29
L
O       -1.835634000     -0.810814000     -0.729995000
P       -2.345175000      0.388618000     -0.010513000
C       -4.147416000      0.497715000     -0.211110000
C       -6.926365000      0.565179000     -0.472668000
C       -4.824342000     -0.581351000     -0.786357000
C       -4.868036000      1.616709000      0.223650000
C       -6.254186000      1.648955000      0.095758000
C       -6.212586000     -0.547005000     -0.915602000
H       -4.240324000     -1.438703000     -1.132913000
H       -4.334535000      2.473332000      0.647648000
H       -6.814350000      2.524702000      0.435122000
H       -6.739323000     -1.392308000     -1.367044000
H       -8.015128000      0.591875000     -0.574565000
N       -1.976951000      0.543784000      1.625422000
N       -1.714434000      1.912612000     -0.374172000
C       -2.590916000     -0.289246000      2.629131000
H       -1.896468000     -0.454998000      3.469353000
H       -2.827020000     -1.273380000      2.197517000
H       -3.526716000      0.146253000      3.032522000
C       -1.309971000      2.221612000     -1.727356000
H       -0.277913000      1.888090000     -1.946139000
H       -1.371523000      3.307646000     -1.906322000
H       -1.981078000      1.722961000     -2.442060000
C       -0.904442000      2.438924000      0.710444000
H       -0.922895000      3.541783000      0.711077000
H        0.153808000      2.120418000      0.615458000
C       -1.521743000      1.868768000      1.986764000
H       -2.359185000      2.508888000      2.337697000
H       -0.781038000      1.818958000      2.803351000
43
L-Ph
O       -1.452031000     -0.880614000     -0.334771000
P       -2.190472000      0.324294000      0.128041000
C       -3.938760000      0.219660000     -0.332115000
C       -6.641026000     -0.038931000     -0.974081000
C       -4.451852000     -1.023530000     -0.714697000
C       -4.781750000      1.336060000     -0.283785000
C       -6.130363000      1.206030000     -0.603471000
C       -5.803194000     -1.151164000     -1.031948000
H       -3.775325000     -1.880940000     -0.767869000
H       -4.376111000      2.316197000     -0.013952000
H       -6.785996000      2.080250000     -0.569775000
H       -6.202738000     -2.124338000     -1.329634000
H       -7.700591000     -0.139407000     -1.225769000
N       -2.096314000      0.701720000      1.781378000
N       -1.649429000      1.870476000     -0.325011000
C       -1.232892000      2.688271000      0.803968000
H       -1.520159000      3.739843000      0.650290000
H       -0.135391000      2.652040000      0.933796000
C       -1.953669000      2.123180000      2.025801000
H       -2.937834000      2.614790000      2.158910000
H       -1.369026000      2.298094000      2.942763000
C       -2.553683000     -0.169057000      2.790653000
C       -3.086457000      0.332208000      3.986030000
C       -2.470059000     -1.561148000      2.613442000
C       -3.529326000     -0.541262000      4.979132000
H       -3.164981000      1.408988000      4.149972000
C       -2.929798000     -2.418262000      3.606527000
H       -2.017312000     -1.955973000      1.700537000
C       -3.461226000     -1.918744000      4.796504000
H       -3.938795000     -0.130447000      5.906447000
H       -2.856379000     -3.498486000      3.451504000
H       -3.812735000     -2.599567000      5.575773000
C       -1.307422000      2.221308000     -1.644015000
C       -0.674300000      3.442133000     -1.919293000
C       -1.598427000      1.359907000     -2.717280000
C       -0.362596000      3.797793000     -3.231327000
H       -0.414461000      4.128140000     -1.111517000
C       -1.281260000      1.727936000     -4.018945000
H       -2.047705000      0.381806000     -2.533053000
C       -0.665617000      2.950160000     -4.291188000
H        0.130281000      4.756202000     -3.418076000
H       -1.514686000      1.038225000     -4.834854000
H       -0.417791000      3.231813000     -5.317500000
61
ZnCl2L2-singlet
Zn      -0.135746000     -1.679728000     -0.574213000
O        1.054332000      0.012063000     -0.360054000
P        2.488588000     -0.116784000      0.138557000
C        3.318884000      1.441433000     -0.251718000
C        4.673576000      3.788950000     -0.921797000
C        4.504479000      1.783671000      0.410641000
C        2.813260000      2.283883000     -1.247879000
C        3.492237000      3.454430000     -1.582239000
C        5.179039000      2.954634000      0.075872000
H        4.883707000      1.130747000      1.202200000
H        1.882130000      2.014706000     -1.753434000
H        3.096190000      4.109962000     -2.362482000
H        6.102270000      3.220551000      0.597642000
H        5.203565000      4.708946000     -1.184062000
N        2.772569000     -0.453968000      1.748581000
N        3.317316000     -1.436796000     -0.416001000
C        4.002542000     -2.165682000      0.637066000
H        3.965618000     -3.247179000      0.429304000
H        5.068785000     -1.867751000      0.702331000
C        3.246942000     -1.829492000      1.923957000
H        2.391342000     -2.512821000      2.063587000
H        3.906981000     -1.886752000      2.804666000
C        1.890361000      0.088277000      2.766374000
H        1.708681000      1.157437000      2.568379000
H        2.377911000      0.014459000      3.750908000
H        0.925344000     -0.449722000      2.791950000
C        3.637244000     -1.672092000     -1.807350000
H        3.526691000     -2.742852000     -2.034945000
H        4.661770000     -1.340356000     -2.059733000
H        2.905116000     -1.159368000     -2.446667000
O       -1.902345000     -0.732539000     -0.717297000
P       -2.416803000      0.467095000      0.052640000
C       -4.197639000      0.525071000     -0.223391000
C       -6.961502000      0.564479000     -0.577570000
C       -4.839968000     -0.562756000     -0.822322000
C       -4.941292000      1.637028000      0.191357000
C       -6.321512000      1.654865000      0.015282000
C       -6.223119000     -0.540568000     -0.996773000
H       -4.240864000     -1.416099000     -1.151229000
H       -4.430978000      2.496225000      0.637631000
H       -6.902317000      2.523932000      0.335793000
H       -6.725036000     -1.390974000     -1.465785000
H       -8.046102000      0.580537000     -0.717375000
N       -2.041822000      0.550788000      1.667838000
N       -1.760426000      1.966215000     -0.300233000
C       -2.542284000     -0.379090000      2.656096000
H       -1.791761000     -0.509676000      3.451138000
H       -2.671899000     -1.369336000      2.196839000
H       -3.494467000     -0.042839000      3.108146000
C       -1.323231000      2.234057000     -1.658089000
H       -0.379090000      1.709921000     -1.893613000
H       -1.185959000      3.317736000     -1.796822000
H       -2.089483000      1.898534000     -2.372610000
C       -0.903636000      2.431195000      0.786870000
H       -0.889808000      3.532760000      0.817657000
H        0.129263000      2.064307000      0.642686000
C       -1.508703000      1.840694000      2.061344000
H       -2.299398000      2.501206000      2.472309000
H       -0.742353000      1.711429000      2.844255000
Cl      -0.157735000     -2.615463000      1.479488000
Cl       0.448696000     -2.645613000     -2.462848000
61
ZnCl2L2-triplet
Zn      -0.144330000     -1.637409000     -0.569227000
O        1.047785000      0.048320000     -0.333466000
P        2.497686000     -0.079587000      0.124389000
C        3.309544000      1.464455000     -0.195070000
C        4.896515000      3.723585000     -0.935225000
C        4.744727000      1.637924000      0.277089000
C        2.726453000      2.493323000     -0.984644000
C        3.456339000      3.584327000     -1.352542000
C        5.469681000      2.734836000     -0.124173000
H        5.160608000      0.888813000      0.954055000
H        1.688374000      2.380995000     -1.307088000
H        3.009614000      4.369804000     -1.966920000
H        6.504985000      2.847270000      0.210639000
H        5.465315000      4.597636000     -1.256549000
N        2.807089000     -0.499250000      1.711534000
N        3.358919000     -1.348140000     -0.499139000
C        3.977076000     -2.198724000      0.502587000
H        3.847080000     -3.258216000      0.227122000
H        5.064291000     -1.997864000      0.572316000
C        3.260004000     -1.887941000      1.820698000
H        2.394421000     -2.558256000      1.962278000
H        3.941369000     -1.992211000      2.680669000
C        1.959307000      0.011682000      2.773298000
H        1.762772000      1.083268000      2.605604000
H        2.481404000     -0.079645000      3.738665000
H        0.999076000     -0.533403000      2.820148000
C        3.625342000     -1.554590000     -1.906568000
H        3.345413000     -2.578766000     -2.195924000
H        4.686553000     -1.366377000     -2.150393000
H        2.987142000     -0.890200000     -2.505807000
O       -1.910963000     -0.693331000     -0.735542000
P       -2.463385000      0.453799000      0.088232000
C       -4.226857000      0.542905000     -0.273629000
C       -6.968481000      0.630304000     -0.764214000
C       -4.841752000     -0.492507000     -0.983827000
C       -4.986157000      1.627169000      0.184011000
C       -6.355200000      1.669157000     -0.060759000
C       -6.214135000     -0.446536000     -1.226107000
H       -4.230308000     -1.323857000     -1.344709000
H       -4.495109000      2.446387000      0.718462000
H       -6.948201000      2.516621000      0.293427000
H       -6.695244000     -1.256152000     -1.781225000
H       -8.044574000      0.665096000     -0.956426000
N       -2.167115000      0.424692000      1.719246000
N       -1.787920000      1.970996000     -0.127521000
C       -2.698932000     -0.572656000      2.620725000
H       -1.947813000     -0.817971000      3.387072000
H       -2.883085000     -1.506068000      2.070562000
H       -3.631547000     -0.238205000      3.112554000
C       -1.314421000      2.339869000     -1.449113000
H       -0.382201000      1.807964000     -1.712551000
H       -1.143307000      3.426983000     -1.490650000
H       -2.076667000      2.092555000     -2.202987000
C       -0.954051000      2.334222000      1.015326000
H       -0.919814000      3.429819000      1.129611000
H        0.075624000      1.956798000      0.873903000
C       -1.606975000      1.662783000      2.224809000
H       -2.389407000      2.311016000      2.669211000
H       -0.863103000      1.448827000      3.010861000
Cl      -0.176728000     -2.597035000      1.474986000
Cl       0.466856000     -2.630206000     -2.435649000
5
[MnCl2F2]
Mn      -0.116544000      0.201821000      0.835106000
F       -0.158609000      0.274754000     -0.883872000
F       -0.940852000      1.629593000      1.329006000
Cl      -0.445669000     -1.897111000      2.004154000
Cl       1.865795000     -0.562603000      2.004140000
5
[MnBr2F2]
Mn      -0.130017000      0.225817000      0.815577000
F       -0.176205000      0.305137000     -0.902584000
F       -0.955625000      1.654858000      1.302027000
Br      -0.545194000     -2.007618000      2.036814000
Br       2.011163000     -0.531740000      2.036699000