600    2.35751700
 N                  3.42107100   -4.99488700    1.61653300
 N                  0.78644900   -6.00218800   -1.61655000
 O                  1.57453800   -5.67611200    2.88151900
 O                  2.61659800   -5.27840700   -2.88168200
 C                 -0.46950100    6.08967800   -0.25705000
 C                 -2.10080700    5.56313100   -1.81642900
 C                 -2.65366600    5.49485600   -0.44897500
 C                 -1.69166800    5.86251200    0.44890300
 C                 -3.71563700    4.84872300    0.25701800
 C                 -2.14900800    5.54458700    1.81635100
 H                 -0.08774400    6.00903100   -2.35761900
 H                 -3.94588400    4.53344700    2.35751600
 N                 -3.42107100    4.99488600    1.61653200
 N                 -0.78644800    6.00218800   -1.61654900
 O                 -1.57453800    5.67611100    2.88151800
 O                 -2.61659800    5.27840800   -2.88168300

80
[8]C(PPD) -- Triplet
 C                  0.64788700    6.06447400    0.25504700
 C                  2.26033200    5.49012400    1.81463800
 C                  2.81106600    5.41643600    0.45260700
 C                  1.84227500    5.81772200   -0.45260700
 C                  3.83010500    4.74635600   -0.25504700
 C                  2.28380800    5.48040000   -1.81463800
 H                  0.25075800    5.98953000    2.35131400
 H                  4.05792500    4.41255000   -2.35131400
 N                  3.54372700    4.88875700   -1.61175600
 N                  0.95108000    5.96266700    1.61175600
 O                  1.72083200    5.62278500   -2.88489500
 O                  2.75909800    5.19272100    2.88489500
 C                 -3.83010500   -4.74635600   -0.25504700
 C                 -2.28380800   -5.48040000   -1.81463800
 C                 -1.84227500   -5.81772200   -0.45260700
 C                 -2.81106600   -5.41643600    0.45260700
 C                 -0.64788700   -6.06447400    0.25504700
 C                 -2.26033200   -5.49012400    1.81463800
 H                 -4.05792500   -4.41255000   -2.35131400
 H                 -0.25075800   -5.98953000    2.35131400
 N                 -0.95108000   -5.96266700    1.61175600
 N                 -3.54372700   -4.88875700   -1.61175600
 O                 -2.75909800   -5.19272100    2.88489500
 O                 -1.72083200   -5.62278500   -2.88489500
 C                 -6.06447400    0.64788700    0.25504700
 C                 -5.49012400    2.26033200    1.81463800
 C                 -5.41643600    2.81106600    0.45260700
 C                 -5.81772200    1.84227500   -0.45260700
 C                 -4.74635600    3.83010500   -0.25504700
 C                 -5.48040000    2.28380800   -1.81463800
 H                 -5.98953000    0.25075800    2.35131400
 H                 -4.41255000    4.05792500   -2.35131400
 N                 -4.88875700    3.54372700   -1.61175600
 N                 -5.96266700    0.95108000    1.61175600
 O                 -5.62278500    1.72083200   -2.88489500
 O                 -5.19272100    2.75909800    2.88489500
 C                  4.74635600   -3.83010500   -0.25504700
 C                  5.48040000   -2.28380800   -1.81463800
 C                  5.81772200   -1.84227500   -0.45260700
 C                  5.41643600   -2.81106600    0.45260700
 C                  6.06447400   -0.64788700    0.25504700
 C                  5.49012400   -2.26033200    1.81463800
 H                  4.41255000   -4.05792500   -2.35131400
 H                  5.98953000   -0.25075800    2.35131400
 N                  5.96266700   -0.95108000    1.61175600
 N                  4.88875700   -3.54372700   -1.61175600
 O                  5.19272100   -2.75909800    2.88489500
 O                  5.62278500   -1.72083200   -2.88489500
 C                  4.74635600    3.83010500    0.25504700
 C                  5.48040000    2.28380800    1.81463800
 C                  5.81772200    1.84227500    0.45260700
 C                  5.41643600    2.81106600   -0.45260700
 C                  6.06447400    0.64788700   -0.25504700
 C                  5.49012400    2.26033200   -1.81463800
 H                  4.41255000    4.05792500    2.35131400
 H                  5.98953000    0.25075800   -2.35131400
 N                  5.96266700    0.95108000   -1.61175600
 N                  4.88875700    3.54372700    1.61175600
 O                  5.19272100    2.75909800   -2.88489500
 O                  5.62278500    1.72083200    2.88489500
 C                 -6.06447400   -0.64788700   -0.25504700
 C                 -5.49012400   -2.26033200   -1.81463800
 C                 -5.41643600   -2.81106600   -0.45260700
 C                 -5.81772200   -1.84227500    0.45260700
 C                 -4.74635600   -3.83010500    0.25504700
 C                 -5.48040000   -2.28380800    1.81463800
 H                 -5.98953000   -0.25075800   -2.35131400
 H                 -4.41255000   -4.05792500    2.35131400
 N                 -4.88875700   -3.54372700    1.61175600
 N                 -5.96266700   -0.95108000   -1.61175600
 O                 -5.62278500   -1.72083200    2.88489500
 O                 -5.19272100   -2.75909800   -2.88489500
 C                  0.64788700   -6.06447400   -0.25504700
 C                  2.26033200   -5.49012400   -1.81463800
 C                  2.81106600   -5.41643600   -0.45260700
 C                  1.84227500   -5.81772200    0.45260700
 C                  3.83010500   -4.74635600    0.25504700
 C                  2.28380800   -5.48040000    1.81463800
 H                  0.25075800   -5.98953000   -2.35131400
 H                  4.05792500   -4.41255000    2.35131400
 N                  3.54372700   -4.88875700    1.61175600
 N                  0.95108000   -5.96266700   -1.61175600
 O                  1.72083200   -5.62278500    2.88489500
 O                  2.75909800   -5.19272100   -2.88489500
 C                 -0.64788700    6.06447400   -0.25504700
 C                 -2.26033200    5.49012400   -1.81463800
 C                 -2.81106600    5.41643600   -0.45260700
 C                 -1.84227500    5.81772200    0.45260700
 C                 -3.83010500    4.74635600    0.25504700
 C                 -2.28380800    5.48040000    1.81463800
 H                 -0.25075800    5.98953000   -2.35131400
 H                 -4.05792500    4.41255000    2.35131400
 N                 -3.54372700    4.88875700    1.61175600
 N                 -0.95108000    5.96266700   -1.61175600
 O                 -1.72083200    5.62278500    2.88489500
 O                 -2.75909800    5.19272100   -2.88489500



88
[8]C(ThiaDz) -- Singlet
 C                 -4.62706924   -3.59477090    1.16962036
 C                 -3.59477090   -4.62706924    1.16962036
 C                 -3.35215742   -4.35267338   -1.17431417
 C                 -4.35267338   -3.35215742   -1.17431417
 H                 -2.88715297   -4.57971158   -2.12275220
 H                 -4.57971158   -2.88715297   -2.12275220
 S                 -4.54455411   -4.54455411    3.37494591
 C                  4.62706924   -3.59477090    1.16962036
 C                  3.59477090   -4.62706924    1.16962036
 C                  3.35215742   -4.35267338   -1.17431417
 C                  4.35267338   -3.35215742   -1.17431417
 H                  2.88715297   -4.57971158   -2.12275220
 H                  4.57971158   -2.88715297   -2.12275220
 S                  4.54455411   -4.54455411    3.37494591
 C                  3.59477090    4.62706924    1.16962036
 C                  4.62706924    3.59477090    1.16962036
 C                  4.35267338    3.35215742   -1.17431417
 C                  3.35215742    4.35267338   -1.17431417
 H                  4.57971158    2.88715297   -2.12275220
 H                  2.88715297    4.57971158   -2.12275220
 S                  4.54455411    4.54455411    3.37494591
 C                 -3.59477090    4.62706924    1.16962036
 C                 -4.62706924    3.59477090    1.16962036
 C                 -4.35267338    3.35215742   -1.17431417
 C                 -3.35215742    4.35267338   -1.17431417
 H                 -4.57971158    2.88715297   -2.12275220
 H                 -2.88715297    4.57971158   -2.12275220
 S                 -4.54455411    4.54455411    3.37494591
 C                 -5.81371906   -0.72994498   -1.16962036
 C                 -5.81371906    0.72994498   -1.16962036
 C                 -5.44813802    0.70747135    1.17431417
 C                 -5.44813802   -0.70747135    1.17431417
 H                 -5.27987024    1.19681955    2.12275220
 H                 -5.27987024   -1.19681955    2.12275220
 S                 -6.42696987    0.00000000   -3.37494591
 C                  0.72994498    5.81371906   -1.16962036
 C                 -0.72994498    5.81371906   -1.16962036
 C                 -0.70747135    5.44813802    1.17431417
 C                  0.70747135    5.44813802    1.17431417
 H                 -1.19681955    5.27987024    2.12275220
 H                  1.19681955    5.27987024    2.12275220
 S                  0.00000000    6.42696987   -3.37494591
 C                  0.72994498   -5.81371906   -1.16962036
 C                 -0.72994498   -5.81371906   -1.16962036
 C                 -0.70747135   -5.44813802    1.17431417
 C                  0.70747135   -5.44813802    1.17431417
 H                 -1.19681955   -5.27987024    2.12275220
 H                  1.19681955   -5.27987024    2.12275220
 S                  0.00000000   -6.42696987   -3.37494591
 C                  5.81371906   -0.72994498   -1.16962036
 C                  5.81371906    0.72994498   -1.16962036
 C                  5.44813802    0.70747135    1.17431417
 C                  5.44813802   -0.70747135    1.17431417
 H                  5.27987024    1.19681955    2.12275220
 H                  5.27987024   -1.19681955    2.12275220
 S                  6.42696987    0.00000000   -3.37494591
 C                 -2.82910699    4.91358644   -0.01994681
 C                 -4.91358644    2.82910699   -0.01994681
 N                 -5.22208090    3.45553326    2.35248286
 N                 -3.45553326    5.22208090    2.35248286
 C                  1.47394967    5.47491121    0.01994681
 C                 -1.47394967    5.47491121    0.01994681
 C                 -5.47491121    1.47394967    0.01994681
 C                 -5.47491121   -1.47394967    0.01994681
 C                 -4.91358644   -2.82910699   -0.01994681
 C                 -2.82910699   -4.91358644   -0.01994681
 C                 -1.47394967   -5.47491121    0.01994681
 C                  1.47394967   -5.47491121    0.01994681
 C                  2.82910699   -4.91358644   -0.01994681
 C                  4.91358644   -2.82910699   -0.01994681
 C                  4.91358644    2.82910699   -0.01994681
 C                  2.82910699    4.91358644   -0.01994681
 C                  5.47491121    1.47394967    0.01994681
 C                  5.47491121   -1.47394967    0.01994681
 N                 -6.13599965    1.24913771   -2.35248286
 N                 -6.13599965   -1.24913771   -2.35248286
 N                 -1.24913771    6.13599965   -2.35248286
 N                  1.24913771    6.13599965   -2.35248286
 N                  3.45553326    5.22208090    2.35248286
 N                  5.22208090    3.45553326    2.35248286
 N                  6.13599965   -1.24913771   -2.35248286
 N                  6.13599965    1.24913771   -2.35248286
 N                  5.22208090   -3.45553326    2.35248286
 N                  3.45553326   -5.22208090    2.35248286
 N                  1.24913771   -6.13599965   -2.35248286
 N                 -1.24913771   -6.13599965   -2.35248286
 N                 -3.45553326   -5.22208090    2.35248286
 N                 -5.22208090   -3.45553326    2.35248286

102
[10]L(PP)10--H-terminated -- Singlet
 C                 -0.40449700    1.12961700    2.85527300
 C                 -0.40449900    1.12961000    1.46651300
 C                  0.00000000    0.00000000    0.74028000
 C                  0.40449900   -1.12961000    1.46651300
 C                  0.40449700   -1.12961700    2.85527300
 C                  0.00000000    0.00000000    3.58152500
 H                 -0.75924000    2.00691200    3.38634800
 H                 -0.75920300    2.00690300    0.93540600
 H                  0.75920300   -2.00690300    0.93540600
 H                  0.75924000   -2.00691200    3.38634800
 C                  0.00000000    0.00000000   -0.74028000
 C                 -0.40449900   -1.12961000   -1.46651300
 C                  0.40449900    1.12961000   -1.46651300
 C                 -0.40449700   -1.12961700   -2.85527300
 H                 -0.75920300   -2.00690300   -0.93540600
 C                  0.40449700    1.12961700   -2.85527300
 H                  0.75920300    2.00690300   -0.93540600
 C                  0.00000000    0.00000000   -3.58152500
 H                 -0.75924000   -2.00691200   -3.38634800
 H                  0.75924000    2.00691200   -3.38634800
 C                  0.00000000    0.00000000   -5.06203500
 C                 -0.40362200    1.12991600   -5.78835700
 C                  0.40362200   -1.12991600   -5.78835700
 C                 -0.40358700    1.12997000   -7.17704900
 H                 -0.75777600    2.00745800   -5.25730100
 C                  0.40358700   -1.12997000   -7.17704900
 H                  0.75777600   -2.00745800   -5.25730100
 C                  0.00000000    0.00000000   -7.90354300
 H                 -0.75797900    2.00753200   -7.70788900
 H                  0.75797900   -2.00753200   -7.70788900
 C                  0.00000000    0.00000000    5.06203500
 C                 -0.40362200   -1.12991600    5.78835700
 C                  0.40362200    1.12991600    5.78835700
 C                 -0.40358700   -1.12997000    7.17704900
 H                 -0.75777600   -2.00745800    5.25730100
 C                  0.40358700    1.12997000    7.17704900
 H                  0.75777600    2.00745800    5.25730100
 C                  0.00000000    0.00000000    7.90354300
 H                 -0.75797900   -2.00753200    7.70788900
 H                  0.75797900    2.00753200    7.70788900
 C                  0.00000000    0.00000000    9.38363100
 C                 -0.39862500    1.13163500   10.11059700
 C                  0.39862500   -1.13163500   10.11059700
 C                 -0.39853200    1.13193200   11.49880900
 H                 -0.74976900    2.01058600    9.57988700
 C                  0.39853200   -1.13193200   11.49880900
 H                  0.74976900   -2.01058600    9.57988700
 C                  0.00000000    0.00000000   12.22706700
 H                 -0.75128700    2.01098700   12.02806600
 H                  0.75128700   -2.01098700   12.02806600
 C                  0.00000000    0.00000000   -9.38363100
 C                 -0.39862500   -1.13163500  -10.11059700
 C                  0.39862500    1.13163500  -10.11059700
 C                 -0.39853200   -1.13193200  -11.49880900
 H                 -0.74976900   -2.01058600   -9.57988700
 C                  0.39853200    1.13193200  -11.49880900
 H                  0.74976900    2.01058600   -9.57988700
 C                  0.00000000    0.00000000  -12.22706700
 H                 -0.75128700   -2.01098700  -12.02806600
 H                  0.75128700    2.01098700  -12.02806600
 C                  0.00000000    0.00000000   13.70435200
 C                 -0.36492300   -1.14273700   14.43540900
 C                  0.36492300    1.14273700   14.43540900
 C                 -0.36429300   -1.14456200   15.82066400
 H                 -0.69413900   -2.03137300   13.90685200
 C                  0.36429300    1.14456200   15.82066400
 H                  0.69413900    2.03137300   13.90685200
 C                  0.00000000    0.00000000   16.55962400
 H                 -0.69966500   -2.03470500   16.34129500
 H                  0.69966500    2.03470500   16.34129500
 C                  0.00000000    0.00000000  -13.70435200
 C                 -0.36492300    1.14273700  -14.43540900
 C                  0.36492300   -1.14273700  -14.43540900
 C                 -0.36429300    1.14456200  -15.82066400
 H                 -0.69413900    2.03137300  -13.90685200
 C                  0.36429300   -1.14456200  -15.82066400
 H                  0.69413900   -2.03137300  -13.90685200
 C                  0.00000000    0.00000000  -16.55962400
 H                 -0.69966500    2.03470500  -16.34129500
 H                  0.69966500   -2.03470500  -16.34129500
 C                  0.00000000    0.00000000   18.02226800
 C                 -0.23469900    1.18711700   18.76429900
 C                  0.23469900   -1.18711700   18.76429900
 C                 -0.24181300    1.19558300   20.13498200
 H                 -0.45470200    2.10771600   18.23446200
 C                  0.24181300   -1.19558300   20.13498200
 H                  0.45470200   -2.10771600   18.23446200
 C                  0.00000000    0.00000000   20.89789700
 H                 -0.44559300    2.11926100   20.66823400
 H                  0.44559300   -2.11926100   20.66823400
 C                  0.00000000    0.00000000  -18.02226800
 C                 -0.23469900   -1.18711700  -18.76429900
 C                  0.23469900    1.18711700  -18.76429900
 C                 -0.24181300   -1.19558300  -20.13498200
 H                 -0.45470200   -2.10771600  -18.23446200
 C                  0.24181300    1.19558300  -20.13498200
 H                  0.45470200    2.10771600  -18.23446200
 C                  0.00000000    0.00000000  -20.89789700
 H                 -0.44559300   -2.11926100  -20.66823400
 H                  0.44559300    2.11926100  -20.66823400
 H                  0.00000000    0.00000000   21.83949700
 H                  0.00000000    0.00000000  -21.83949700

116
[10]L(TPz)10--CH2-terminated -- Singlet
 C                 -1.46291262    5.17064117    0.00000000
 C                 -1.46306608    6.58559922    0.00000000
 C                 -3.72348904    6.57879665    0.00000000
 C                 -3.72334087    5.17694896    0.00000000
 C                 -0.14369755    4.58890921    0.00000000
 C                 -0.14399495    7.16759312    0.00000000
 H                 -4.65671640    7.13416658    0.00000000
 H                 -4.65644652    4.62137688    0.00000000
 S                  1.09223825    5.87822683    0.00000000
 N                 -2.59815128    7.29211858    0.00000000
 N                 -2.59786817    4.46389109    0.00000000
 C                 -1.46307243   -2.66685648    0.00000000
 C                 -1.46302163   -1.25186880    0.00000000
 C                 -3.72343612   -1.25826179    0.00000000
 C                 -3.72349750   -2.66016662    0.00000000
 C                 -0.14400342   -3.24872708    0.00000000
 C                 -0.14391187   -0.67010456    0.00000000
 H                 -4.65658569   -0.70275744    0.00000000
 H                 -4.65671058   -3.21556513    0.00000000
 S                  1.09201546   -1.95940788    0.00000000
 N                 -2.59803645   -0.54515629    0.00000000
 N                 -2.59818409   -3.37341976    0.00000000
 C                 -1.46286341   -9.08944477    0.00000000
 C                 -1.46304862  -10.50433191    0.00000000
 C                 -3.72348904  -10.49739069    0.00000000
 C                 -3.72331388   -9.09579860    0.00000000
 C                 -0.14343032   -8.50766254    0.00000000
 C                 -0.14381715  -11.08656447    0.00000000
 H                 -4.65667618  -11.05281460    0.00000000
 H                 -4.65635815   -8.54012650    0.00000000
 S                  1.09292988   -9.79676266    0.00000000
 N                 -2.59791527  -11.21082693    0.00000000
 N                 -2.59768508   -8.38269839    0.00000000
 C                  1.46291262   -5.17064117    0.00000000
 C                  1.46306608   -6.58559922    0.00000000
 C                  3.72348904   -6.57879665    0.00000000
 C                  3.72334087   -5.17694896    0.00000000
 C                  0.14369755   -4.58890921    0.00000000
 C                  0.14399495   -7.16759312    0.00000000
 H                  4.65671640   -7.13416658    0.00000000
 H                  4.65644652   -4.62137688    0.00000000
 N                  2.59815128   -7.29211858    0.00000000
 N                  2.59786817   -4.46389109    0.00000000
 S                 -1.09223825   -5.87822683    0.00000000
 C                  1.46307243    2.66685648    0.00000000
 C                  1.46302163    1.25186880    0.00000000
 C                  3.72343612    1.25826179    0.00000000
 C                  3.72349750    2.66016662    0.00000000
 C                  0.14400342    3.24872708    0.00000000
 C                  0.14391187    0.67010456    0.00000000
 H                  4.65658569    0.70275744    0.00000000
 H                  4.65671058    3.21556513    0.00000000
 N                  2.59803645    0.54515629    0.00000000
 N                  2.59818409    3.37341976    0.00000000
 S                 -1.09201546    1.95940788    0.00000000
 C                  1.46394134  -14.42200359    0.00000000
 C                  1.46281208  -13.00769802    0.00000000
 C                  3.72348851  -13.01391532    0.00000000
 C                  3.72438493  -14.41466444    0.00000000
 C                  0.14356790  -15.00560037    0.00000000
 C                  0.14237091  -12.42614492    0.00000000
 H                  4.65621580  -12.45778919    0.00000000
 H                  4.65743079  -14.97014391    0.00000000
 S                 -1.09581601  -13.71469682    0.00000000
 N                  2.59725750  -12.30090401    0.00000000
 N                  2.59764380  -15.12827107    0.00000000
 C                  1.45800027   16.93581408    0.00000000
 C                  1.46532461   18.34566927    0.00000000
 C                  3.71962340   18.33432477    0.00000000
 C                  3.71674943   16.93351639    0.00000000
 C                  0.13532068   16.34230316    0.00000000
 C                  0.12706816   18.93417047    0.00000000
 H                  4.65470182   18.88669797    0.00000000
 H                  4.64852421   16.37551644    0.00000000
 S                 -1.10182694   17.62977501    0.00000000
 N                  2.59408350   19.05247121    0.00000000
 N                  2.59028877   16.22310863    0.00000000
 C                  1.46304862   10.50433191    0.00000000
 C                  1.46286341    9.08944477    0.00000000
 C                  3.72331388    9.09579860    0.00000000
 C                  3.72348904   10.49739069    0.00000000
 C                  0.14381715   11.08656447    0.00000000
 C                  0.14343032    8.50766254    0.00000000
 H                  4.65635815    8.54012650    0.00000000
 H                  4.65667618   11.05281460    0.00000000
 S                 -1.09292988    9.79676266    0.00000000
 N                  2.59768508    8.38269839    0.00000000
 N                  2.59791527   11.21082693    0.00000000
 C                 -1.46394134   14.42200359    0.00000000
 C                 -1.46281208   13.00769802    0.00000000
 C                 -3.72348851   13.01391532    0.00000000
 C                 -3.72438493   14.41466444    0.00000000
 C                 -0.14356790   15.00560037    0.00000000
 C                 -0.14237091   12.42614492    0.00000000
 H                 -4.65621580   12.45778919    0.00000000
 H                 -4.65743079   14.97014391    0.00000000
 N                 -2.59725750   12.30090401    0.00000000
 N                 -2.59764380   15.12827107    0.00000000
 S                  1.09581601   13.71469682    0.00000000
 C                 -1.45800027  -16.93581408    0.00000000
 C                 -1.46532461  -18.34566927    0.00000000
 C                 -3.71962340  -18.33432477    0.00000000
 C                 -3.71674943  -16.93351639    0.00000000
 C                 -0.13532068  -16.34230316    0.00000000
 C                 -0.12706816  -18.93417047    0.00000000
 H                 -4.65470182  -18.88669797    0.00000000
 H                 -4.64852421  -16.37551644    0.00000000
 N                 -2.59408350  -19.05247121    0.00000000
 N                 -2.59028877  -16.22310863    0.00000000
 S                  1.10182694  -17.62977501    0.00000000
 C                 -0.15217762   20.24202833    0.00000000
 H                 -1.16703904   20.62162093    0.00000000
 C                  0.15217762  -20.24202833    0.00000000
 H                  1.16703904  -20.62162093    0.00000000
 H                 -0.66227168  -20.95693727    0.00000000
 H                  0.66227168   20.95693727    0.00000000

136
[10]L(ITN)10--CH2-terminated -- Singlet
 C                 -5.39011320    0.66119004    0.00000000
 C                 -6.70170230    1.22617565    0.00000000
 C                 -7.64741613   -1.01369829    0.00000000
 C                 -6.36775812   -1.56491471    0.00000000
 C                 -4.31258926    1.64641489    0.00000000
 C                 -6.72610054    2.68596031    0.00000000
 H                 -8.52195667   -1.65554690    0.00000000
 H                 -6.23333228   -2.64135120    0.00000000
 S                 -5.04731536    3.26138447    0.00000000
 C                  1.86492593   -2.46700634    0.00000000
 C                  0.55351729   -1.90144763    0.00000000
 C                 -0.39338243   -4.14084637    0.00000000
 C                  0.88606021   -4.69262848    0.00000000
 C                  2.94276791   -1.48227257    0.00000000
 C                  0.52988740   -0.44168520    0.00000000
 H                 -1.26821297   -4.78229651    0.00000000
 H                  1.01996004   -5.76913376    0.00000000
 S                  2.20849638    0.13305792    0.00000000
 C                  7.81067472   -5.02856713    0.00000000
 C                  9.12214581   -5.59339029    0.00000000
 C                  8.14431621   -7.81946435    0.00000000
 C                  6.86475927   -7.26843896    0.00000000
 C                  7.78627541   -3.56840518    0.00000000
 C                 10.20021057   -4.60808977    0.00000000
 H                  8.27885265   -8.89590401    0.00000000
 H                  5.99018115   -7.91024206    0.00000000
 S                  9.46450496   -2.99235658    0.00000000
 C                  5.39011320   -0.66119004    0.00000000
 C                  6.70170230   -1.22617565    0.00000000
 C                  7.64741613    1.01369829    0.00000000
 C                  6.36775812    1.56491471    0.00000000
 C                  4.31258926   -1.64641489    0.00000000
 C                  6.72610054   -2.68596031    0.00000000
 H                  8.52195667    1.65554690    0.00000000
 H                  6.23333228    2.64135120    0.00000000
 S                  5.04731536   -3.26138447    0.00000000
 C                 -1.86492593    2.46700634    0.00000000
 C                 -0.55351729    1.90144763    0.00000000
 C                  0.39338243    4.14084637    0.00000000
 C                 -0.88606021    4.69262848    0.00000000
 C                 -2.94276791    1.48227257    0.00000000
 C                 -0.52988740    0.44168520    0.00000000
 H                  1.26821297    4.78229651    0.00000000
 H                 -1.01996004    5.76913376    0.00000000
 S                 -2.20849638   -0.13305792    0.00000000
 C                 13.95795325   -4.34771234    0.00000000
 C                 12.64669912   -3.78513342    0.00000000
 C                 13.62389318   -1.55914033    0.00000000
 C                 14.90346493   -2.10943916    0.00000000
 C                 13.98484974   -5.80950416    0.00000000
 C                 11.56891853   -4.77230829    0.00000000
 H                 13.48901436   -0.48272184    0.00000000
 H                 15.77796314   -1.46762918    0.00000000
 S                 12.30424365   -6.38810498    0.00000000
 C                -15.04682751    8.15758110    0.00000000
 C                -16.34255876    8.72774206    0.00000000
 C                -15.41996944   10.95517399    0.00000000
 C                -14.13511597   10.40884187    0.00000000
 C                -15.04239036    6.68626038    0.00000000
 C                -17.43059851    7.75136506    0.00000000
 H                -15.55717558   12.03121201    0.00000000
 H                -13.26845064   11.06158942    0.00000000
 S                -16.73928770    6.11667357    0.00000000
 C                 -9.12214581    5.59339029    0.00000000
 C                 -7.81067472    5.02856713    0.00000000
 C                 -6.86475927    7.26843896    0.00000000
 C                 -8.14431621    7.81946435    0.00000000
 C                -10.20021057    4.60808977    0.00000000
 C                 -7.78627541    3.56840518    0.00000000
 H                 -5.99018115    7.91024206    0.00000000
 H                 -8.27885265    8.89590401    0.00000000
 S                 -9.46450496    2.99235658    0.00000000
 C                -13.95795325    4.34771234    0.00000000
 C                -12.64669912    3.78513342    0.00000000
 C                -13.62389318    1.55914033    0.00000000
 C                -14.90346493    2.10943916    0.00000000
 C                -13.98484974    5.80950416    0.00000000
 C                -11.56891853    4.77230829    0.00000000
 H                -13.48901436    0.48272184    0.00000000
 H                -15.77796314    1.46762918    0.00000000
 S                -12.30424365    6.38810498    0.00000000
 C                 15.04682751   -8.15758110    0.00000000
 C                 16.34255876   -8.72774206    0.00000000
 C                 15.41996944  -10.95517399    0.00000000
 C                 14.13511597  -10.40884187    0.00000000
 C                 15.04239036   -6.68626038    0.00000000
 C                 17.43059851   -7.75136506    0.00000000
 H                 15.55717558  -12.03121201    0.00000000
 H                 13.26845064  -11.06158942    0.00000000
 S                 16.73928770   -6.11667357    0.00000000
 C                -18.75232294    7.96922998    0.00000000
 H                -19.47016140    7.15794993    0.00000000
 C                 18.75232294   -7.96922998    0.00000000
 H                 19.47016140   -7.15794993    0.00000000
 H                 19.15381077   -8.97525467    0.00000000
 H                -19.15381077    8.97525467    0.00000000
 C                 16.52168208  -10.11218299    0.00000000
 C                 13.94550859   -9.03338902    0.00000000
 C                  9.25690450   -6.99194808    0.00000000
 C                  6.70170230   -5.89155892    0.00000000
 C                  1.99898611   -3.86588111    0.00000000
 C                 -0.55590282   -2.76401395    0.00000000
 C                 -5.25525397   -0.73755931    0.00000000
 C                 -7.81067525    0.36310238    0.00000000
 C                -12.51104400    2.38666771    0.00000000
 C                -15.06703415    3.48689071    0.00000000
 C                -13.94550859    9.03338902    0.00000000
 C                -16.52168208   10.11218299    0.00000000
 C                 -9.25690450    6.99194808    0.00000000
 C                 -6.70170230    5.89155892    0.00000000
 C                 -1.99898611    3.86588111    0.00000000
 C                  0.55590282    2.76401395    0.00000000
 C                  5.25525397    0.73755931    0.00000000
 C                  7.81067525   -0.36310238    0.00000000
 C                 12.51104400   -2.38666771    0.00000000
 C                 15.06703415   -3.48689071    0.00000000
 H                 17.52255682  -10.52901750    0.00000000
 H                 12.93369682   -8.66213361    0.00000000
 H                 10.23019375   -7.45392035    0.00000000
 H                  5.69714237   -5.50218236    0.00000000
 H                  2.97190441   -4.32869477    0.00000000
 H                 -1.56027700   -2.37412780    0.00000000
 H                 -4.28205150   -1.19984168    0.00000000
 H                 -8.81521718    0.75256307    0.00000000
 H                -11.53788969    1.92433719    0.00000000
 H                -16.07164011    3.87690387    0.00000000
 H                -17.52255682   10.52901750    0.00000000
 H                -12.93369682    8.66213361    0.00000000
 H                -10.23019375    7.45392035    0.00000000
 H                 -5.69714237    5.50218236    0.00000000
 H                 -2.97190441    4.32869477    0.00000000
 H                  1.56027700    2.37412780    0.00000000
 H                  4.28205150    1.19984168    0.00000000
 H                  8.81521718   -0.75256307    0.00000000
 H                 11.53788969   -1.92433719    0.00000000
 H                 16.07164011   -3.87690387    0.00000000

66
[6]C(TPz)6 -- Singlet
 C                  0.70610000    3.64970000    1.48660000
 C                 -0.70610000    3.64970000    1.48660000
 C                 -0.69810000    3.69320000    3.74070000
 C                  0.69810000    3.69320000    3.74070000
 C                  1.26980000    3.52140000    0.15060000
 C                 -1.26980000    3.52140000    0.15060000
 H                 -1.25490000    3.71910000    4.67230000
 H                  1.25490000    3.71910000    4.67230000
 S                  0.00000000    3.92050000   -1.06910000
 N                 -1.41710000    3.65630000    2.61130000
 N                  1.41710000    3.65630000    2.61130000
 C                  2.80770000   -2.43630000    1.48660000
 C                  3.51370000   -1.21330000    1.48660000
 C                  3.54750000   -1.24210000    3.74070000
 C                  2.84940000   -2.45120000    3.74070000
 C                  2.41470000   -2.86040000    0.15060000
 C                  3.68450000   -0.66100000    0.15060000
 H                  3.84830000   -0.77270000    4.67230000
 H                  2.59330000   -2.94630000    4.67230000
 S                  3.39530000   -1.96030000   -1.06910000
 N                  3.87500000   -0.60090000    2.61130000
 N                  2.45790000   -3.05540000    2.61130000
 C                 -2.80770000   -2.43630000    1.48660000
 C                 -3.51370000   -1.21330000    1.48660000
 C                 -3.54750000   -1.24210000    3.74070000
 C                 -2.84940000   -2.45120000    3.74070000
 C                 -2.41470000   -2.86040000    0.15060000
 C                 -3.68450000   -0.66100000    0.15060000
 H                 -3.84830000   -0.77270000    4.67230000
 H                 -2.59330000   -2.94630000    4.67230000
 S                 -3.39530000   -1.96030000   -1.06910000
 N                 -3.87500000   -0.60090000    2.61130000
 N                 -2.45790000   -3.05540000    2.61130000
 C                  0.70610000   -3.64970000   -1.48660000
 C                 -0.70610000   -3.64970000   -1.48660000
 C                 -0.69810000   -3.69320000   -3.74070000
 C                  0.69810000   -3.69320000   -3.74070000
 C                  1.26980000   -3.52140000   -0.15060000
 C                 -1.26980000   -3.52140000   -0.15060000
 H                 -1.25490000   -3.71910000   -4.67230000
 H                  1.25490000   -3.71910000   -4.67230000
 N                 -1.41710000   -3.65630000   -2.61130000
 N                  1.41710000   -3.65630000   -2.61130000
 S                  0.00000000   -3.92050000    1.06910000
 C                 -2.80770000    2.43630000   -1.48660000
 C                 -3.51370000    1.21330000   -1.48660000
 C                 -3.54750000    1.24210000   -3.74070000
 C                 -2.84940000    2.45120000   -3.74070000
 C                 -2.41470000    2.86040000   -0.15060000
 C                 -3.68450000    0.66100000   -0.15060000
 H                 -3.84830000    0.77270000   -4.67230000
 H                 -2.59330000    2.94630000   -4.67230000
 N                 -3.87500000    0.60090000   -2.61130000
 N                 -2.45790000    3.05540000   -2.61130000
 S                 -3.39530000    1.96030000    1.06910000
 C                  2.80770000    2.43630000   -1.48660000
 C                  3.51370000    1.21330000   -1.48660000
 C                  3.54750000    1.24210000   -3.74070000
 C                  2.84940000    2.45120000   -3.74070000
 C                  2.41470000    2.86040000   -0.15060000
 C                  3.68450000    0.66100000   -0.15060000
 H                  3.84830000    0.77270000   -4.67230000
 H                  2.59330000    2.94630000   -4.67230000
 N                  3.87500000    0.60090000   -2.61130000
 N                  2.45790000    3.05540000   -2.61130000
 S                  3.39530000    1.96030000    1.06910000

65
[6]C(Tpz)5[PP)1 -- Singlet
 C                  4.49827000    0.69042900    0.67669500
 C                  4.49827000    0.69042900   -0.67669500
 C                  3.10235800    2.70943900   -0.67557900
 C                  3.10235800    2.70943900    0.67557900
 H                  2.64209100    3.53211000   -1.21007200
 H                  2.64209100    3.53211000    1.21007200
 C                 -2.69099600    0.82648500    2.73247700
 C                 -1.53512100    1.30475800    3.38555700
 C                 -2.36727600    3.39944200    3.30807300
 C                 -3.51822700    2.92328500    2.67691500
 C                 -2.59835600   -0.58809900    2.39883000
 C                 -0.54878000    0.26736800    3.63391000
 H                 -2.25390800    4.45498000    3.53567600
 H                 -4.32493500    3.59809800    2.40764400
 S                 -1.31371900   -1.35226900    3.41151000
 N                 -1.35608600    2.59569900    3.65961200
 N                 -3.68525200    1.63138900    2.36629200
 C                 -2.69099600    0.82648500   -2.73247700
 C                 -1.53512100    1.30475800   -3.38555700
 C                 -2.36727600    3.39944200   -3.30807300
 C                 -3.51822700    2.92328500   -2.67691500
 C                 -2.59835600   -0.58809900   -2.39883000
 C                 -0.54878000    0.26736800   -3.63391000
 H                 -2.25390800    4.45498000   -3.53567600
 H                 -4.32493500    3.59809800   -2.40764400
 S                 -1.31371900   -1.35226900   -3.41151000
 N                 -1.35608600    2.59569900   -3.65961200
 N                 -3.68525200    1.63138900   -2.36629200
 C                 -2.70858100   -2.42701900    0.70706000
 C                 -2.70858100   -2.42701900   -0.70706000
 C                 -1.87566800   -4.52196600   -0.69785800
 C                 -1.87566800   -4.52196600    0.69785800
 C                 -3.10273700   -1.14218500    1.26870700
 C                 -3.10273700   -1.14218500   -1.26870700
 H                 -1.53864500   -5.39122500   -1.25419700
 H                 -1.53864500   -5.39122500    1.25419700
 N                 -2.27810600   -3.46596500   -1.41757500
 N                 -2.27810600   -3.46596500    1.41757500
 S                 -3.95173300   -0.17951900    0.00000000
 C                  3.04409700   -0.19091900   -3.16871800
 C                  1.80703000   -0.57420400   -3.74541400
 C                  2.62191100   -2.63587300   -4.16207300
 C                  3.85065700   -2.25712400   -3.61640000
 C                  2.99459500    1.14821200   -2.59070700
 C                  0.79128900    0.46373800   -3.69113800
 H                  2.46890000   -3.63563700   -4.55655100
 H                  4.68271800   -2.95469600   -3.58851200
 N                  1.58300600   -1.79656900   -4.22149700
 N                  4.06900200   -1.04423400   -3.09840500
 S                  1.59117600    2.02384900   -3.31258300
 C                  3.04409700   -0.19091900    3.16871800
 C                  1.80703000   -0.57420400    3.74541400
 C                  2.62191100   -2.63587300    4.16207300
 C                  3.85065700   -2.25712400    3.61640000
 C                  2.99459500    1.14821200    2.59070700
 C                  0.79128900    0.46373800    3.69113800
 H                  2.46890000   -3.63563700    4.55655100
 H                  4.68271800   -2.95469600    3.58851200
 N                  1.58300600   -1.79656900    4.22149700
 N                  4.06900200   -1.04423400    3.09840500
 S                  1.59117600    2.02384900    3.31258300
 C                  3.58160300    1.54921500    1.41177900
 C                  3.58160300    1.54921500   -1.41177900
 H                  5.09397300   -0.02489200    1.22509200
 H                  5.09397300   -0.02489200   -1.22509200

64
[6]C(TPz)4(PP)2 -- Singlet
 C                 -0.57019600    2.89527000    3.70425800
 C                 -0.80558300    1.73954600    4.37540700
 C                  1.52605400    1.09174400    4.11951800
 C                  1.76026900    2.22066900    3.40387800
 H                  2.35529600    0.42795900    4.33233400
 H                  2.76865000    2.44039400    3.07218700
 C                  1.78907000    0.67730500   -2.91659800
 C                  2.14144700    1.83013000   -2.17909300
 C                  4.27682000    1.10983800   -2.09044100
 C                  3.93189600   -0.01972400   -2.83367400
 C                  0.35317000    0.57901900   -3.14252700
 C                  1.00510900    2.68424800   -1.87690600
 H                  5.29959400    1.26903900   -1.76267800
 H                  4.68065000   -0.75781100   -3.10434700
 S                 -0.39561800    2.20466000   -2.90805700
 N                  3.38130900    2.04402100   -1.74396300
 N                  2.67757600   -0.25771000   -3.24130300
 C                  0.33507300   -4.14851600   -0.35996700
 C                  0.43644300   -4.30235500    1.04578700
 C                  2.47985600   -5.23328300    0.75661600
 C                  2.37819000   -5.06677400   -0.62643700
 C                 -0.88200200   -3.47509500   -0.78226300
 C                 -0.69947200   -3.73346400    1.75393900
 H                  3.36130400   -5.69263300    1.19487000
 H                  3.17760000   -5.38346300   -1.28909300
 S                 -2.05053300   -3.50477100    0.57794300
 N                  1.52605400   -4.83930100    1.60579900
 N                  1.30491500   -4.50801600   -1.19629800
 C                 -1.78907000   -0.67730500   -2.91659800
 C                 -2.14144700   -1.83013000   -2.17909300
 C                 -4.27682000   -1.10983800   -2.09044100
 C                 -3.93189600    0.01972400   -2.83367400
 C                 -0.35317000   -0.57901900   -3.14252700
 C                 -1.00510900   -2.68424800   -1.87690600
 H                 -5.29959400   -1.26903900   -1.76267800
 H                 -4.68065000    0.75781100   -3.10434700
 N                 -3.38130900   -2.04402100   -1.74396300
 N                 -2.67757600    0.25771000   -3.24130300
 S                  0.39561800   -2.20466000   -2.90805700
 C                  0.80558300   -1.73954600    4.37540700
 C                  0.57019600   -2.89527000    3.70425800
 C                 -1.76026900   -2.22066900    3.40387800
 C                 -1.52605400   -1.09174400    4.11951800
 H                 -2.76865000   -2.44039400    3.07218700
 H                 -2.35529600   -0.42795900    4.33233400
 C                 -0.43644300    4.30235500    1.04578700
 C                 -0.33507300    4.14851600   -0.35996700
 C                 -2.37819000    5.06677400   -0.62643700
 C                 -2.47985600    5.23328300    0.75661600
 C                  0.69947200    3.73346400    1.75393900
 C                  0.88200200    3.47509500   -0.78226300
 H                 -3.17760000    5.38346300   -1.28909300
 H                 -3.36130400    5.69263300    1.19487000
 N                 -1.30491500    4.50801600   -1.19629800
 N                 -1.52605400    4.83930100    1.60579900
 S                  2.05053300    3.50477100    0.57794300
 C                  0.66426300    3.05683200    2.95862300
 C                  0.17522200    0.67995400    4.42764600
 H                 -1.34005200    3.64759500    3.61198700
 H                 -1.77807200    1.58810500    4.83032100
 C                 -0.66426300   -3.05683200    2.95862300
 C                 -0.17522200   -0.67995400    4.42764600
 H                  1.77807200   -1.58810500    4.83032100
 H                  1.34005200   -3.64759500    3.61198700

63
[6]C(TPz)3(PP)3 -- Singlet
 C                 -2.07543900    1.18324500    3.88093700
 C                 -3.27227400    1.13596100    3.23740600
 C                 -3.14249500   -1.28633700    3.13146000
 C                 -1.93650900   -1.25069900    3.75355900
 H                 -3.58373100   -2.25086900    2.91088500
 H                 -1.44814500   -2.18102200    4.01959400
 C                  2.61271600   -2.08068700   -0.70590800
 C                  2.61271600   -2.08068700    0.70590800
 C                  2.20253600   -4.29857900    0.69708700
 C                  2.20253600   -4.29857900   -0.69708700
 C                  2.76342200   -0.74866100   -1.27078000
 C                  2.76342200   -0.74866100    1.27078000
 H                  2.04142600   -5.21677800    1.25362300
 H                  2.04142600   -5.21677800   -1.25362300
 S                  3.37717900    0.37887200    0.00000000
 N                  2.39423900   -3.18363600    1.41738300
 N                  2.39423900   -3.18363600   -1.41738300
 C                 -2.07543900    1.18324500   -3.88093700
 C                 -3.27227400    1.13596100   -3.23740600
 C                 -3.14249500   -1.28633700   -3.13146000
 C                 -1.93650900   -1.25069900   -3.75355900
 H                 -3.58373100   -2.25086900   -2.91088500
 H                 -1.44814500   -2.18102200   -4.01959400
 C                  2.09792600    1.04059300   -2.88991200
 C                  0.94734700    1.27548300   -3.68797900
 C                  1.49701400    3.47094300   -3.75972200
 C                  2.62331500    3.23276100   -2.97093800
 C                  2.21424700   -0.33826400   -2.43996300
 C                  0.14463700    0.07943400   -3.88068500
 H                  1.27305700    4.47273700   -4.11521400
 H                  3.29356000    4.04000600   -2.69258700
 N                  0.64018100    2.50631700   -4.11214600
 N                  2.92590900    2.01020300   -2.51537900
 S                  1.14410400   -1.36075100   -3.45351400
 C                 -4.72504100   -1.29372000    0.68016000
 C                 -4.72504100   -1.29372000   -0.68016000
 C                 -4.72537000    1.12704300   -0.68114500
 C                 -4.72537000    1.12704300    0.68114500
 H                 -4.77880600    2.07708000   -1.19911900
 H                 -4.77880600    2.07708000    1.19911900
 C                  0.94734700    1.27548300    3.68797900
 C                  2.09792600    1.04059300    2.88991200
 C                  2.62331500    3.23276100    2.97093800
 C                  1.49701400    3.47094300    3.75972200
 C                  0.14463700    0.07943400    3.88068500
 C                  2.21424700   -0.33826400    2.43996300
 H                  3.29356000    4.04000600    2.69258700
 H                  1.27305700    4.47273700    4.11521400
 N                  2.92590900    2.01020300    2.51537900
 N                  0.64018100    2.50631700    4.11214600
 S                  1.14410400   -1.36075100    3.45351400
 C                 -1.23633400    0.00310500    3.93527800
 C                 -3.75724600   -0.08036200    2.63244000
 H                 -1.68088900    2.12192700    4.24262500
 H                 -3.82435700    2.05913400    3.10358100
 C                 -4.48700700   -0.08312100   -1.42471600
 C                 -4.48700700   -0.08312100    1.42471600
 H                 -4.81018000   -2.24017800    1.20083900
 H                 -4.81018000   -2.24017800   -1.20083900
 H                 -3.82435700    2.05913400   -3.10358100
 H                 -1.68088900    2.12192700   -4.24262500
 C                 -3.75724600   -0.08036200   -2.63244000
 C                 -1.23633400    0.00310500   -3.93527800

62
[6]C(TPz)2(PP)4 -- Singlet
 C                  2.04354700    1.99990500    3.78681900
 C                  0.94992500    1.62978500    4.51279200
 C                  1.79944400   -0.62819800    4.63950400
 C                  2.90175400   -0.25516600    3.92886600
 H                  1.74623500   -1.64126800    5.02106300
 H                  3.68237200   -0.98747800    3.76209100
 C                  1.51319000   -1.19679200   -3.03815700
 C                  2.77304700   -0.95862300   -2.43035800
 C                  3.24745300   -3.16186800   -2.65381100
 C                  2.00395800   -3.39002100   -3.23643300
 C                  0.67535300   -0.00731700   -3.11769700
 C                  2.91771600    0.41952600   -1.98113100
 H                  3.95247100   -3.97682100   -2.51672300
 H                  1.70803200   -4.38367500   -3.55777400
 S                  1.70205700    1.44277500   -2.84658300
 N                  3.64147500   -1.95312900   -2.22771000
 N                  1.11364900   -2.40216400   -3.42351800
 C                 -4.28334800    0.07746400    0.02502400
 C                 -4.29342900   -0.08474900    1.37439200
 C                 -3.27379800   -2.27430600    1.13906400
 C                 -3.24745300   -2.12112700   -0.21124500
 H                 -2.93416000   -3.21374800    1.55853400
 H                 -2.89537400   -2.93736900   -0.83075900
 C                 -1.51319000    1.19679200   -3.03815700
 C                 -2.77304700    0.95862300   -2.43035800
 C                 -3.24745300    3.16186800   -2.65381100
 C                 -2.00395800    3.39002100   -3.23643300
 C                 -0.67535300    0.00731700   -3.11769700
 C                 -2.91771600   -0.41952600   -1.98113100
 H                 -3.95247100    3.97682100   -2.51672300
 H                 -1.70803200    4.38367500   -3.55777400
 N                 -3.64147500    1.95312900   -2.22771000
 N                 -1.11364900    2.40216400   -3.42351800
 S                 -1.70205700   -1.44277500   -2.84658300
 C                 -0.94992500   -1.62978500    4.51279200
 C                 -2.04354700   -1.99990500    3.78681900
 C                 -2.90175400    0.25516600    3.92886600
 C                 -1.79944400    0.62819800    4.63950400
 H                 -3.68237200    0.98747800    3.76209100
 H                 -1.74623500    1.64126800    5.02106300
 C                  4.29342900    0.08474900    1.37439200
 C                  4.28334800   -0.07746400    0.02502400
 C                  3.24745300    2.12112700   -0.21124500
 C                  3.27379800    2.27430600    1.13906400
 H                  2.89537400    2.93736900   -0.83075900
 H                  2.93416000    3.21374800    1.55853400
 C                  2.95899200    1.02059900    3.26683600
 C                  0.66627400    0.24497600    4.76915300
 H                  2.15534700    3.04231000    3.51293500
 H                  0.22490900    2.38996900    4.77808100
 C                 -2.95899200   -1.02059900    3.26683600
 C                 -0.66627400   -0.24497600    4.76915300
 H                 -0.22490900   -2.38996900    4.77808100
 H                 -2.15534700   -3.04231000    3.51293500
 H                 -4.77372000    0.67345000    1.98221400
 H                 -4.73606700    0.94767300   -0.42737700
 C                 -3.59231700   -1.17113300    2.01025700
 C                 -3.53217500   -0.83576400   -0.81360100
 H                  4.77372000   -0.67345000    1.98221400
 H                  4.73606700   -0.94767300   -0.42737700
 C                  3.59231700    1.17113300    2.01025700
 C                  3.53217500    0.83576400   -0.81360100

61
[6]C(TPz)1(PP)5 -- Singlet
 C                  1.75431500    4.02581000    0.69394300
 C                  1.75431500    4.02581000   -0.69394300
 C                 -0.28097500    5.27882200   -0.69490000
 C                 -0.28097500    5.27882200    0.69490000
 H                 -1.08832200    5.77901200   -1.22075100
 H                 -1.08832200    5.77901200    1.22075100
 C                  0.60828900   -2.14047800    3.05370200
 C                  0.70675500   -0.93832900    3.73852600
 C                 -1.67403700   -0.74742900    3.77538700
 C                 -1.78070200   -1.93598000    3.06483400
 H                 -2.58543600   -0.23680000    4.06590600
 H                 -2.76420200   -2.31145200    2.79931000
 C                  0.60828900   -2.14047800   -3.05370200
 C                  0.70675500   -0.93832900   -3.73852600
 C                 -1.67403700   -0.74742900   -3.77538700
 C                 -1.78070200   -1.93598000   -3.06483400
 H                 -2.58543600   -0.23680000   -4.06590600
 H                 -2.76420200   -2.31145200   -2.79931000
 C                  0.24177200   -4.21662900    0.72678000
 C                  0.24177200   -4.21662900   -0.72678000
 C                  1.93396100   -5.71449800   -0.71792400
 C                  1.93396100   -5.71449800    0.71792400
 C                 -0.65398800   -3.30616100    1.28691800
 C                 -0.65398800   -3.30616100   -1.28691800
 H                  2.64332400   -6.34257200   -1.25276000
 H                  2.64332400   -6.34257200    1.25276000
 N                  1.12236700   -4.98198800   -1.43608700
 N                  1.12236700   -4.98198800    1.43608700
 S                 -1.50426100   -2.50681700    0.00000000
 C                 -1.01865700    3.32731300   -2.79524900
 C                 -1.29821800    2.13272400   -3.44052800
 C                  0.97262800    1.98399500   -4.15423700
 C                  1.25604700    3.17862700   -3.50211400
 H                  1.77254700    1.48739700   -4.69321200
 H                  2.26746300    3.57096800   -3.54252200
 C                 -1.01865700    3.32731300    2.79524900
 C                 -1.29821800    2.13272400    3.44052800
 C                  0.97262800    1.98399500    4.15423700
 C                  1.25604700    3.17862700    3.50211400
 H                  1.77254700    1.48739700    4.69321200
 H                  2.26746300    3.57096800    3.54252200
 C                  0.65008800    4.50731800    1.41634900
 C                  0.65008800    4.50731800   -1.41634900
 H                  2.52471700    3.45854700    1.20415500
 H                  2.52471700    3.45854700   -1.20415500
 C                 -0.27518400    1.34746300   -3.99965900
 C                  0.30030100    3.79508500   -2.67365100
 H                 -1.80905300    3.78966800   -2.21492900
 H                 -2.29852600    1.73064800   -3.33570400
 H                  1.70004900   -0.55105000   -3.93325300
 H                  1.50924000   -2.66176700   -2.75344900
 C                 -0.42323000   -0.13287100   -3.97836000
 C                 -0.63488000   -2.57547100   -2.56152700
 H                 -1.80905300    3.78966800    2.21492900
 H                 -2.29852600    1.73064800    3.33570400
 C                  0.30030100    3.79508500    2.67365100
 C                 -0.27518400    1.34746300    3.99965900
 H                  1.50924000   -2.66176700    2.75344900
 H                  1.70004900   -0.55105000    3.93325300
 C                 -0.42323000   -0.13287100    3.97836000
 C                 -0.63488000   -2.57547100    2.56152700

60
[6]C(PP)6 -- Singlet
 C                 -4.21038300    1.62823700    1.00577100
 C                 -3.51528600    2.83218000    1.00577100
 C                 -2.69899100    3.19662600   -0.08173300
 C                 -4.11785400    0.73908100   -0.08173300
 C                 -0.69376500    3.71735900    1.26481100
 C                 -1.41886400    3.93570700    0.08173300
 C                  3.51528600    2.83218000    1.00577100
 C                  0.69376500    3.71735900    1.26481100
 C                  1.41886400    3.93570700    0.08173300
 C                  4.21038300    1.62823700    1.00577100
 C                  4.11785400    0.73908100   -0.08173300
 C                  2.69899100    3.19662600   -0.08173300
 C                  3.56621000   -1.25786200    1.26481100
 C                  4.11785400   -0.73908100    0.08173300
 C                  2.87244500   -2.45949800    1.26481100
 C                  2.69899100   -3.19662600    0.08173300
 C                  0.69509700   -4.46041800    1.00577100
 C                 -0.69509700   -4.46041800    1.00577100
 C                 -1.41886400   -3.93570700   -0.08173300
 C                  1.41886400   -3.93570700   -0.08173300
 C                 -2.87244500   -2.45949800    1.26481100
 C                 -2.69899100   -3.19662600    0.08173300
 C                 -3.56621000   -1.25786200    1.26481100
 C                 -4.11785400   -0.73908100    0.08173300
 C                 -3.56621000    1.25786200   -1.26481100
 C                 -2.87244500    2.45949800   -1.26481100
 C                 -0.69509700    4.46041800   -1.00577100
 C                  2.87244500    2.45949800   -1.26481100
 C                  0.69509700    4.46041800   -1.00577100
 C                  3.56621000    1.25786200   -1.26481100
 C                  4.21038300   -1.62823700   -1.00577100
 C                  3.51528600   -2.83218000   -1.00577100
 C                  0.69376500   -3.71735900   -1.26481100
 C                 -0.69376500   -3.71735900   -1.26481100
 C                 -3.51528600   -2.83218000   -1.00577100
 C                 -4.21038300   -1.62823700   -1.00577100
 H                 -3.51302700    3.43694600    1.90734300
 H                 -1.20331100    3.34819000    2.14769500
 H                  3.51302700    3.43694600    1.90734300
 H                  1.20331100    3.34819000    2.14769500
 H                  4.73299600    1.32389800    1.90734300
 H                  3.50127400   -0.63199700    2.14769500
 H                  2.29796200   -2.71619300    2.14769500
 H                  1.21996900   -4.76084400    1.90734300
 H                 -1.21996900   -4.76084400    1.90734300
 H                 -2.29796200   -2.71619300    2.14769500
 H                 -3.50127400   -0.63199700    2.14769500
 H                 -3.50127400    0.63199700   -2.14769500
 H                 -1.21996900    4.76084400   -1.90734300
 H                  2.29796200    2.71619300   -2.14769500
 H                  1.21996900    4.76084400   -1.90734300
 H                  3.50127400    0.63199700   -2.14769500
 H                  4.73299600   -1.32389800   -1.90734300
 H                  3.51302700   -3.43694600   -1.90734300
 H                  1.20331100   -3.34819000   -2.14769500
 H                 -1.20331100   -3.34819000   -2.14769500
 H                 -3.51302700   -3.43694600   -1.90734300
 H                 -4.73299600   -1.32389800   -1.90734300
 H                 -4.73299600    1.32389800    1.90734300
 H                 -2.29796200    2.71619300   -2.14769500

