77
[PPP]NiCl
Ni	0.027681	0.528081	-0.457865
Cl	0.254764	2.710713	-0.94538
P	-2.153386	0.414124	-0.032733
P	0.047275	-1.523461	-0.984351
P	2.220723	0.248088	-0.081546
N	-1.475147	-2.390647	-0.791453
N	0.781855	-2.624876	0.163754
C	-2.493149	-0.367311	1.598171
C	-3.679484	-1.072902	1.859058
C	-3.904063	-1.639873	3.116478
C	-2.948301	-1.506834	4.129315
C	-1.765466	-0.804875	3.879304
C	-1.538674	-0.242236	2.619861
C	-3.088465	1.987266	0.016451
C	-3.851106	2.378415	1.128847
C	-4.541017	3.595094	1.123213
C	-4.481256	4.431515	0.006307
C	-3.720081	4.051686	-1.104109
C	-3.019315	2.844727	-1.097466
C	-3.107302	-0.63438	-1.198483
C	-4.287575	-0.210532	-1.822618
C	-5.024418	-1.067659	-2.6467
C	-4.579587	-2.375356	-2.845486
C	-3.39933	-2.81857	-2.246258
C	-2.642012	-1.961618	-1.424139
C	-1.16136	-3.799696	-0.653958
C	-0.007332	-3.847058	0.348101
C	1.898374	-2.40785	0.956328
C	2.328112	-3.443839	1.831529
C	3.424024	-3.295603	2.670838
C	4.150471	-2.101464	2.684544
C	3.750188	-1.072676	1.839115
C	2.650571	-1.186756	0.963109
C	3.043045	1.666308	0.738529
C	2.398937	2.275506	1.827896
C	2.997418	3.342187	2.49839
C	4.241674	3.825811	2.078811
C	4.882484	3.235513	0.987216
C	4.287584	2.159553	0.319645
C	3.156689	0.010187	-1.640951
C	2.881641	0.869189	-2.72177
C	3.567418	0.719592	-3.928532
C	4.523718	-0.29133	-4.077756
C	4.796023	-1.151029	-3.010828
C	4.118441	-1.000754	-1.79611
H	-4.430735	-1.183509	1.074251
H	-4.830128	-2.189213	3.305761
H	-3.124979	-1.952114	5.111946
H	-1.011774	-0.700076	4.663802
H	-0.606388	0.292312	2.422503
H	-3.911642	1.735898	2.007945
H	-5.128498	3.88627		1.997862
H	-5.021182	5.382039	0.002364
H	-3.656375	4.706618	-1.976606
H	-2.403181	2.574062	-1.955442
H	-4.651238	0.802971	-1.649348
H	-5.94414	-0.714594	-3.11836
H	-5.147476	-3.059283	-3.481909
H	-3.05418	-3.836743	-2.430571
H	-0.855543	-4.261693	-1.615182
H	-2.033045	-4.356157	-0.275529
H	0.603866	-4.748616	0.178205
H	-0.394134	-3.889196	1.381981
H	1.786588	-4.386577	1.860148
H	3.708277	-4.124394	3.324916
H	5.015181	-1.973744	3.338982
H	4.313943	-0.139793	1.849673
H	1.413649	1.924909	2.141095
H	2.48287		3.809331	3.341789
H	4.705537	4.6686		2.597856
H	5.85051		3.613295	0.648065
H	4.796494	1.707361	-0.533028
H	2.128557	1.653466	-2.608424
H	3.347656	1.393951	-4.760209
H	5.053764	-0.409772	-5.026547
H	5.539916	-1.944594	-3.120424
H	4.340513	-1.676083	-0.967905
76
Neutral [PPP]Ni fragment
Ni                 0.02983700    0.27718400   -0.40207800
 P                 -2.12592600    0.45995000   -0.08743400
 P                  0.05650200   -1.75377600   -1.07695700
 P                  2.20000700    0.31049600   -0.12512400
 N                 -1.44611300   -2.55577200   -0.57874300
 N                  0.92349900   -2.74029300    0.10344200
 C                 -2.54554000    0.19575400    1.68555100
 C                 -3.54810700   -0.68691500    2.11573100
 C                 -3.81116900   -0.85134600    3.48037000
 C                 -3.08194600   -0.13228300    4.43046200
 C                 -2.08123100    0.75183400    4.01129500
 C                 -1.80992700    0.90754100    2.65074700
 C                 -2.95369200    2.05197300   -0.49482500
 C                 -3.93758800    2.64820100    0.31143900
 C                 -4.50079500    3.87715200   -0.04794100
 C                 -4.09612200    4.52254600   -1.21956700
 C                 -3.11795300    3.93647200   -2.03073700
 C                 -2.54558800    2.71664400   -1.66554800
 C                 -3.13668000   -0.80076900   -0.96409400
 C                 -4.39744400   -0.46395300   -1.48085100
 C                 -5.24484400   -1.41297400   -2.05680500
 C                 -4.82549900   -2.74360900   -2.11393800
 C                 -3.57128100   -3.10864600   -1.63018200
 C                 -2.69027300   -2.16081400   -1.05643000
 C                 -1.12401000   -3.95666900   -0.37617700
 C                  0.19343100   -3.97074300    0.41641400
 C                  2.13335000   -2.47799900    0.71243300
 C                  2.75510100   -3.52572900    1.45624300
 C                  3.98194300   -3.37379900    2.08551200
 C                  4.67259400   -2.16009400    2.01509600
 C                  4.08171000   -1.11228500    1.31728500
 C                  2.83472300   -1.21866400    0.66699500
 C                  2.92521000    1.65905400    0.90045200
 C                  2.38864000    1.85541200    2.18760100
 C                  2.84842000    2.88876300    3.00308700
 C                  3.84377900    3.75966000    2.54123700
 C                  4.37755600    3.57924500    1.26379200
 C                  3.92661400    2.53353100    0.44906600
 C                  3.09433400    0.45192700   -1.72719800
 C                  2.64230400    1.41508000   -2.64832500
 C                  3.26530500    1.56524800   -3.88847000
 C                  4.34254900    0.74229600   -4.23534400
 C                  4.79157000   -0.22557600   -3.33351100
 C                  4.17399200   -0.36973600   -2.08629700
 H                 -4.12727400   -1.25095900    1.38260300
 H                 -4.59266100   -1.54590700    3.79991100
 H                 -3.28894800   -0.26202500    5.49594400
 H                 -1.50394400    1.31613100    4.74840000
 H                 -1.01668700    1.58749300    2.32847800
 H                 -4.26730200    2.15331900    1.22686600
 H                 -5.26231600    4.33053500    0.59221000
 H                 -4.53760400    5.48284900   -1.49831200
 H                 -2.79195200    4.43700900   -2.94619200
 H                 -1.76651400    2.27331400   -2.29234200
 H                 -4.73607200    0.57097200   -1.41508300
 H                 -6.22094700   -1.11472300   -2.44560000
 H                 -5.47197900   -3.50744800   -2.55498500
 H                 -3.25420900   -4.14797500   -1.71747400
 H                 -0.99409900   -4.49777500   -1.33571900
 H                 -1.92065000   -4.46540800    0.19042900
 H                  0.77064400   -4.87405000    0.15098400
 H                 -0.00734200   -4.01318800    1.50214800
 H                  2.26025800   -4.49133200    1.53268500
 H                  4.40287800   -4.21913900    2.63725900
 H                  5.64180900   -2.02867600    2.50042400
 H                  4.60445500   -0.15521700    1.27960100
 H                  1.60362800    1.18639100    2.55080800
 H                  2.42535900    3.02088200    4.00250300
 H                  4.19888800    4.57517600    3.17645600
 H                  5.15608000    4.25254200    0.89501900
 H                  4.36140400    2.40179300   -0.54317000
 H                  1.79012500    2.04969600   -2.38942400
 H                  2.90227500    2.31980900   -4.59122100
 H                  4.82559800    0.85190900   -5.20980200
 H                  5.62810400   -0.87692700   -3.60011500
 H                  4.53247500   -1.13219600   -1.39266000
76
cationic [PPP]Ni fragment
Ni                 0.02819700    0.23610600   -0.08074500
 P                 -2.17751700    0.37300900    0.04064700
 P                  0.11042100   -1.65131100   -1.01754400
 P                  2.24337000    0.27162000    0.00328000
 N                 -1.33228700   -2.50148800   -0.68262200
 N                  1.01808900   -2.74132000   -0.07285900
 C                 -2.81474300    0.04776600    1.72233100
 C                 -3.91970600   -0.78049000    1.97680500
 C                 -4.35735900   -0.98705500    3.28941500
 C                 -3.70218200   -0.36683600    4.35634600
 C                 -2.60037800    0.46077700    4.11106400
 C                 -2.15467600    0.66105500    2.80380300
 C                 -2.79288100    2.02711800   -0.42604900
 C                 -3.80089600    2.69383600    0.28995900
 C                 -4.22797700    3.96236100   -0.11525100
 C                 -3.65757100    4.57335600   -1.23540400
 C                 -2.65188200    3.91567000   -1.95267600
 C                 -2.21616000    2.65318400   -1.54730300
 C                 -3.07477700   -0.80040800   -1.04261800
 C                 -4.29446000   -0.44276600   -1.63947400
 C                 -5.03688300   -1.36457800   -2.38023300
 C                 -4.56072100   -2.66892000   -2.53143100
 C                 -3.33756100   -3.03884200   -1.97097700
 C                 -2.57547200   -2.11605300   -1.23582800
 C                 -1.10614800   -3.83916300   -0.13601800
 C                  0.18922300   -3.71831800    0.65980900
 C                  2.39109600   -2.59693700    0.22379100
 C                  3.14283100   -3.76250900    0.49164200
 C                  4.49561300   -3.70615200    0.80439700
 C                  5.15466300   -2.47336100    0.85702500
 C                  4.43436400   -1.31462200    0.59265600
 C                  3.05936400   -1.33954600    0.27617300
 C                  2.94298400    1.38621000    1.27181100
 C                  2.39977800    1.31626100    2.56808900
 C                  2.89643700    2.12957700    3.58808100
 C                  3.93255900    3.03144100    3.32227300
 C                  4.47175700    3.11361900    2.03524900
 C                  3.98233600    2.29568000    1.01234200
 C                  2.85061100    0.89224800   -1.60475000
 C                  2.41348000    2.16252600   -2.03035800
 C                  2.79938600    2.66335700   -3.27406300
 C                  3.61431600    1.89798000   -4.11674900
 C                  4.04319800    0.63384300   -3.70712400
 C                  3.66625400    0.13127900   -2.45687700
 H                 -4.44562000   -1.26535200    1.15258700
 H                 -5.21842100   -1.63326100    3.47645000
 H                 -4.04846000   -0.52779700    5.38008600
 H                 -2.08524900    0.94863600    4.94206100
 H                 -1.28957200    1.30475900    2.62120500
 H                 -4.25412100    2.22724300    1.16651400
 H                 -5.01167200    4.47406400    0.44852300
 H                 -3.99396700    5.56454200   -1.54877500
 H                 -2.20213900    4.39068100   -2.82784300
 H                 -1.42439000    2.14870600   -2.10872200
 H                 -4.67853300    0.57049300   -1.50862200
 H                 -5.98654400   -1.06589300   -2.82895100
 H                 -5.13472700   -3.40199400   -3.10308900
 H                 -2.95911400   -4.05110300   -2.12269800
 H                 -0.99651900   -4.59302300   -0.93798200
 H                 -1.94938900   -4.14110100    0.50352400
 H                  0.68533700   -4.69349300    0.73486800
 H                  0.00048400   -3.35222900    1.68567200
 H                  2.65945200   -4.73739900    0.43157200
 H                  5.04000100   -4.63304400    0.99966100
 H                  6.21710100   -2.41747200    1.10211200
 H                  4.94724500   -0.35243000    0.64403400
 H                  1.58530700    0.61795300    2.78041700
 H                  2.47157100    2.06341300    4.59255300
 H                  4.31769600    3.67258400    4.11875600
 H                  5.28013300    3.81766400    1.82373400
 H                  4.41195800    2.37111300    0.01179400
 H                  1.77463900    2.76936300   -1.38256300
 H                  2.46167700    3.65364900   -3.58903800
 H                  3.91302800    2.28900800   -5.09224400
 H                  4.67869100    0.03180100   -4.36096500
 H                  4.01296400   -0.85667300   -2.15040700
152
([PPP]Ni)2+
 Ni                 1.25578400    0.00001100   -0.00001800
 P                 -0.15713200    0.24013100    1.74408300
 N                  0.15414000    1.51418900    2.85495900
 C                  0.41713100    2.83702200    2.45868500
 C                  1.40221400    3.11955800    1.47279600
 P                  2.48981900    1.76146100    0.85826600
 C                  3.55702800    1.43847500    2.32567900
 C                  4.41162100    0.32402700    2.29668500
 C                  5.27990500    0.06034600    3.35946500
 C                  5.29953200    0.90241200    4.47527300
 C                  4.45265600    2.01391300    4.51599200
 C                  3.59117500    2.28408700    3.44801400
 C                  3.63500000    2.64556700   -0.27855800
 C                  3.20100600    2.90243100   -1.59015400
 C                  4.01399600    3.59907800   -2.48627500
 C                  5.28534600    4.03034800   -2.09228800
 C                  5.73329500    3.76586900   -0.79498600
 C                  4.91269100    3.08393900    0.10973400
 C                  1.60713200    4.45546800    1.09505000
 C                  0.89872900    5.50355500    1.68885200
 C                 -0.02234900    5.22388300    2.69873100
 C                 -0.26343100    3.90226700    3.07516700
 C                 -0.23385800    1.17896900    4.22352200
 H                  4.40683900   -0.34684800    1.43740300
 H                  5.93773900   -0.81049700    3.31320600
 H                  5.97529200    0.69567300    5.30889700
 H                  4.46677700    2.68258900    5.38053300
 H                  2.95249800    3.16713800    3.48942600
 H                  2.21669600    2.55808700   -1.91206500
 H                  3.65459900    3.80052100   -3.49827900
 H                  5.92529200    4.57014200   -2.79477100
 H                  6.72529100    4.09795100   -0.47874900
 H                  5.27488700    2.89771400    1.12143400
 H                  2.35752000    4.69062400    0.34056100
 H                  1.08706800    6.53315800    1.37720600
 H                 -0.56787600    6.03309600    3.19019800
 H                 -1.00147400    3.69052100    3.85033500
 H                 -1.30900200    1.36117900    4.41089300
 H                  0.35104800    1.77566200    4.93922100
 N                 -0.31679300   -0.87343900    3.05167700
 C                 -0.45064500   -2.26226100    2.88049900
 C                 -1.32779400   -2.80799500    1.89970300
 P                 -2.46274800   -1.69027900    0.97948500
 C                 -3.63128300   -1.17192200    2.31677200
 C                 -4.55097900   -0.14622600    2.04196700
 C                 -5.49171800    0.25126600    2.99522700
 C                 -5.52146000   -0.36359800    4.25039600
 C                 -4.60983100   -1.38268900    4.53898700
 C                 -3.67566000   -1.78790200    3.57972800
 C                 -3.51634100   -2.84449400    0.00378300
 C                 -3.25659500   -3.01762800   -1.36356400
 C                 -4.02870600   -3.89396200   -2.13212800
 C                 -5.08049100   -4.60149000   -1.54466500
 C                 -5.35654300   -4.42869800   -0.18388900
 C                 -4.58188400   -3.55755500    0.58524600
 C                 -1.37003000   -4.20053200    1.73536500
 C                 -0.62202000   -5.06033100    2.54371900
 C                  0.17442700   -4.52449500    3.55599800
 C                  0.26497100   -3.14113600    3.71694300
 C                  0.07767200   -0.30907500    4.34302600
 H                 -4.53640500    0.35674100    1.07494600
 H                 -6.19732200    1.05011100    2.75525900
 H                 -6.25380500   -0.05205500    4.99933700
 H                 -4.62836900   -1.87448600    5.51506500
 H                 -2.98614900   -2.59761800    3.82148000
 H                 -2.44990400   -2.45025200   -1.82833900
 H                 -3.81361100   -4.01667400   -3.19651500
 H                 -5.68896900   -5.28205500   -2.14553300
 H                 -6.18079600   -4.97438100    0.28213200
 H                 -4.81274500   -3.43242500    1.64416000
 H                 -2.02562200   -4.62776600    0.97624700
 H                 -0.68528700   -6.14066100    2.39735200
 H                  0.74197700   -5.18176200    4.21948300
 H                  0.91490100   -2.73744100    4.49420100
 H                  1.15391600   -0.45656300    4.54976600
 H                 -0.49955900   -0.78195900    5.15214700
 Ni                -1.33793700    0.00001300   -0.00000200
 P                 -0.15715900   -0.24011200   -1.74410200
 N                 -0.31685300    0.87345700   -3.05170200
 C                 -0.45068000    2.26228200   -2.88053300
 C                 -1.32782100    2.80803400   -1.89973800
 P                 -2.46273600    1.69033700   -0.97945100
 C                 -3.63133700    1.17191200   -2.31665000
 C                 -4.55104300    0.14626500   -2.04170800
 C                 -5.49183600   -0.25128900   -2.99488600
 C                 -5.52162000    0.36346300   -4.25011200
 C                 -4.60997300    1.38249600   -4.53883600
 C                 -3.67574600    1.78776900   -3.57965600
 C                 -3.51630900    2.84459200   -0.00377800
 C                 -3.25658700    3.01776500    1.36356300
 C                 -4.02870700    3.89412900    2.13208700
 C                 -5.08046500    4.60165800    1.54457800
 C                 -5.35648600    4.42883400    0.18380000
 C                 -4.58182500    3.55765300   -0.58528800
 C                 -1.37005900    4.20057700   -1.73543000
 C                 -0.62206200    5.06036100   -2.54381000
 C                  0.17437900    4.52450500   -3.55608200
 C                  0.26492300    3.14114400   -3.71700100
 C                  0.07758600    0.30907900   -4.34305400
 H                 -4.53644000   -0.35661300   -1.07463800
 H                 -6.19745300   -1.05009200   -2.75481300
 H                 -6.25401100    0.05187700   -4.99899000
 H                 -4.62854500    1.87421100   -5.51495500
 H                 -2.98623600    2.59745400   -3.82150600
 H                 -2.44991600    2.45039100    1.82837300
 H                 -3.81363400    4.01687000    3.19647500
 H                 -5.68894600    5.28225000    2.14541100
 H                 -6.18072000    4.97451800   -0.28225600
 H                 -4.81266000    3.43249100   -1.64420600
 H                 -2.02564500    4.62782700   -0.97631600
 H                 -0.68533600    6.14069300   -2.39747000
 H                  0.74192400    5.18175900   -4.21958600
 H                  0.91484200    2.73743700   -4.49426100
 H                  1.15382900    0.45654700   -4.54981400
 H                 -0.49965000    0.78196800   -5.15216800
 N                  0.15407200   -1.51417600   -2.85498200
 C                  0.41702600   -2.83701100   -2.45870100
 C                  1.40211900   -3.11957000   -1.47282800
 P                  2.48976400   -1.76149500   -0.85831100
 C                  3.55698100   -1.43852500   -2.32572400
 C                  4.41167100   -0.32415300   -2.29669000
 C                  5.27998100   -0.06051200   -3.35945900
 C                  5.29953100   -0.90253400   -4.47530200
 C                  4.45255200   -2.01395200   -4.51606600
 C                  3.59104700   -2.28409000   -3.44809700
 C                  3.63493600   -2.64561500    0.27852000
 C                  3.20095900   -2.90240500    1.59013700
 C                  4.01393600   -3.59904900    2.48627400
 C                  5.28525800   -4.03039200    2.09228100
 C                  5.73319600   -3.76598100    0.79496100
 C                  4.91260800   -3.08405000   -0.10977200
 C                  1.60700200   -4.45548800   -1.09508400
 C                  0.89854000   -5.50355300   -1.68885400
 C                 -0.02256600   -5.22385500   -2.69870100
 C                 -0.26360500   -3.90223500   -3.07514400
 C                 -0.23396400   -1.17895800   -4.22353400
 H                  4.40696300    0.34669200   -1.43738400
 H                  5.93790000    0.81026500   -3.31316400
 H                  5.97531000   -0.69582300   -5.30891800
 H                  4.46661200   -2.68259800   -5.38063200
 H                  2.95230000   -3.16708800   -3.48954200
 H                  2.21667700   -2.55799200    1.91206100
 H                  3.65454600   -3.80043400    3.49829200
 H                  5.92519300   -4.57018700    2.79477500
 H                  6.72517100   -4.09812100    0.47872300
 H                  5.27479500   -2.89788800   -1.12148600
 H                  2.35740000   -4.69067000   -0.34061400
 H                  1.08684800   -6.53316000   -1.37720500
 H                 -0.56814000   -6.03305100   -3.19014300
 H                 -1.00166800   -3.69046800   -3.85028800
 H                 -1.30911700   -1.36115100   -4.41086900
 H                  0.35090900   -1.77566600   -4.93924800


