37
Pt13CO12
Pt        0.000000    0.000000    0.000000
Pt        0.000000    0.000000    2.778901
Pt        2.365669   -0.768652    1.242627
Pt        0.000000   -2.487412    1.242627
Pt       -2.365669   -0.768652    1.242627
Pt       -1.462064    2.012358    1.242627
Pt        1.462064    2.012358    1.242627
Pt        0.000000    0.000000   -2.778901
Pt       -2.365669    0.768652   -1.242627
Pt        0.000000    2.487412   -1.242627
Pt        2.365669    0.768652   -1.242627
Pt        1.462064   -2.012358   -1.242627
Pt       -1.462064   -2.012358   -1.242627
C         0.000000    0.000000    4.607599
C         3.924128   -1.275027    2.054633
C         0.000000   -4.126073    2.054633
C        -3.924128   -1.275027    2.054633
C        -2.425245    3.338063    2.054633
C         2.425245    3.338063    2.054633
C         0.000000    0.000000   -4.607599
C        -3.924128    1.275027   -2.054633
C         0.000000    4.126073   -2.054633
C         3.924128    1.275027   -2.054633
C         2.425245   -3.338063   -2.054633
C        -2.425245   -3.338063   -2.054633
O         0.000000    0.000000    5.831761
O         4.968459   -1.614350    2.596376
O         0.000000   -5.224147    2.596376
O        -4.968459   -1.614350    2.596376
O        -3.070676    4.226424    2.596376
O         3.070676    4.226424    2.596376
O         0.000000    0.000000   -5.831761
O        -4.968459    1.614350   -2.596376
O         0.000000    5.224147   -2.596376
O         4.968459    1.614350   -2.596376
O         3.070676   -4.226424   -2.596376
O        -3.070676   -4.226424   -2.596376
53
Pt19CO17_10-
Pt        0.000000    0.000000    1.305388
Pt        0.000000    0.000000    4.205883
Pt        0.763025    2.348350    2.545560
Pt        2.469201    0.000000    2.545560
Pt        0.763025   -2.348350    2.545560
Pt       -1.997626   -1.451360    2.545560
Pt       -1.997626    1.451360    2.545560
Pt        0.000000    0.000000   -1.305388
Pt       -0.781414   -2.404946    0.000000
Pt       -2.528710    0.000000    0.000000
Pt       -0.781414    2.404946    0.000000
Pt        2.045769    1.486338    0.000000
Pt        2.045769   -1.486338    0.000000
Pt        0.000000    0.000000   -4.205883
Pt        0.763025    2.348350   -2.545560
Pt        2.469201    0.000000   -2.545560
Pt        0.763025   -2.348350   -2.545560
Pt       -1.997626   -1.451360   -2.545560
Pt       -1.997626    1.451360   -2.545560
C         0.000000    0.000000    6.032652
O         0.000000    0.000000    7.266123
C         0.000000    0.000000   -6.032652
O         0.000000    0.000000   -7.266123
C         1.257074    3.868874    3.412123
C         4.067975    0.000000    3.412123
C         1.257074   -3.868874    3.412123
C        -3.291061   -2.391096    3.412123
C        -3.291061    2.391096    3.412123
C         1.257074    3.868874   -3.412123
C         4.067975    0.000000   -3.412123
C         1.257074   -3.868874   -3.412123
C        -3.291061   -2.391096   -3.412123
C        -3.291061    2.391096   -3.412123
O         1.584075    4.875282    4.029038
O         5.126175    0.000000    4.029038
O         1.584075   -4.875282    4.029038
O        -4.147162   -3.013090    4.029038
O        -4.147162    3.013090    4.029038
O         1.584075    4.875282   -4.029038
O         5.126175    0.000000   -4.029038
O         1.584075   -4.875282   -4.029038
O        -4.147162   -3.013090   -4.029038
O        -4.147162    3.013090   -4.029038
C        -1.353655   -4.166122    0.000000
O        -1.724992   -5.308979    0.000000
C        -4.380520    0.000000    0.000000
O        -5.582191    0.000000    0.000000
C        -1.353655    4.166122    0.000000
O        -1.724992    5.308979    0.000000
C         3.543915    2.574805    0.000000
O         4.516087    3.281129    0.000000
C         3.543915   -2.574805    0.000000
O         4.516087   -3.281129    0.000000
53
Pt19CO17_8—_trip
Pt        0.000000    0.000000    1.285654
Pt        0.000000    0.000000    4.120306
Pt        0.756505    2.328282    2.491583
Pt        2.448100    0.000000    2.491583
Pt        0.756505   -2.328282    2.491583
Pt       -1.980555   -1.438957    2.491583
Pt       -1.980555    1.438957    2.491583
Pt        0.000000    0.000000   -1.285654
Pt       -0.777207   -2.391999    0.000000
Pt       -2.515096    0.000000    0.000000
Pt       -0.777207    2.391999    0.000000
Pt        2.034756    1.478336    0.000000
Pt        2.034756   -1.478336    0.000000
Pt        0.000000    0.000000   -4.120306
Pt        0.756505    2.328282   -2.491583
Pt        2.448100    0.000000   -2.491583
Pt        0.756505   -2.328282   -2.491583
Pt       -1.980555   -1.438957   -2.491583
Pt       -1.980555    1.438957   -2.491583
C         0.000000    0.000000    5.951554
O         0.000000    0.000000    7.165151
C         0.000000    0.000000   -5.951554
O         0.000000    0.000000   -7.165151
C         1.255642    3.864469    3.339725
C         4.063343    0.000000    3.339725
C         1.255642   -3.864469    3.339725
C        -3.287313   -2.388373    3.339725
C        -3.287313    2.388373    3.339725
C         1.255642    3.864469   -3.339725
C         4.063343    0.000000   -3.339725
C         1.255642   -3.864469   -3.339725
C        -3.287313   -2.388373   -3.339725
C        -3.287313    2.388373   -3.339725
O         1.580484    4.864228    3.935755
O         5.114552    0.000000    3.935755
O         1.580484   -4.864228    3.935755
O        -4.137760   -3.006258    3.935755
O        -4.137760    3.006258    3.935755
O         1.580484    4.864228   -3.935755
O         5.114552    0.000000   -3.935755
O         1.580484   -4.864228   -3.935755
O        -4.137760   -3.006258   -3.935755
O        -4.137760    3.006258   -3.935755
C        -1.348530   -4.150348    0.000000
O        -1.716256   -5.282091    0.000000
C        -4.363935    0.000000    0.000000
O        -5.553919    0.000000    0.000000
C        -1.348530    4.150348    0.000000
O        -1.716256    5.282091    0.000000
C         3.530497    2.565056    0.000000
O         4.493215    3.264512    0.000000
C         3.530497   -2.565056    0.000000
O         4.493215   -3.264512    0.000000
63
Pt19CO22_4-
Pt        0.000000    0.000000    1.355162
Pt        0.000000    0.000000    4.092925
Pt        2.440160    0.000000    2.789083
Pt        0.754051   -2.320730    2.789083
Pt       -1.974131   -1.434290    2.789083
Pt       -1.974131    1.434290    2.789083
Pt        0.754051    2.320730    2.789083
Pt        0.000000    0.000000   -1.355162
Pt        2.462445    0.000000    0.000000
Pt        0.760937   -2.341924    0.000000
Pt       -1.992160   -1.447389    0.000000
Pt       -1.992160    1.447389    0.000000
Pt        0.760937    2.341924    0.000000
Pt        0.000000    0.000000   -4.092925
Pt        2.440160    0.000000   -2.789083
Pt        0.754051   -2.320730   -2.789083
Pt       -1.974131   -1.434290   -2.789083
Pt       -1.974131    1.434290   -2.789083
Pt        0.754051    2.320730   -2.789083
C         0.000000    0.000000    5.966999
O         0.000000    0.000000    7.143632
C         0.000000    0.000000   -5.966999
O         0.000000    0.000000   -7.143632
C         3.438826    0.000000    4.351071
C         1.062656   -3.270518    4.351071
C        -2.782069   -2.021291    4.351071
C        -2.782069    2.021291    4.351071
C         1.062656    3.270518    4.351071
C         3.438826    0.000000   -4.351071
C         1.062656   -3.270518   -4.351071
C        -2.782069   -2.021291   -4.351071
C        -2.782069    2.021291   -4.351071
C         1.062656    3.270518   -4.351071
O         4.028938    0.000000    5.363607
O         1.245010   -3.831748    5.363607
O        -3.259479   -2.368150    5.363607
O        -3.259479    2.368150    5.363607
O         1.245010    3.831748    5.363607
O         4.028938    0.000000   -5.363607
O         1.245010   -3.831748   -5.363607
O        -3.259479   -2.368150   -5.363607
O        -3.259479    2.368150   -5.363607
O         1.245010    3.831748   -5.363607
C         3.919426    0.000000    1.376690
O         5.109787    0.000000    1.464513
C         1.211169   -3.727595    1.376690
O         1.579011   -4.859696    1.464513
C        -3.170882   -2.303781    1.376690
O        -4.133904   -3.003457    1.464513
C        -3.170882    2.303781    1.376690
O        -4.133904    3.003457    1.464513
C         1.211169    3.727595    1.376690
O         1.579011    4.859696    1.464513
C         3.919426    0.000000   -1.376690
O         5.109787    0.000000   -1.464513
C         1.211169   -3.727595   -1.376690
O         1.579011   -4.859696   -1.464513
C        -3.170882   -2.303781   -1.376690
O        -4.133904   -3.003457   -1.464513
C        -3.170882    2.303781   -1.376690
O        -4.133904    3.003457   -1.464513
C         1.211169    3.727595   -1.376690
O         1.579011    4.859696   -1.464513
57
Pt13_Pt4_CO
Pt        0.000000    0.000000    0.000000
Pt       -1.484910    0.000000    2.286202
Pt        1.484910    0.000000    2.286202
Pt        0.000000   -2.324071    1.451999
Pt       -2.262212   -1.509466    0.000000
Pt       -2.262212    1.509466    0.000000
Pt        0.000000    2.324071    1.451999
Pt        1.484910    0.000000   -2.286202
Pt       -1.484910    0.000000   -2.286202
Pt        0.000000    2.324071   -1.451999
Pt        2.262212    1.509466    0.000000
Pt        2.262212   -1.509466    0.000000
Pt        0.000000   -2.324071   -1.451999
Pt        0.000000   -1.467871    4.095165
Pt        0.000000    1.467871    4.095165
Pt        0.000000   -1.467871   -4.095165
Pt        0.000000    1.467871   -4.095165
C        -2.855700    0.000000    3.562031
C         2.855700    0.000000    3.562031
C         0.000000   -4.140998    1.892985
C         0.000000    4.140998    1.892985
C         2.855700    0.000000   -3.562031
C        -2.855700    0.000000   -3.562031
C         0.000000    4.140998   -1.892985
C         0.000000   -4.140998   -1.892985
O        -3.735316    0.000000    4.311700
O         3.735316    0.000000    4.311700
O         0.000000   -5.281135    2.091931
O         0.000000    5.281135    2.091931
O         3.735316    0.000000   -4.311700
O        -3.735316    0.000000   -4.311700
O         0.000000    5.281135   -2.091931
O         0.000000   -5.281135   -2.091931
C        -3.658992    0.000000    0.000000
C         3.658992    0.000000    0.000000
O        -4.838714    0.000000    0.000000
O         4.838714    0.000000    0.000000
C         0.000000    0.000000    5.505338
C         0.000000    0.000000   -5.505338
O         0.000000    0.000000    6.686770
O         0.000000    0.000000   -6.686770
C         0.000000   -2.936521    5.256442
C         0.000000    2.936521    5.256442
C         0.000000   -2.936521   -5.256442
C         0.000000    2.936521   -5.256442
O         0.000000   -3.861176    5.950071
O         0.000000    3.861176    5.950071
O         0.000000   -3.861176   -5.950071
O         0.000000    3.861176   -5.950071
C        -3.465323   -2.974572    0.000000
C        -3.465323    2.974572    0.000000
C         3.465323    2.974572    0.000000
C         3.465323   -2.974572    0.000000
O        -4.105349   -3.934341    0.000000
O        -4.105349    3.934341    0.000000
O         4.105349    3.934341    0.000000
O         4.105349   -3.934341    0.000000
73
Pt13_Pt4_PH3
Pt        0.000000    0.000000    0.000000
Pt       -1.511139    0.000000    2.278738
Pt        1.511139    0.000000    2.278738
Pt        0.000000   -2.318926    1.445384
Pt       -2.271366   -1.472398    0.000000
Pt       -2.271366    1.472398    0.000000
Pt        0.000000    2.318926    1.445384
Pt        1.511139    0.000000   -2.278738
Pt       -1.511139    0.000000   -2.278738
Pt        0.000000    2.318926   -1.445384
Pt        2.271366    1.472398    0.000000
Pt        2.271366   -1.472398    0.000000
Pt        0.000000   -2.318926   -1.445384
Pt        0.000000   -1.445724    4.093709
Pt        0.000000    1.445724    4.093709
Pt        0.000000   -1.445724   -4.093709
Pt        0.000000    1.445724   -4.093709
C        -2.856654    0.000000    3.570527
C         2.856654    0.000000    3.570527
C         0.000000   -4.114461    1.917975
C         0.000000    4.114461    1.917975
C         2.856654    0.000000   -3.570527
C        -2.856654    0.000000   -3.570527
C         0.000000    4.114461   -1.917975
C         0.000000   -4.114461   -1.917975
O        -3.735866    0.000000    4.329518
O         3.735866    0.000000    4.329518
O         0.000000   -5.259708    2.136947
O         0.000000    5.259708    2.136947
O         3.735866    0.000000   -4.329518
O        -3.735866    0.000000   -4.329518
O         0.000000    5.259708   -2.136947
O         0.000000   -5.259708   -2.136947
C        -3.669325    0.000000    0.000000
C         3.669325    0.000000    0.000000
O        -4.861429    0.000000    0.000000
O         4.861429    0.000000    0.000000
C         0.000000    0.000000    5.486183
C         0.000000    0.000000   -5.486183
O         0.000000    0.000000    6.682348
O         0.000000    0.000000   -6.682348
P         0.000000   -3.142721    5.523273
P         0.000000    3.142721    5.523273
P         0.000000   -3.142721   -5.523273
P         0.000000    3.142721   -5.523273
H         0.000000   -4.480885    5.036610
H         1.071299   -3.260908    6.456256
H        -1.071299   -3.260908    6.456256
H         0.000000    4.480885    5.036610
H        -1.071299    3.260908    6.456256
H         1.071299    3.260908    6.456256
H         0.000000   -4.480885   -5.036610
H        -1.071299   -3.260908   -6.456256
H         1.071299   -3.260908   -6.456256
H         0.000000    4.480885   -5.036610
H         1.071299    3.260908   -6.456256
H        -1.071299    3.260908   -6.456256
P        -3.713441   -3.192524    0.000000
P        -3.713441    3.192524    0.000000
P         3.713441    3.192524    0.000000
P         3.713441   -3.192524    0.000000
H        -3.167508   -4.506772    0.000000
H        -4.637644   -3.344978    1.073966
H        -4.637644   -3.344978   -1.073966
H        -3.167508    4.506772    0.000000
H        -4.637644    3.344978   -1.073966
H        -4.637644    3.344978    1.073966
H         3.167508    4.506772    0.000000
H         4.637644    3.344978    1.073966
H         4.637644    3.344978   -1.073966
H         3.167508   -4.506772    0.000000
H         4.637644   -3.344978   -1.073966
H         4.637644   -3.344978    1.073966
53
Pt13_Au4_CO
Pt        0.000000    0.000000    0.000000
Pt       -1.459225    0.000000    2.311017
Pt        1.459225    0.000000    2.311017
Pt        0.000000   -2.357107    1.393948
Pt       -2.276257   -1.482103    0.000000
Pt       -2.276257    1.482103    0.000000
Pt        0.000000    2.357107    1.393948
Pt        1.459225    0.000000   -2.311017
Pt       -1.459225    0.000000   -2.311017
Pt        0.000000    2.357107   -1.393948
Pt        2.276257    1.482103    0.000000
Pt        2.276257   -1.482103    0.000000
Pt        0.000000   -2.357107   -1.393948
Au        0.000000   -1.600917    4.053336
Au        0.000000    1.600917    4.053336
Au        0.000000   -1.600917   -4.053336
Au        0.000000    1.600917   -4.053336
C        -2.827423    0.000000    3.587185
C         2.827423    0.000000    3.587185
C         0.000000   -4.167343    1.886340
C         0.000000    4.167343    1.886340
C         2.827423    0.000000   -3.587185
C        -2.827423    0.000000   -3.587185
C         0.000000    4.167343   -1.886340
C         0.000000   -4.167343   -1.886340
O        -3.696042    0.000000    4.354258
O         3.696042    0.000000    4.354258
O         0.000000   -5.301982    2.120837
O         0.000000    5.301982    2.120837
O         3.696042    0.000000   -4.354258
O        -3.696042    0.000000   -4.354258
O         0.000000    5.301982   -2.120837
O         0.000000   -5.301982   -2.120837
C        -3.689515    0.000000    0.000000
C         3.689515    0.000000    0.000000
O        -4.869981    0.000000    0.000000
O         4.869981    0.000000    0.000000
C         0.000000   -2.408772    5.803947
C         0.000000    2.408772    5.803947
C         0.000000   -2.408772   -5.803947
C         0.000000    2.408772   -5.803947
O         0.000000   -2.901153    6.843720
O         0.000000    2.901153    6.843720
O         0.000000   -2.901153   -6.843720
O         0.000000    2.901153   -6.843720
C        -3.457267   -2.960903    0.000000
C        -3.457267    2.960903    0.000000
C         3.457267    2.960903    0.000000
C         3.457267   -2.960903    0.000000
O        -4.086543   -3.928587    0.000000
O        -4.086543    3.928587    0.000000
O         4.086543    3.928587    0.000000
O         4.086543   -3.928587    0.000000
69
Pt13_Au4_PH3
Pt        0.000000    0.000000    0.000000
Pt       -1.488986    0.000000    2.304806
Pt        1.488986    0.000000    2.304806
Pt        0.000000   -2.355461    1.389266
Pt       -2.281168   -1.444119    0.000000
Pt       -2.281168    1.444119    0.000000
Pt        0.000000    2.355461    1.389266
Pt        1.488986    0.000000   -2.304806
Pt       -1.488986    0.000000   -2.304806
Pt        0.000000    2.355461   -1.389266
Pt        2.281168    1.444119    0.000000
Pt        2.281168   -1.444119    0.000000
Pt        0.000000   -2.355461   -1.389266
Au        0.000000   -1.575461    4.049164
Au        0.000000    1.575461    4.049164
Au        0.000000   -1.575461   -4.049164
Au        0.000000    1.575461   -4.049164
C        -2.782473    0.000000    3.644855
C         2.782473    0.000000    3.644855
C         0.000000   -4.153361    1.887447
C         0.000000    4.153361    1.887447
C         2.782473    0.000000   -3.644855
C        -2.782473    0.000000   -3.644855
C         0.000000    4.153361   -1.887447
C         0.000000   -4.153361   -1.887447
O        -3.597468    0.000000    4.478059
O         3.597468    0.000000    4.478059
O         0.000000   -5.299415    2.101749
O         0.000000    5.299415    2.101749
O         3.597468    0.000000   -4.478059
O        -3.597468    0.000000   -4.478059
O         0.000000    5.299415   -2.101749
O         0.000000   -5.299415   -2.101749
C        -3.700818    0.000000    0.000000
C         3.700818    0.000000    0.000000
O        -4.893039    0.000000    0.000000
O         4.893039    0.000000    0.000000
P         0.000000   -2.436899    6.139888
P         0.000000    2.436899    6.139888
P         0.000000   -2.436899   -6.139888
P         0.000000    2.436899   -6.139888
H         0.000000   -3.846966    6.340255
H         1.070251   -2.125274    7.027595
H        -1.070251   -2.125274    7.027595
H         0.000000    3.846966    6.340255
H        -1.070251    2.125274    7.027595
H         1.070251    2.125274    7.027595
H         0.000000   -3.846966   -6.340255
H        -1.070251   -2.125274   -7.027595
H         1.070251   -2.125274   -7.027595
H         0.000000    3.846966   -6.340255
H         1.070251    2.125274   -7.027595
H        -1.070251    2.125274   -7.027595
P        -3.666196   -3.206557    0.000000
P        -3.666196    3.206557    0.000000
P         3.666196    3.206557    0.000000
P         3.666196   -3.206557    0.000000
H        -3.070697   -4.498729    0.000000
H        -4.584529   -3.396225    1.073433
H        -4.584529   -3.396225   -1.073433
H        -3.070697    4.498729    0.000000
H        -4.584529    3.396225   -1.073433
H        -4.584529    3.396225    1.073433
H         3.070697    4.498729    0.000000
H         4.584529    3.396225    1.073433
H         4.584529    3.396225   -1.073433
H         3.070697   -4.498729    0.000000
H         4.584529   -3.396225   -1.073433
H         4.584529   -3.396225    1.073433
69
Pt25CO22_12-
Pt        0.000000    0.000000    2.709998
Pt        0.000000    0.000000    5.573810
Pt        0.000000    2.511787    3.864465
Pt        2.388852    0.776185    3.864465
Pt        1.476392   -2.032079    3.864465
Pt       -1.476392   -2.032079    3.864465
Pt       -2.388852    0.776185    3.864465
Pt        0.000000    0.000000    0.000000
Pt        0.000000   -2.490067    1.240250
Pt       -2.368195   -0.769473    1.240250
Pt       -1.463625    2.014507    1.240250
Pt        1.463625    2.014507    1.240250
Pt        2.368195   -0.769473    1.240250
Pt        0.000000    0.000000   -2.709998
Pt        0.000000    2.490067   -1.240250
Pt        2.368195    0.769473   -1.240250
Pt        1.463625   -2.014507   -1.240250
Pt       -1.463625   -2.014507   -1.240250
Pt       -2.368195    0.769473   -1.240250
C         0.000000    0.000000    7.393813
O         0.000000    0.000000    8.630364
C         0.000000    0.000000   -7.393813
O         0.000000    0.000000   -8.630364
C         0.000000    4.048037    4.839489
C         3.849912    1.250912    4.839489
C         2.379376   -3.274931    4.839489
C        -2.379376   -3.274931    4.839489
C        -3.849912    1.250912    4.839489
C         0.000000    4.311719   -1.497446
C         4.100689    1.332395   -1.497446
C         2.534365   -3.488254   -1.497446
C        -2.534365   -3.488254   -1.497446
C        -4.100689    1.332395   -1.497446
O         0.000000    5.053744    5.545586
O         4.806396    1.561693    5.545586
O         2.970516   -4.088565    5.545586
O        -2.970516   -4.088565    5.545586
O        -4.806396    1.561693    5.545586
O         0.000000    5.501360   -1.645360
O         5.232105    1.700014   -1.645360
O         3.233618   -4.450694   -1.645360
O        -3.233618   -4.450694   -1.645360
O        -5.232105    1.700014   -1.645360
C         0.000000   -4.311719    1.497446
O         0.000000   -5.501360    1.645360
C        -4.100689   -1.332395    1.497446
O        -5.232105   -1.700014    1.645360
C        -2.534365    3.488254    1.497446
O        -3.233618    4.450694    1.645360
C         2.534365    3.488254    1.497446
O         3.233618    4.450694    1.645360
C         4.100689   -1.332395    1.497446
O         5.232105   -1.700014    1.645360
Pt        0.000000    0.000000   -5.573810
Pt        0.000000   -2.511787   -3.864465
Pt       -2.388852   -0.776185   -3.864465
Pt       -1.476392    2.032079   -3.864465
Pt        1.476392    2.032079   -3.864465
Pt        2.388852   -0.776185   -3.864465
C         0.000000   -4.048037   -4.839489
C        -3.849912   -1.250912   -4.839489
C        -2.379376    3.274931   -4.839489
C         2.379376    3.274931   -4.839489
C         3.849912   -1.250912   -4.839489
O         0.000000   -5.053744   -5.545586
O        -4.806396   -1.561693   -5.545586
O        -2.970516    4.088565   -5.545586
O         2.970516    4.088565   -5.545586
O         4.806396   -1.561693   -5.545586
90
Pt26CO32_D3h_2-
Pt        0.000000    0.000000   -2.337031
Pt        0.000000    0.000000    2.337031
Pt        0.812061    1.406530    0.000000
Pt       -1.624122    0.000000    0.000000
Pt        0.812061   -1.406530    0.000000
Pt        3.121639    0.000000    0.000000
Pt       -2.478525   -1.413002    2.358977
Pt       -1.560819   -2.703418    0.000000
Pt        2.462958    1.439964   -2.358977
Pt       -1.560819    2.703418    0.000000
Pt        0.015567   -2.852966    2.358977
Pt        0.015567    2.852966   -2.358977
Pt        2.462958   -1.439964   -2.358977
Pt        2.462958    1.439964    2.358977
Pt        0.015567    2.852966    2.358977
Pt       -2.478525    1.413002    2.358977
Pt        0.015567   -2.852966   -2.358977
Pt       -2.478525   -1.413002   -2.358977
Pt       -2.478525    1.413002   -2.358977
Pt        2.462958   -1.439964    2.358977
Pt        0.791484   -4.225526    0.000000
Pt        3.263671   -2.798208    0.000000
Pt        0.791484    4.225526    0.000000
Pt        3.263671    2.798208    0.000000
Pt       -4.055155   -1.427318    0.000000
Pt       -4.055155    1.427318    0.000000
C        -5.483345    0.000000    0.000000
C         2.741673    4.748716    0.000000
C         2.741673   -4.748716    0.000000
O         3.336429   -5.778865    0.000000
O        -6.672858    0.000000    0.000000
O         3.336429    5.778865    0.000000
C         0.000000    0.000000   -4.217346
C         0.000000    0.000000    4.217346
O         0.000000    0.000000   -5.374560
O         0.000000    0.000000    5.374560
C        -3.038151    0.000000    3.710734
C         1.519075    2.631116    3.710734
C         1.519075   -2.631116    3.710734
O        -3.557325    0.000000    4.776523
O         1.778663    3.080734    4.776523
O         1.778663   -3.080734    4.776523
C        -3.494341    2.828408    3.055577
C        -0.702303    4.440392    3.055577
C         4.196644    1.611984    3.055577
C         4.196644   -1.611984    3.055577
C        -3.494341   -2.828408    3.055577
C        -0.702303   -4.440392    3.055577
O        -4.146795    3.710731    3.432260
O        -1.140190    5.446596    3.432260
O         5.286985    1.735864    3.432260
O         5.286985   -1.735864    3.432260
O        -1.140190   -5.446596    3.432260
O        -4.146795   -3.710731    3.432260
C         5.105056   -3.164320    0.000000
C         4.986268    0.000000    0.000000
C         5.105056    3.164320    0.000000
C         0.187853    6.003268    0.000000
C        -2.493134    4.318235    0.000000
C        -5.292910    2.838948    0.000000
C        -5.292910   -2.838948    0.000000
C        -2.493134   -4.318235    0.000000
C         0.187853   -6.003268    0.000000
O        -6.056377    3.712366    0.000000
O        -3.073489    5.323438    0.000000
O        -0.186815    7.101159    0.000000
O         6.243192    3.388793    0.000000
O         6.146977    0.000000    0.000000
O         6.243192   -3.388793    0.000000
O        -0.186815   -7.101159    0.000000
O        -3.073489   -5.323438    0.000000
O        -6.056377   -3.712366    0.000000
C         1.519075    2.631116   -3.710734
C        -3.038151    0.000000   -3.710734
C         1.519075   -2.631116   -3.710734
O         1.778663    3.080734   -4.776523
O        -3.557325    0.000000   -4.776523
O         1.778663   -3.080734   -4.776523
C         4.196644    1.611984   -3.055577
C        -0.702303    4.440392   -3.055577
C        -3.494341    2.828408   -3.055577
C        -3.494341   -2.828408   -3.055577
C        -0.702303   -4.440392   -3.055577
C         4.196644   -1.611984   -3.055577
O         5.286985    1.735864   -3.432260
O        -1.140190    5.446596   -3.432260
O        -4.146795    3.710731   -3.432260
O        -4.146795   -3.710731   -3.432260
O        -1.140190   -5.446596   -3.432260
O         5.286985   -1.735864   -3.432260
126
Pt38CO44_2-
Pt        2.003002    0.000000    0.000000
Pt        0.000000    2.003002    0.000000
Pt       -2.003002    0.000000    0.000000
Pt        0.000000   -2.003002    0.000000
Pt        0.000000    0.000000    1.979430
Pt        0.000000    0.000000   -1.979430
Pt        1.976288   -1.976288    1.956406
Pt        1.978192    1.978192    1.999096
Pt       -1.976288    1.976288    1.956406
Pt       -1.978192   -1.978192    1.999096
Pt        1.978192   -1.978192   -1.999096
Pt        1.976288    1.976288   -1.956406
Pt       -1.978192    1.978192   -1.999096
Pt       -1.976288   -1.976288   -1.956406
Pt        4.058058    0.002970    2.053276
Pt        0.002970    4.058058    2.053276
Pt       -4.058058   -0.002970    2.053276
Pt       -0.002970   -4.058058    2.053276
Pt       -0.002970    4.058058   -2.053276
Pt       -4.058058    0.002970   -2.053276
Pt        4.058058   -0.002970   -2.053276
Pt        0.002970   -4.058058   -2.053276
Pt        2.007475    0.023499    4.025405
Pt        0.023499    2.007475    4.025405
Pt       -2.007475   -0.023499    4.025405
Pt       -0.023499   -2.007475    4.025405
Pt        2.007475   -0.023499   -4.025405
Pt       -0.023499    2.007475   -4.025405
Pt       -2.007475    0.023499   -4.025405
Pt        0.023499   -2.007475   -4.025405
Pt        2.002055   -4.032048    0.025780
Pt        4.032048   -2.002055    0.025780
Pt       -2.002055   -4.032048   -0.025780
Pt       -4.032048   -2.002055   -0.025780
Pt        2.002055    4.032048   -0.025780
Pt        4.032048    2.002055   -0.025780
Pt       -2.002055    4.032048    0.025780
Pt       -4.032048    2.002055    0.025780
C         3.247586    0.842468    5.185218
C        -0.842468   -3.247586    5.185218
C         0.842468    3.247586    5.185218
C        -3.247586   -0.842468    5.185218
C         3.247586   -0.842468   -5.185218
C        -0.842468    3.247586   -5.185218
C         0.842468   -3.247586   -5.185218
C        -3.247586    0.842468   -5.185218
O         3.986941    1.358356    5.913195
O        -1.358356   -3.986941    5.913195
O         1.358356    3.986941    5.913195
O        -3.986941   -1.358356    5.913195
O         3.986941   -1.358356   -5.913195
O        -1.358356    3.986941   -5.913195
O         1.358356   -3.986941   -5.913195
O        -3.986941    1.358356   -5.913195
C         5.238728   -0.765792    3.297647
C         0.765792   -5.238728    3.297647
C        -5.238728    0.765792    3.297647
C        -0.765792    5.238728    3.297647
C        -0.765792   -5.238728   -3.297647
C         5.238728    0.765792   -3.297647
C         0.765792    5.238728   -3.297647
C        -5.238728   -0.765792   -3.297647
O         5.978378   -1.244180    4.051950
O         1.244180   -5.978378    4.051950
O        -5.978378    1.244180    4.051950
O        -1.244180    5.978378    4.051950
O        -1.244180   -5.978378   -4.051950
O         5.978378    1.244180   -4.051950
O         1.244180    5.978378   -4.051950
O        -5.978378   -1.244180   -4.051950
C         3.001323   -3.001323    3.125610
C        -3.001323    3.001323    3.125610
C         3.137784    3.137784    2.902067
C        -3.137784   -3.137784    2.902067
C         3.001323    3.001323   -3.125610
C        -3.001323   -3.001323   -3.125610
C        -3.137784    3.137784   -2.902067
C         3.137784   -3.137784   -2.902067
O         3.646348   -3.646348    3.843642
O        -3.646348    3.646348    3.843642
O         3.646348    3.646348   -3.843642
O        -3.646348   -3.646348   -3.843642
O        -3.853756   -3.853756    3.468525
O         3.853756    3.853756    3.468525
O        -3.853756    3.853756   -3.468525
O         3.853756   -3.853756   -3.468525
C         3.145385   -5.290375    0.833230
C         5.290375   -3.145385    0.833230
C        -3.145385    5.290375    0.833230
C        -5.290375    3.145385    0.833230
C        -3.145385   -5.290375   -0.833230
C        -5.290375   -3.145385   -0.833230
C         3.145385    5.290375   -0.833230
C         5.290375    3.145385   -0.833230
O         3.775691   -6.111603    1.353697
O         6.111603   -3.775691    1.353697
O        -3.775691    6.111603    1.353697
O        -6.111603    3.775691    1.353697
O        -3.775691   -6.111603   -1.353697
O        -6.111603   -3.775691   -1.353697
O         3.775691    6.111603   -1.353697
O         6.111603    3.775691   -1.353697
C         1.311400   -1.311400    5.377143
C        -1.311400    1.311400    5.377143
C         1.311400    1.311400   -5.377143
C        -1.311400   -1.311400   -5.377143
O         1.552244   -1.552244    6.515173
O        -1.552244    1.552244    6.515173
O         1.552244    1.552244   -6.515173
O        -1.552244   -1.552244   -6.515173
C        -1.263983   -5.411187    1.263937
C        -5.411187   -1.263983    1.263937
C         5.411187    1.263983    1.263937
C         1.263983    5.411187    1.263937
O        -1.468816   -6.565427    1.460653
O        -6.565427   -1.468816    1.460653
O         6.565427    1.468816    1.460653
O         1.468816    6.565427    1.460653
C         1.263983   -5.411187   -1.263937
C        -1.263983    5.411187   -1.263937
C        -5.411187    1.263983   -1.263937
C         5.411187   -1.263983   -1.263937
O         1.468816   -6.565427   -1.460653
O        -1.468816    6.565427   -1.460653
O        -6.565427    1.468816   -1.460653
O         6.565427   -1.468816   -1.460653
47
Pt13CO12_CO5_D5h_2-_opt
Pt        0.000000    0.000000    0.000000
Pt        0.000000    0.000000    2.694942
Pt        0.749024    2.305258    1.422710
Pt        2.423892    0.000000    1.422710
Pt        0.749024   -2.305258    1.422710
Pt       -1.960969   -1.424728    1.422710
Pt       -1.960969    1.424728    1.422710
Pt        0.000000    0.000000   -2.694942
Pt        0.749024    2.305258   -1.422710
Pt        2.423892    0.000000   -1.422710
Pt        0.749024   -2.305258   -1.422710
Pt       -1.960969   -1.424728   -1.422710
Pt       -1.960969    1.424728   -1.422710
C         0.000000    0.000000    4.569662
O         0.000000    0.000000    5.740741
C         1.087208    3.346081    2.927022
C         3.518278    0.000000    2.927022
C         1.087208   -3.346081    2.927022
C        -2.846346   -2.067992    2.927022
C        -2.846346    2.067992    2.927022
O         1.280392    3.940643    3.909333
O         4.143437    0.000000    3.909333
O         1.280392   -3.940643    3.909333
O        -3.352111   -2.435451    3.909333
O        -3.352111    2.435451    3.909333
C         1.201457    3.697704    0.000000
O         1.569165    4.829394    0.000000
C         3.887997    0.000000    0.000000
O         5.077925    0.000000    0.000000
C         1.201457   -3.697704    0.000000
O         1.569165   -4.829394    0.000000
C        -3.145455   -2.285307    0.000000
O        -4.108128   -2.984730    0.000000
C        -3.145455    2.285307    0.000000
O        -4.108128    2.984730    0.000000
C         0.000000    0.000000   -4.569662
C         1.087208   -3.346081   -2.927022
C         3.518278    0.000000   -2.927022
C         1.087208    3.346081   -2.927022
C        -2.846346    2.067992   -2.927022
C        -2.846346   -2.067992   -2.927022
O         0.000000    0.000000   -5.740741
O         1.280392    3.940643   -3.909333
O         4.143437    0.000000   -3.909333
O        -3.352111    2.435451   -3.909333
O        -3.352111   -2.435451   -3.909333
O         1.280392   -3.940643   -3.909333
50
Pt14CO18_4-_C2_opt
Pt        0.000000    0.000000    0.364899
Pt        0.000000    0.000000   -2.594024
Pt        2.718776    0.003325    0.368761
Pt        1.414163    2.087237   -0.811594
Pt       -1.414163   -2.087237   -0.811594
Pt        1.418384   -2.066534   -0.829541
Pt        2.704616    0.012102   -2.499649
Pt       -1.418384    2.066534   -0.829541
Pt        1.412582    1.570613    2.138999
Pt       -2.718776   -0.003325    0.368761
Pt        1.409440   -1.588874    2.121433
Pt       -1.409440    1.588874    2.121433
Pt       -2.704616   -0.012102   -2.499649
Pt       -1.412582   -1.570613    2.138999
C        -2.955330   -2.203795    2.955256
C        -2.957777    2.252600    2.901857
C        -2.947027   -3.112510   -1.069849
C        -2.948273    3.065476   -1.178167
C        -4.592193   -0.025461    0.473733
C        -4.463098    0.093375   -3.097349
C         2.957777   -2.252600    2.901857
C         2.955330    2.203795    2.955256
C         2.947027    3.112510   -1.069849
C         2.948273   -3.065476   -1.178167
O        -5.766651   -0.038704    0.570761
O        -3.953325   -2.595304    3.437422
O        -3.959547    2.662495    3.360392
O        -3.930440   -3.738993   -1.195946
O        -3.930262    3.685066   -1.340530
O        -5.534174    0.166687   -3.591593
O         3.959547   -2.662495    3.360392
O         3.953325    2.595304    3.437422
O         3.930262   -3.685066   -1.340530
O         3.930440    3.738993   -1.195946
C         0.000845    2.530641    3.243164
C        -0.000845   -2.530641    3.243164
C        -0.002397   -3.348324   -1.542781
C         0.002397    3.348324   -1.542781
C        -1.414839   -0.374473   -4.013457
C         1.414839    0.374473   -4.013457
C         4.463098   -0.093375   -3.097349
C         4.592193    0.025461    0.473733
O        -0.000825    3.323239    4.146748
O         0.000825   -3.323239    4.146748
O         0.006193   -4.412811   -2.093435
O        -0.006193    4.412811   -2.093435
O        -1.466380   -0.680394   -5.168282
O         1.466380    0.680394   -5.168282
O         5.534174   -0.166687   -3.591593
O         5.766651    0.038704    0.570761
53
Pt15CO19_Cs_4-
Pt       -0.368848   -0.357699    0.000000
Pt        0.100723    2.530602    0.000000
Pt        2.332212   -0.922477    0.000000
Pt        1.225624    0.452353    2.108992
Pt       -1.543953    1.049944   -2.117931
Pt        1.225624    0.452353   -2.108992
Pt        2.691925    1.839787    0.000000
Pt       -1.543953    1.049944    2.117931
Pt        0.664015   -2.386015    1.541098
Pt       -3.006920    0.174092    0.000000
Pt        0.664015   -2.386015   -1.541098
Pt       -2.102134   -1.857438    1.537543
Pt       -2.563298    2.943231    0.000000
Pt       -2.102134   -1.857438   -1.537543
Pt        4.873255    0.206323    0.000000
C        -3.783365   -2.335092   -2.168066
C        -3.783365   -2.335092    2.168066
C        -2.965204    1.630247   -3.171199
C        -2.965204    1.630247    3.171199
C        -4.836108    0.517065    0.000000
C        -4.168276    3.880522    0.000000
C         1.999260   -3.460696   -2.263306
C         1.999260   -3.460696    2.263306
C         2.775032    0.422388    3.147644
C         2.775032    0.422388   -3.147644
C         6.714986    0.006813    0.000000
O        -6.005710    0.655581    0.000000
O        -4.860909   -2.594501   -2.557249
O        -4.860909   -2.594501    2.557249
O        -3.889356    1.952622   -3.815484
O        -3.889356    1.952622    3.815484
O        -5.134307    4.558781    0.000000
O         2.839519   -4.117344   -2.747286
O         2.839519   -4.117344    2.747286
O         3.746266    0.368952   -3.796198
O         3.746266    0.368952    3.796198
O         7.891211   -0.092557    0.000000
C        -0.949280   -3.293355    2.402342
C        -0.949280   -3.293355   -2.402342
C         0.004600    1.475813   -3.367437
C         0.004600    1.475813    3.367437
C        -1.004596    4.231002    0.000000
C         1.843607    3.655861    0.000000
C         4.592963    2.344803    0.000000
C         4.107948   -1.801105    0.000000
O        -1.132971   -4.250619    3.102580
O        -1.132971   -4.250619   -3.102580
O         0.127845    2.036229   -4.418678
O         0.127845    2.036229    4.418678
O        -0.861102    5.417555    0.000000
O         2.125451    4.813379    0.000000
O         5.343495    3.276130    0.000000
O         4.606032   -2.886661    0.000000
77
Pt23CO27_C1_2-
Pt        2.956750    9.415623    6.058493
Pt        4.411860    8.959440    3.770900
Pt        5.723113    8.332260    1.423094
Pt        3.197919    7.204505    0.226519
Pt        1.892534    7.936855    2.546626
Pt        0.481743    8.232063    4.870567
Pt        1.361030    7.587223    7.435843
Pt        2.905764    6.969697    4.928863
Pt        4.188814    6.440916    2.638449
Pt        5.622378    5.826001    0.186454
Pt        7.006608    5.971379    2.648367
Pt        5.652412    6.544561    5.060798
Pt        4.066079    6.975571    7.387492
Pt       -0.394544    5.742886    3.576646
Pt        0.946642    5.495871    1.076411
Pt        3.548836    4.272150    1.101195
Pt        5.121307    4.009008    3.544921
Pt        3.634254    4.572623    5.903967
Pt        0.954676    5.289517    6.020734
Pt        2.162007    4.871047    3.468339
Pt        1.415510    2.675344    1.907230
Pt        0.253559    3.087386    4.421196
Pt        3.024365    2.344993    4.315828
C         0.443028    5.930081   -0.680764
C         3.343878    7.330968   -1.640101
C        -0.878038    4.948921    1.764671
C         2.000755    8.803856    0.724460
C        -2.095762    6.235740    4.188659
C         0.175246    8.901679    2.950674
C        -0.959115    9.010151    5.799759
C         2.489660   10.809924    7.212537
C         4.724931   10.218946    5.274070
C         5.229106   10.115479    2.378854
C         6.946245    8.994322    0.173550
C         6.913187    6.047452   -1.158748
C         5.140559    3.850535   -0.062966
C         2.441595    2.880522    0.149260
C         0.343412    1.215515    1.452050
C        -0.869757    1.585253    4.336323
C         0.204841    3.465223    6.439994
C         0.070140    6.030032    7.678951
C         1.177176    8.539122    9.042334
C         8.636550    6.292212    1.758726
C         6.943905    3.806837    2.817340
C         7.580190    6.434118    4.640336
C         5.059080    2.128556    4.269464
C         2.437580    0.576262    4.380603
C         4.178934    3.313722    7.163488
C         4.180649    6.870812    9.257718
C         6.073939    7.007519    6.951848
O         0.080885    6.129739   -1.764347
O         3.456713    7.412984   -2.792122
O        -1.867812    4.503731    1.290850
O         1.646708    9.777664    0.160368
O        -3.144751    6.488667    4.611593
O        -0.652396    9.563006    2.426416
O        -1.825768    9.521697    6.377274
O         2.174383   11.681246    7.914632
O         5.496448   11.020743    5.670689
O         5.377406   11.255766    2.103056
O         7.716847    9.399683   -0.596207
O         7.702287    6.182950   -2.000465
O         5.620939    2.924510   -0.618752
O         2.357690    2.405005   -0.930958
O        -0.321431    0.315698    1.139562
O        -1.577678    0.666443    4.289561
O        -0.060760    2.813579    7.388247
O        -0.802633    5.741545    8.425536
O         1.062464    9.111466   10.046386
O         9.615708    6.524506    1.184649
O         7.787885    3.046697    2.512244
O         8.665968    6.559374    5.085521
O         5.797262    1.236970    4.513919
O         2.082703   -0.528790    4.431540
O         4.498789    2.572814    7.999893
O         4.183154    6.761557   10.413376
O         7.006994    7.255765    7.637336
65
Pt23CO21_D3h_10-
Pt        0.000000    0.000000    2.364136
Pt        0.848421    1.469509    4.514012
Pt        1.324488    2.294080    1.777560
Pt        2.748386    0.000000    2.996681
Pt        0.848421   -1.469509    4.514012
Pt       -1.696843    0.000000    4.514012
Pt       -1.374193    2.380172    2.996681
Pt       -0.808331   -1.400071    0.000000
Pt       -1.374193   -2.380172    2.996681
Pt       -2.648975    0.000000    1.777560
Pt       -0.808331    1.400071    0.000000
Pt        1.616662    0.000000    0.000000
Pt        1.324488   -2.294080    1.777560
Pt        0.000000    0.000000   -2.364136
Pt        1.324488    2.294080   -1.777560
Pt       -1.374193   -2.380172   -2.996681
Pt        0.848421    1.469509   -4.514012
Pt        2.748386    0.000000   -2.996681
Pt       -1.374193    2.380172   -2.996681
Pt       -2.648975    0.000000   -1.777560
Pt        1.324488   -2.294080   -1.777560
Pt        0.848421   -1.469509   -4.514012
Pt       -1.696843    0.000000   -4.514012
C        -2.693292    0.000000    6.033968
O        -3.380125    0.000000    7.040025
C         1.346646    2.332459    6.033968
C         1.346646   -2.332459    6.033968
O         1.690063    2.927274    7.040025
O         1.690063   -2.927274    7.040025
C         4.509096    0.000000    3.517569
C        -2.254548    3.904991    3.517569
C        -2.254548   -3.904991    3.517569
O         5.607144    0.000000    4.035509
O        -2.803572   -4.855929    4.035509
O        -2.803572    4.855929    4.035509
C         2.240333   -3.880371    1.928756
C        -4.480666    0.000000    1.928756
C         2.240333    3.880371    1.928756
O         2.828020    4.898275    2.187702
O        -5.656041    0.000000    2.187702
O         2.828020   -4.898275    2.187702
C        -2.693292    0.000000   -6.033968
C         1.346646   -2.332459   -6.033968
C         1.346646    2.332459   -6.033968
O         1.690063   -2.927274   -7.040025
O        -3.380125    0.000000   -7.040025
O         1.690063    2.927274   -7.040025
C        -2.254548    3.904991   -3.517569
C        -2.254548   -3.904991   -3.517569
C         4.509096    0.000000   -3.517569
O         5.607144    0.000000   -4.035509
O        -2.803572    4.855929   -4.035509
O        -2.803572   -4.855929   -4.035509
C         2.240333   -3.880371   -1.928756
C         2.240333    3.880371   -1.928756
C        -4.480666    0.000000   -1.928756
O         2.828020   -4.898275   -2.187702
O         2.828020    4.898275   -2.187702
O        -5.656041    0.000000   -2.187702
C        -1.748402   -3.028321    0.000000
C         3.496803    0.000000    0.000000
C        -1.748402    3.028321    0.000000
O         4.668953    0.000000    0.000000
O        -2.334477   -4.043432    0.000000
O        -2.334477    4.043432    0.000000
63 
Pt23CO20_D3h_12-
Pt       -0.794440    1.376011    0.000000
Pt        1.588880    0.000000    0.000000
Pt       -0.794440   -1.376011    0.000000
Pt       -3.350169    2.569786    0.000000
Pt       -2.858090    0.000000    1.404077
Pt       -2.858090    0.000000   -1.404077
Pt       -1.533866    2.656734   -2.294244
Pt       -0.550415    4.186225    0.000000
Pt       -1.533866    2.656734    2.294244
Pt        0.000000    0.000000    2.376964
Pt        0.000000    0.000000   -2.376964
Pt        1.429045    2.475178   -1.404077
Pt        1.429045    2.475178    1.404077
Pt        3.067733    0.000000    2.294244
Pt        1.429045   -2.475178    1.404077
Pt        1.429045   -2.475178   -1.404077
Pt        3.067733    0.000000   -2.294244
Pt        3.900585    1.616439    0.000000
Pt        3.900585   -1.616439    0.000000
Pt       -3.350169   -2.569786    0.000000
Pt       -1.533866   -2.656734   -2.294244
Pt       -1.533866   -2.656734    2.294244
Pt       -0.550415   -4.186225    0.000000
C        -4.927904   -3.493743    0.000000
C        -0.561718   -6.014562    0.000000
C        -2.091183   -3.622034   -3.732008
C        -2.091183   -3.622034    3.732008
C         5.489622   -2.520819    0.000000
C         5.489622    2.520819    0.000000
C         4.182365    0.000000    3.732008
C         4.182365    0.000000   -3.732008
C        -2.091183    3.622034   -3.732008
C        -2.091183    3.622034    3.732008
C        -4.927904    3.493743    0.000000
C        -0.561718    6.014562    0.000000
C        -4.217018    0.000000    2.641693
C         2.108509   -3.652044    2.641693
C         2.108509    3.652044    2.641693
C         2.108509    3.652044   -2.641693
C        -4.217018    0.000000   -2.641693
C         2.108509   -3.652044   -2.641693
C         0.000000    0.000000   -4.225128
C         0.000000    0.000000    4.225128
O         5.028028    0.000000    4.628060
O         5.028028    0.000000   -4.628060
O         6.598324   -3.069866    0.000000
O         6.598324    3.069866    0.000000
O        -2.514014   -4.354400   -4.628060
O        -2.514014   -4.354400    4.628060
O        -0.640581   -7.249249    0.000000
O        -5.957744   -4.179384    0.000000
O        -5.957744    4.179384    0.000000
O        -0.640581    7.249249    0.000000
O        -2.514014    4.354400    4.628060
O        -2.514014    4.354400   -4.628060
O        -5.201189    0.000000    3.347096
O        -5.201189    0.000000   -3.347096
O         2.600594   -4.504362    3.347096
O         2.600594   -4.504362   -3.347096
O         2.600594    4.504362   -3.347096
O         2.600594    4.504362    3.347096
O         0.000000    0.000000   -5.421805
O         0.000000    0.000000    5.421805
124
Pt36CO44_C2v_2-
Pt        0.000000   -1.424901    8.198415
Pt       -1.953843    0.000000    9.640232
Pt       -1.996484    0.000000    6.836932
Pt        0.000000   -1.348489   10.966458
Pt       -1.936424   -2.840481    9.783699
Pt        0.000000   -4.184241    8.199232
Pt       -1.411345    0.000000   12.937131
Pt       -4.096703    1.408036    8.603220
Pt       -2.210970   -2.843888    6.884496
Pt        0.000000   -1.468127    5.397824
Pt        0.000000   -4.583121   11.036480
Pt       -3.617164   -1.409571   11.450243
Pt       -1.447126    2.804802   12.750884
C        -5.186120    0.000000    7.615572
C        -5.478213    2.675404    8.803733
C        -5.044776    0.000000   11.660036
C        -2.167695    4.309617   13.630604
C        -1.765847    1.441835   14.287606
C        -4.620295   -2.798600   12.230043
C        -2.962470   -4.386115    9.908662
C         0.000000   -5.984511   12.273153
C         0.000000   -5.831589    9.425515
C        -1.465224   -2.777877    4.932168
C         0.000000   -0.813990    3.452248
C        -3.049371    0.000000    5.309483
C        -3.962328   -3.281643    6.276373
C        -1.527185   -4.858335    7.066579
O        -6.088885    0.000000    6.850374
O        -6.349458    3.396267    9.053846
O        -6.222113    0.000000   11.799776
O        -2.608306    5.222590   14.192040
O        -2.016197    1.578666   15.431642
O        -5.283283   -3.618787   12.707399
O        -3.616556   -5.339789   10.001283
O         0.000000   -6.892605   12.992516
O         0.000000   -7.002476    9.265512
O        -1.789879   -3.397897    3.982443
O         0.000000   -1.418056    2.421573
O        -3.690230    0.000000    4.343925
O        -4.967354   -3.568025    5.785955
O        -1.950593   -5.853705    6.601447
Pt        0.000000    1.424901    8.198415
Pt        1.953843    0.000000    9.640232
Pt        1.996484    0.000000    6.836932
Pt        0.000000    1.348489   10.966458
Pt        1.936424    2.840481    9.783699
Pt        0.000000    4.184241    8.199232
Pt        1.411345    0.000000   12.937131
Pt        4.096703   -1.408036    8.603220
Pt        2.210970    2.843888    6.884496
Pt        0.000000    1.468127    5.397824
Pt        0.000000    4.583121   11.036480
Pt        3.617164    1.409571   11.450243
Pt        1.447126   -2.804802   12.750884
C         5.186120    0.000000    7.615572
C         5.478213   -2.675404    8.803733
C         5.044776    0.000000   11.660036
C         2.167695   -4.309617   13.630604
C         1.765847   -1.441835   14.287606
C         4.620295    2.798600   12.230043
C         2.962470    4.386115    9.908662
C         0.000000    5.984511   12.273153
C         0.000000    5.831589    9.425515
C         1.465224    2.777877    4.932168
C         0.000000    0.813990    3.452248
C         3.049371    0.000000    5.309483
C         3.962328    3.281643    6.276373
C         1.527185    4.858335    7.066579
O         6.088885    0.000000    6.850374
O         6.349458   -3.396267    9.053846
O         6.222113    0.000000   11.799776
O         2.608306   -5.222590   14.192040
O         2.016197   -1.578666   15.431642
O         5.283283    3.618787   12.707399
O         3.616556    5.339789   10.001283
O         0.000000    6.892605   12.992516
O         0.000000    7.002476    9.265512
O         1.789879    3.397897    3.982443
O         0.000000    1.418056    2.421573
O         3.690230    0.000000    4.343925
O         4.967354    3.568025    5.785955
O         1.950593    5.853705    6.601447
Pt       -1.936424    2.840481    9.783699
Pt       -4.096703   -1.408036    8.603220
Pt       -2.210970    2.843888    6.884496
Pt       -3.617164    1.409571   11.450243
Pt       -1.447126   -2.804802   12.750884
C        -5.478213   -2.675404    8.803733
C        -2.167695   -4.309617   13.630604
C        -1.765847   -1.441835   14.287606
C        -4.620295    2.798600   12.230043
C        -2.962470    4.386115    9.908662
C        -1.465224    2.777877    4.932168
C        -3.962328    3.281643    6.276373
C        -1.527185    4.858335    7.066579
O        -6.349458   -3.396267    9.053846
O        -2.608306   -5.222590   14.192040
O        -2.016197   -1.578666   15.431642
O        -5.283283    3.618787   12.707399
O        -3.616556    5.339789   10.001283
O        -1.789879    3.397897    3.982443
O        -4.967354    3.568025    5.785955
O        -1.950593    5.853705    6.601447
Pt        1.936424   -2.840481    9.783699
Pt        4.096703    1.408036    8.603220
Pt        2.210970   -2.843888    6.884496
Pt        3.617164   -1.409571   11.450243
Pt        1.447126    2.804802   12.750884
C         5.478213    2.675404    8.803733
C         2.167695    4.309617   13.630604
C         1.765847    1.441835   14.287606
C         4.620295   -2.798600   12.230043
C         2.962470   -4.386115    9.908662
C         1.465224   -2.777877    4.932168
C         3.962328   -3.281643    6.276373
C         1.527185   -4.858335    7.066579
O         6.349458    3.396267    9.053846
O         2.608306    5.222590   14.192040
O         2.016197    1.578666   15.431642
O         5.283283   -3.618787   12.707399
O         3.616556   -5.339789   10.001283
O         1.789879   -3.397897    3.982443
O         4.967354   -3.568025    5.785955
O         1.950593   -5.853705    6.601447
82
Pt19Au3_-
Pt       -0.787274    1.474380    2.929052
Pt        1.652217    0.025590    2.925585
Pt        0.007228    0.033880    0.601635
Pt       -2.419530    1.509606    0.621701
Pt        0.051161    2.845877    0.571853
Pt        2.504674    1.402706    0.602888
Pt        3.287122   -0.021270   -1.715925
Pt       -1.638773    0.069350   -1.684475
Pt       -1.603830    2.887887   -1.714449
Pt        0.861330    1.402185   -1.703114
Pt        1.630659   -0.034790   -4.010228
Pt       -0.821738    1.428156   -4.013201
Pt       -0.818287   -1.360309    2.950336
Pt       -2.441829   -1.345286    0.600944
Pt       -0.054894   -2.809763    0.648513
Pt        2.425534   -1.400834    0.582523
Pt       -1.682814   -2.824140   -1.667495
Pt        0.764299   -1.430807   -1.679776
Pt       -0.860239   -1.429876   -3.985937
Au        1.588228   -2.843929    2.885232
Au        1.738801    2.869599    2.834376
Au       -3.273801    0.144926    2.884968
C        -0.990773    1.899696    4.743482
C         2.111101    0.056503    4.742152
C        -4.226331    1.974031    0.349597
C         0.676047    4.602378    0.271682
C         3.807629    2.732414    0.305186
C         5.093664   -0.259699   -1.240247
C        -3.362633   -0.076234   -2.441087
C        -2.295417    4.575490   -1.244690
C         1.602736    2.949040   -2.492168
C         1.825865   -0.324300   -5.852930
C        -0.689310    1.714959   -5.861697
C         3.524284    0.633607   -3.602153
C        -2.304366    2.778800   -3.598171
C        -1.631977    3.125515    1.879414
C         3.507143   -0.067839    1.879740
O        -1.095856    2.168178    5.870041
O         2.379521    0.082153    5.873829
O        -5.333941    2.273100    0.186981
O         1.058131    5.684051    0.108572
O         4.616644    3.540990    0.119664
O         6.206155   -0.386725   -0.941286
O        -4.437145   -0.152993   -2.863895
O        -2.743316    5.606425   -0.962169
O         2.081771    3.903330   -2.938131
O         1.978056   -0.527624   -6.983770
O        -0.606122    1.931392   -6.997462
O         4.370273    1.155990   -4.245867
O        -3.165927    3.280453   -4.237911
O        -2.176034    4.114679    2.259041
O         4.636629   -0.088727    2.259401
P         2.419287    4.253429    4.510950
P        -5.017840   -0.376254    4.251303
C        -1.043249   -1.742611    4.771707
C        -4.283625   -1.669155    0.344280
C         0.470518   -4.602471    0.394376
C         3.632175   -2.828633    0.318037
C        -2.788883   -4.265259   -1.172189
C         1.738684   -2.861861   -2.434271
C        -1.210281   -1.501971   -5.827127
C        -1.221921   -3.397141   -3.539245
C        -1.835812   -2.924997    1.927003
O        -1.182422   -1.971479    5.903167
O        -5.419442   -1.870545    0.226887
O         0.791134   -5.705340    0.239896
O         4.377105   -3.707663    0.189188
O        -3.451351   -5.165748   -0.866134
O         2.328723   -3.765738   -2.851028
O        -1.465053   -1.570861   -6.955808
O        -1.186998   -4.405778   -4.159332
O        -2.417861   -3.887146    2.321429
P         2.783217   -4.171479    4.289404
H         3.100903    5.476311    4.242919
H         3.319534    3.750636    5.493608
H         1.443421    4.777239    5.406710
H         3.401076   -5.353716    3.789064
H         2.181846   -4.754423    5.443143
H         3.927733   -3.623101    4.936181
H        -6.351889   -0.314181    3.754355
H        -5.248294    0.309838    5.479669
H        -5.073178   -1.703075    4.765180
87
Pt19Au4
Pt        0.038398    0.483172    0.017136
Pt       -0.887673   -1.776007    1.390752
Pt        1.648080   -1.733786    0.060095
Pt       -0.802160   -1.776321   -1.409627
Pt        0.017621    0.464774   -2.791765
Pt       -2.415226    0.533857   -1.387001
Pt       -1.472856    2.811821   -0.007675
Pt       -0.049123    0.427556    2.789725
Pt        2.546570    0.493154    1.521138
Pt        0.986705    2.836144   -1.433492
Pt       -2.476314    0.580786    1.401847
Pt        0.990234    2.810956    1.369845
Pt       -3.310280   -1.770891    0.002582
Pt        2.541571    0.512665   -1.325555
Pt        1.585321   -1.795470    2.920357
Pt        0.839444   -4.049514    1.409671
Pt        1.685216   -1.742846   -2.840647
Pt        0.808066   -4.059405   -1.406174
Pt       -1.647329   -4.115719    0.008231
Au        1.226241    2.363540    4.150849
Au        1.158260    2.421272   -4.234254
Au       -1.455296    2.774533   -2.947566
Au       -1.444750    2.787368    2.926263
C        -3.610441   -3.712416    0.432691
C        -3.426099    1.841814   -0.026498
C        -1.689720   -2.586341    2.891946
C         2.318341   -3.666852    2.804377
C         3.288785   -2.683499   -0.042178
C         1.533880   -3.694073   -3.300030
C        -1.717912   -2.619036   -2.831468
C         2.993372    2.449061    1.677047
C        -0.556609   -0.042370   -4.509040
C         2.969069    2.446245   -1.785608
C        -3.663188    0.259752   -2.778282
C        -1.971892    4.624404    0.009894
C        -0.687917    0.023205    4.512544
C         4.241470   -0.236311    1.962068
C         0.922856    4.716167   -1.676649
C        -3.776391    0.345932    2.751849
C         0.950901    4.689561    1.619108
C        -5.114308   -1.261748   -0.191023
C         4.285237   -0.174346   -1.616213
C         2.257512   -1.257053    4.591065
C         0.658675   -5.876172    1.799517
C         2.665204   -1.147574   -4.328340
C         1.088137   -5.911186   -1.456650
C        -1.893173   -5.972996   -0.193853
O        -4.530617   -4.370832    0.777093
O        -4.513871    2.330012   -0.062778
O        -2.201485   -3.066583    3.809538
O         3.172574   -4.312432    3.299783
O         4.302688   -3.233712   -0.092107
O         1.747656   -4.370193   -4.245057
O        -2.294078   -3.094750   -3.712578
O         3.950607    3.128370    1.813909
O        -0.966400   -0.397407   -5.532643
O         3.920343    3.095760   -2.048494
O        -4.430897    0.127954   -3.633891
O        -2.288676    5.741832    0.030335
O        -1.138296   -0.239725    5.547209
O         5.282842   -0.658325    2.229229
O         0.873125    5.863933   -1.818216
O        -4.582823    0.206550    3.568909
O         0.894601    5.835222    1.776081
O        -6.213505   -0.921677   -0.298856
O         5.368930   -0.533116   -1.789929
O         2.698908   -0.894314    5.599260
O         0.535478   -6.992068    2.072399
O         3.243014   -0.741476   -5.246791
O         1.281656   -7.049997   -1.480888
O        -2.047369   -7.109040   -0.335234
P         2.489614    3.117767    5.890185
P         2.384027    3.219472   -5.978883
P        -3.091033    4.222596   -3.638876
P        -2.722383    4.503135    3.752729
H        -4.318066    4.117317   -2.928152
H        -3.609580    4.197997   -4.964371
H        -2.897858    5.627927   -3.519381
H        -3.959019    4.768662    3.102462
H        -3.194200    4.495540    5.095934
H        -2.195011    5.824484    3.730763
H         3.596229    2.532536   -6.257812
H         2.891131    4.549094   -5.953424
H         1.834339    3.229680   -7.290919
H         3.704673    2.421283    6.131269
H         1.965828    3.094692    7.212718
H         3.002232    4.445840    5.893465
84
Pt24CO30_C2_2-
Pt        0.000000    0.000000    0.809582
Pt        1.389955    1.439251   -1.148172
Pt        2.768775    0.019734    0.872149
Pt       -1.389955   -1.439251   -1.148172
Pt       -2.768775   -0.019734    0.872149
Pt        1.394613   -1.441405   -1.142023
Pt       -1.394613    1.441405   -1.142023
Pt       -1.399778   -1.409218    2.904034
Pt        1.391847   -1.410684    2.859962
Pt        1.399778    1.409218    2.904034
Pt        0.045822    2.792179    0.839149
Pt       -0.045822   -2.792179    0.839149
Pt       -1.391847    1.410684    2.859962
Pt        0.000000    0.000000   -3.191509
Pt       -4.166651    1.460660   -1.205139
Pt        2.771857    0.083620   -3.179718
Pt        4.228595    1.385607   -1.146795
Pt       -4.228595   -1.385607   -1.146795
Pt        2.844538    2.878416    0.907270
Pt       -2.739149    2.910690    0.849728
Pt        4.166651   -1.460660   -1.205139
Pt        2.739149   -2.910690    0.849728
Pt       -2.771857   -0.083620   -3.179718
Pt       -2.844538   -2.878416    0.907270
C         2.833705   -1.639067    4.060230
C         2.938926   -4.345043    2.029947
C         2.866777    1.674251    4.062411
C         4.220538   -3.361705   -0.425941
C         4.459003   -0.094578    1.709854
C         5.896234   -1.530620   -1.909994
C         4.710612    2.875082    0.184211
C         5.716908    1.679222   -2.242788
C         2.932188    4.477913    1.871676
C         0.002621    2.544336    3.836832
C        -0.002621   -2.544336    3.836832
C        -0.043268   -4.612568    0.391358
C        -2.932188   -4.477913    1.871676
C        -2.866777   -1.674251    4.062411
C        -4.710612   -2.875082    0.184211
C        -1.665063   -2.952359   -2.241452
C        -4.459003    0.094578    1.709854
C        -5.716908   -1.679222   -2.242788
C        -4.154896    0.193311   -4.395590
C        -5.896234    1.530620   -1.909994
C        -4.220538    3.361705   -0.425941
C        -1.600307    2.817877   -2.414369
C        -2.938926    4.345043    2.029947
C         1.665063    2.952359   -2.241452
C         0.043268    4.612568    0.391358
C        -2.833705    1.639067    4.060230
C        -1.302658   -0.694258   -4.525912
C         1.302658    0.694258   -4.525912
C         1.600307   -2.817877   -2.414369
C         4.154896   -0.193311   -4.395590
O         3.696190   -1.797475    4.818871
O         3.032910   -5.238313    2.763552
O         3.760581    1.870626    4.774690
O         4.891175   -4.314051   -0.659198
O         5.471140   -0.159792    2.270012
O         6.975925   -1.589176   -2.331140
O         5.709938    3.484209    0.395854
O         6.619333    1.893592   -2.940281
O         2.979409    5.458313    2.489572
O        -0.008893    3.411485    4.644080
O         0.008893   -3.411485    4.644080
O        -0.017475   -5.735863    0.093221
O        -2.979409   -5.458313    2.489572
O        -3.760581   -1.870626    4.774690
O        -5.709938   -3.484209    0.395854
O        -1.802612   -3.916914   -2.865733
O        -5.471140    0.159792    2.270012
O        -6.619333   -1.893592   -2.940281
O        -5.007991    0.389315   -5.160352
O        -6.975925    1.589176   -2.331140
O        -4.891175    4.314051   -0.659198
O        -1.689194    3.689894   -3.169698
O        -3.032910    5.238313    2.763552
O         1.802612    3.916914   -2.865733
O         0.017475    5.735863    0.093221
O        -3.696190    1.797475    4.818871
O        -1.334489   -1.209634   -5.590482
O         1.334489    1.209634   -5.590482
O         1.689194   -3.689894   -3.169698
O         5.007991   -0.389315   -5.160352
109
Pt33CO38_2-
Pt        8.838845    5.083382   20.786105
Pt        6.820469    3.081940   21.510942
Pt        6.693398    6.914800   21.088707
Pt        4.644513    4.923324   21.617706
Pt       10.198241    4.943551   18.094049
Pt        8.573798    2.825589   19.091950
Pt        6.825422    0.734463   19.879984
Pt        8.169558    6.760723   18.628890
Pt        6.447443    4.720412   19.369940
Pt        4.533431    2.720684   19.920493
Pt        6.202579    8.670860   18.960016
Pt        4.401063    6.610241   19.343082
Pt        2.461284    4.636458   19.653286
Pt        4.311599    8.798058   17.017554
Pt        2.441954    6.437133   17.455835
Pt        7.208544    8.957069   16.437962
Pt        5.935921    6.567066   17.027238
Pt        4.359801    4.426407   17.618213
Pt        2.434590    2.464151   17.755182
Pt        9.234671    6.656985   16.067827
Pt        7.731217    4.511298   16.960945
Pt        6.195694    2.361164   17.778319
Pt        4.316575    0.394519   18.348726
Pt        9.759615    2.731928   16.255885
Pt        8.327007    0.563957   17.482629
Pt        8.537072    4.483126   14.345621
Pt        7.223352    2.264189   15.274607
Pt        5.951614   -0.075712   16.053334
Pt        6.807540    6.967385   14.436072
Pt        5.611361    4.559453   15.115533
Pt        4.366648    2.132037   15.824919
Pt        4.066301    6.838863   14.973896
Pt        2.595834    4.323323   15.539749
C         7.817015   -0.184414   21.187341
C         9.936782   -0.242489   18.010558
C         5.583058   -0.784543   19.404651
C         7.649720   -1.077757   16.464612
C         2.938513   -0.890667   18.296958
C         4.988828   -1.504245   15.320479
C        10.042927    2.170414   20.027071
C         6.355425    2.000224   22.981259
C         8.439200    3.924389   22.397936
C         3.654769    1.676978   21.180986
C         1.186237    1.289763   16.977555
C        10.681048    1.526949   15.150514
C         3.428570    1.213134   14.504846
C         7.589241    1.233768   13.764823
C         1.641346    3.709568   14.030524
C         5.276900    3.940687   13.382102
C         8.771691    3.957049   12.548969
C         3.490748    4.373766   22.999227
C        10.272702    5.989874   21.608830
C         5.688948    6.253022   22.730346
C         7.503396    8.364478   21.962652
C         9.274423    8.157178   19.185260
C         3.574178    7.906164   20.401548
C         1.289984    5.585860   20.763016
C         6.370190   10.416284   19.589757
C         7.897439   10.683539   16.713927
C         3.634308   10.453515   17.596930
C         3.549523    8.791102   15.141784
C         1.127510    5.553406   16.204641
C         1.350845    7.917906   17.882301
C         3.249779    6.529683   13.304392
C         6.879606    6.736354   12.573864
C         7.396465    8.912206   14.427022
C        10.319537    8.202197   16.101553
C         1.268335    3.021433   19.333054
C        11.663022    5.872338   18.803615
C        11.367712    3.554295   17.144782
C        10.018082    5.867892   14.376357
O         8.495928   -0.728583   21.952285
O        10.926532   -0.742294   18.342555
O         5.586669   -1.946110   19.649404
O         8.082378   -2.161834   16.253458
O         2.098517   -1.688041   18.260075
O         4.381657   -2.395798   14.893357
O        10.953863    1.775630   20.626530
O         6.000688    1.379499   23.891550
O         8.935504    3.804538   23.469629
O         3.104551    1.012750   21.956557
O         0.415418    0.639667   16.408375
O        11.204099    0.795091   14.420659
O         2.873667    0.605338   13.684486
O         7.814355    0.592012   12.823819
O         1.047343    3.335148   13.109642
O         5.086027    3.589604   12.293963
O         8.910214    3.606275   11.453900
O         2.786346    4.019744   23.848409
O        11.106100    6.593372   22.140184
O         5.723465    6.532155   23.882881
O         8.050591    9.241227   22.485544
O         9.979429    9.018637   19.513854
O         3.038758    8.701896   21.053434
O         0.558465    6.180306   21.437810
O         6.475069   11.504345   19.988256
O         8.314751   11.747986   16.900323
O         3.251743   11.479795   17.975574
O         3.041735    9.602118   14.441312
O        -0.030215    5.653411   15.966312
O         0.664472    8.800236   18.185248
O         2.809561    6.377372   12.243391
O         6.872194    6.598557   11.423538
O         7.696367    9.700560   13.591787
O        11.021000    9.122417   16.148306
O         0.282273    2.595514   19.834037
O        12.565399    6.486507   19.191660
O        12.537041    3.351275   17.121720
O        10.972955    6.095080   13.711370
120
Pt40CO40_D2d_6-
Pt       -0.985085    0.985085    2.204676
Pt       -0.985085   -0.985085   -2.204676
Pt        0.985085   -0.985085    2.204676
Pt        0.985085    0.985085   -2.204676
Pt        1.214857   -1.214857   -0.649724
Pt       -1.214857   -1.214857    0.649724
Pt       -1.470682   -1.470682    3.467157
Pt       -1.214857    1.214857   -0.649724
Pt       -3.412228    1.322638    0.960841
Pt       -3.412228   -1.322638   -0.960841
Pt        1.470682   -1.470682   -3.467157
Pt        1.214857    1.214857    0.649724
Pt        1.322638   -3.412228    0.960841
Pt       -1.322638    3.412228    0.960841
Pt       -0.674377    3.391334    3.620335
Pt        3.732255   -1.672943   -1.786511
Pt       -1.322638   -3.412228   -0.960841
Pt        3.732255    1.672943    1.786511
Pt        3.412228    1.322638   -0.960841
Pt       -0.973051    0.973051    4.869437
Pt        1.322638    3.412228   -0.960841
Pt       -3.732255   -1.672943    1.786511
Pt       -0.674377   -3.391334   -3.620335
Pt        1.470682    1.470682    3.467157
Pt        1.672943    3.732255    1.786511
Pt        3.391334   -0.674377    3.620335
Pt        0.973051   -0.973051    4.869437
Pt       -1.672943   -3.732255    1.786511
Pt        3.412228   -1.322638    0.960841
Pt        0.973051    0.973051   -4.869437
Pt       -3.391334   -0.674377   -3.620335
Pt        0.674377   -3.391334    3.620335
Pt       -1.470682    1.470682   -3.467157
Pt        1.672943   -3.732255   -1.786511
Pt        3.391334    0.674377   -3.620335
Pt       -3.732255    1.672943   -1.786511
Pt       -3.391334    0.674377    3.620335
Pt       -0.973051   -0.973051   -4.869437
Pt        0.674377    3.391334   -3.620335
Pt       -1.672943    3.732255   -1.786511
C        -2.023299   -4.459243   -2.533403
C        -1.624847   -5.016330    0.222035
C        -4.459243   -2.023299   -2.533403
C        -5.016330   -1.624847    0.222035
C        -5.016330    1.624847   -0.222035
C        -4.459243    2.023299    2.533403
C        -1.624847    5.016330   -0.222035
C        -2.023299    4.459243    2.533403
C         1.624847    5.016330    0.222035
C         2.023299    4.459243   -2.533403
C         4.459243    2.023299   -2.533403
C         5.016330    1.624847    0.222035
C         5.016330   -1.624847   -0.222035
C         4.459243   -2.023299    2.533403
C         1.624847   -5.016330   -0.222035
C         2.023299   -4.459243    2.533403
O         6.193984   -1.756916   -0.097289
O         5.295385   -2.831083    2.774865
O         2.831083   -5.295385    2.774865
O         1.756916   -6.193984   -0.097289
O        -2.831083   -5.295385   -2.774865
O        -1.756916   -6.193984    0.097289
O        -5.295385   -2.831083   -2.774865
O        -6.193984   -1.756916    0.097289
O        -6.193984    1.756916   -0.097289
O        -5.295385    2.831083    2.774865
O        -1.756916    6.193984   -0.097289
O        -2.831083    5.295385    2.774865
O         2.831083    5.295385   -2.774865
O         1.756916    6.193984    0.097289
O         5.295385    2.831083   -2.774865
O         6.193984    1.756916    0.097289
C         1.175071    1.175071   -6.696488
C        -1.175071   -1.175071   -6.696488
C         0.528073    4.351994   -5.210909
C         4.351994    0.528073   -5.210909
C        -4.351994   -0.528073   -5.210909
C        -0.528073   -4.351994   -5.210909
C         2.222501   -2.222501   -4.985152
C        -2.222501    2.222501   -4.985152
C         4.901730   -2.281708   -3.107162
C         2.281708   -4.901730   -3.107162
C        -4.901730    2.281708   -3.107162
C        -2.281708    4.901730   -3.107162
C         1.175071   -1.175071    6.696488
C        -1.175071    1.175071    6.696488
C         4.351994   -0.528073    5.210909
C         0.528073   -4.351994    5.210909
C        -0.528073    4.351994    5.210909
C        -4.351994    0.528073    5.210909
C        -2.222501   -2.222501    4.985152
C         2.222501    2.222501    4.985152
C         2.281708    4.901730    3.107162
C         4.901730    2.281708    3.107162
C        -4.901730   -2.281708    3.107162
C        -2.281708   -4.901730    3.107162
O        -1.341266   -1.341266   -7.847454
O         1.341266    1.341266   -7.847454
O        -0.472983   -4.954469   -6.215229
O        -4.954469   -0.472983   -6.215229
O         4.954469    0.472983   -6.215229
O         0.472983    4.954469   -6.215229
O        -2.679456    2.679456   -5.957148
O         2.679456   -2.679456   -5.957148
O        -5.646692    2.728801   -3.891082
O        -2.728801    5.646692   -3.891082
O         2.728801   -5.646692   -3.891082
O         5.646692   -2.728801   -3.891082
O         1.341266   -1.341266    7.847454
O        -1.341266    1.341266    7.847454
O         0.472983   -4.954469    6.215229
O         4.954469   -0.472983    6.215229
O        -4.954469    0.472983    6.215229
O        -0.472983    4.954469    6.215229
O         2.679456    2.679456    5.957148
O        -2.679456   -2.679456    5.957148
O         5.646692    2.728801    3.891082
O         2.728801    5.646692    3.891082
O        -2.728801   -5.646692    3.891082
O        -5.646692   -2.728801    3.891082
133
Pt13CO12_Cd_Br_DMF_exp_2-
Pt       -0.567354   -0.150658    2.672433
Pt       -2.138472   -1.583514    0.656182
Pt        2.226507   -0.044272    1.619780
Pt       -0.457307   -2.289709   -1.422331
Pt        0.614055   -2.430808    1.147796
Pt        2.229120   -1.335276   -0.827663
Pt        0.000000    0.000000    0.000000
Cd       -1.433277   -3.011394    3.024173
Cd        1.699915   -1.909760    3.709361
Cd        1.577521    1.556304    3.905601
Cd        3.882546    0.291508   -2.530162
Cd        1.747798   -2.896050   -3.190760
Br       -3.876100   -2.611832    4.136554
Br        0.167282   -3.631198    5.167816
Br        2.782197   -0.250037    5.622427
Br       -0.038530    3.127293    5.399174
Br        3.950678   -1.726535   -4.397369
Br        2.188648   -5.343949   -2.280239
Br        6.134371    0.428840   -1.116200
C        -1.026801   -0.218682    4.511664
C        -3.511463   -2.840299    0.565064
C         4.003922   -0.080311    2.158916
C        -1.077747   -3.986901   -1.905799
C         1.244367   -4.173539    1.395647
C         3.787339   -2.381961   -0.832575
O        -1.287483   -0.284066    5.635980
O        -4.284314   -3.691744    0.360231
O         5.148638   -0.085806    2.385574
O        -1.596001   -5.011950   -2.088662
O         1.687618   -5.244380    1.451694
O         4.738146   -3.035835   -0.712863
O        -1.476123   -5.315602    2.378577
C        -2.371434   -5.772623    1.637068
H        -3.430283   -5.485140    1.755320
N        -2.151404   -6.645996    0.640864
C        -3.242396   -7.100147   -0.207429
H        -4.171621   -6.610197    0.105235
H        -3.360911   -8.192018   -0.128726
H        -3.036367   -6.834303   -1.252206
C        -0.800449   -7.109244    0.331073
H        -0.802887   -8.205171    0.246834
H        -0.135383   -6.794618    1.138207
H        -0.446516   -6.673548   -0.613367
O         3.463988   -3.512334    3.556186
C         4.591639   -3.104685    3.197423
H         5.009130   -2.152272    3.563559
N         5.401875   -3.763232    2.355602
C         4.998586   -5.040991    1.774441
H         5.786147   -5.787430    1.953460
H         4.837379   -4.933640    0.694907
H         4.064595   -5.353330    2.248092
C         6.661612   -3.174624    1.917396
H         7.496998   -3.853130    2.146627
H         6.812769   -2.219533    2.431584
H         6.631337   -2.983532    0.836897
O         3.512597    2.988866    3.913227
C         4.281190    2.841948    2.936889
H         3.921822    2.462900    1.966555
N         5.596096    3.114075    2.967199
C         6.463432    2.812130    1.834123
H         5.904057    2.315410    1.034175
H         7.261659    2.129050    2.157599
H         6.916650    3.732610    1.438039
C         6.217177    3.585876    4.195172
H         5.432617    3.725625    4.945417
H         6.739452    4.537062    4.013434
H         6.946244    2.844955    4.556648
Pt        0.567354    0.150658   -2.672433
Pt        2.138472    1.583514   -0.656182
Pt       -2.226507    0.044272   -1.619780
Pt        0.457307    2.289709    1.422331
Pt       -0.614055    2.430808   -1.147796
Pt       -2.229120    1.335276    0.827663
Cd        1.433277    3.011394   -3.024173
Cd       -1.699915    1.909760   -3.709361
Cd       -1.577521   -1.556304   -3.905601
Cd       -3.882546   -0.291508    2.530162
Cd       -1.747798    2.896050    3.190760
Br        3.876100    2.611832   -4.136554
Br       -0.167282    3.631198   -5.167816
Br       -2.782197    0.250037   -5.622427
Br        0.038530   -3.127293   -5.399174
Br       -3.950678    1.726535    4.397369
Br       -2.188648    5.343949    2.280239
Br       -6.134371   -0.428840    1.116200
C         1.026801    0.218682   -4.511664
C         3.511463    2.840299   -0.565064
C        -4.003922    0.080311   -2.158916
C         1.077747    3.986901    1.905799
C        -1.244367    4.173539   -1.395647
C        -3.787339    2.381961    0.832575
O         1.287483    0.284066   -5.635980
O         4.284314    3.691744   -0.360231
O        -5.148638    0.085806   -2.385574
O         1.596001    5.011950    2.088662
O        -1.687618    5.244380   -1.451694
O        -4.738146    3.035835    0.712863
O         1.476123    5.315602   -2.378577
C         2.371434    5.772623   -1.637068
H         3.430283    5.485140   -1.755320
N         2.151404    6.645996   -0.640864
C         3.242396    7.100147    0.207429
H         4.171621    6.610197   -0.105235
H         3.360911    8.192018    0.128726
H         3.036367    6.834303    1.252206
C         0.800449    7.109244   -0.331073
H         0.802887    8.205171   -0.246834
H         0.135383    6.794618   -1.138207
H         0.446516    6.673548    0.613367
O        -3.463988    3.512334   -3.556186
C        -4.591639    3.104685   -3.197423
H        -5.009130    2.152272   -3.563559
N        -5.401875    3.763232   -2.355602
C        -4.998586    5.040991   -1.774441
H        -5.786147    5.787430   -1.953460
H        -4.837379    4.933640   -0.694907
H        -4.064595    5.353330   -2.248092
C        -6.661612    3.174624   -1.917396
H        -7.496998    3.853130   -2.146627
H        -6.812769    2.219533   -2.431584
H        -6.631337    2.983532   -0.836897
O        -3.512597   -2.988866   -3.913227
C        -4.281190   -2.841948   -2.936889
H        -3.921822   -2.462900   -1.966555
N        -5.596096   -3.114075   -2.967199
C        -6.463432   -2.812130   -1.834123
H        -5.904057   -2.315410   -1.034175
H        -7.261659   -2.129050   -2.157599
H        -6.916650   -3.732610   -1.438039
C        -6.217177   -3.585876   -4.195172
H        -5.432617   -3.725625   -4.945417
H        -6.739452   -4.537062   -4.013434
H        -6.946244   -2.844955   -4.556648
137
Pt19CO17_Cd_Br_DMF_exp_4-
Pt       -1.509107    7.085549   26.579569
Pt       -0.102943    7.060831   24.404250
Pt        1.248652    6.520909   26.855233
Pt        0.309275    9.214788   26.158854
Pt       -0.623570    4.553526   25.659681
Pt       -0.186003    8.064661   28.729471
Pt       -2.767343    6.088671   24.245656
Pt       -3.035849    7.167938   28.847091
Pt       -4.108805    7.668509   26.131891
Pt       -0.741887    5.227135   28.396383
Pt       -3.158114    4.974855   26.809718
Pt       -2.162101    8.979624   24.553947
Pt       -0.661834    4.868808   22.889840
Pt       -2.243044    9.565537   27.328996
Pt        2.435529    8.005592   24.757168
Pt        0.327443    9.522661   23.355779
Pt        1.824501    5.128516   24.477896
Pt       -1.563525    7.565549   22.201654
Pt        1.356483    6.929212   22.043347
Cd        4.010072    6.260670   23.191308
Cd        2.950958    9.351680   22.321575
Cd        0.033709    9.061954   20.496356
Cd       -0.942761    5.579413   20.173246
Cd        1.803374    4.049891   21.874518
Cd       -1.096960    6.465199   30.901916
Cd       -3.035289    3.821490   29.415189
Cd       -5.570117    6.028239   27.893151
Cd       -5.019785    9.604667   28.068893
Cd       -1.853911    9.919466   30.145705
Br        4.680708    4.005295   21.666225
Br        5.496280    8.230279   21.828056
Br        2.235926   10.680092   19.928069
Br       -0.297030    7.536511   18.226479
Br        1.073195    3.479113   19.345269
Br       -2.365092    4.360432   32.110307
Br       -5.928599    3.867445   29.521529
Br       -7.235282    7.982808   28.835793
Br       -4.466918   10.724977   30.562865
Br       -1.543196    8.494951   32.671325
Br       -6.176750   11.517836   26.630137
Br       -0.272106   11.980361   30.726217
Br       -3.152347    4.498329   19.186747
Br       -2.571033    1.208368   29.291865
C         2.351772    6.820631   20.432388
C        -4.098904    7.177714   30.419271
C         2.932634    3.735197   25.001456
C        -1.318206    3.204073   22.365832
C        -3.028147    7.940999   21.125783
C         0.571778   11.350957   23.248471
C         3.959310    8.652238   25.563169
C         1.050142   10.715125   26.983893
C        -3.375346   10.251355   23.936283
C        -4.145604    5.232203   23.344313
C        -0.348717    2.716449   25.829060
C         2.775662    6.066568   27.798350
C         1.226983    8.640297   29.773935
C         0.272981    3.909285   29.216994
C        -3.758606    3.285068   26.350784
C        -5.661890    8.045543   25.180153
C        -2.402959   11.418872   27.306080
O         2.989318    6.744623   19.468410
O        -4.744168    7.149480   31.377679
O         3.575873    2.845296   25.397200
O        -1.757245    2.147027   22.167882
O        -4.019972    8.196725   20.573590
O         0.735575   12.510796   23.284399
O         4.880400    9.035825   26.182059
O         1.541431   11.614267   27.532285
O        -4.167546   10.984438   23.502407
O        -4.999927    4.638503   22.820572
O        -0.117636    1.583910   25.937294
O         3.728974    5.775083   28.407098
O         2.208231    8.933487   30.334118
O         0.998395    3.109518   29.646475
O        -4.013774    2.228008   25.938210
O        -6.546859    8.245903   24.455452
O        -2.413087   12.573309   27.194626
O         1.528153    1.790236   22.948431
C         2.313472    0.849815   22.831433
C         2.484680   -0.128376   23.967410
H         1.802708    0.127756   24.783950
H         3.525648   -0.075420   24.323311
H         2.308467   -1.157121   23.617984
C         3.151221    0.685904   21.591897
H         2.583118    1.023882   20.714792
H         3.520710   -0.339657   21.461509
H         4.011874    1.373037   21.688275
O         5.701638    5.675448   25.013532
C         6.488896    6.382225   25.643769
C         6.658833    6.190231   27.129834
H         6.210713    5.244423   27.447473
H         6.123568    7.011960   27.630939
H         7.717237    6.257907   27.421816
C         7.318328    7.449642   24.976417
H         6.824780    7.810849   24.064193
H         8.279744    6.992453   24.687554
H         7.526107    8.280985   25.661162
O         4.126597   11.557707   22.748611
C         3.831635   12.361355   23.636833
C         3.346331   11.934037   24.985671
H         2.781395   10.995367   24.913453
H         2.741275   12.703303   25.475404
H         4.222559   11.729036   25.621078
C         3.956682   13.845880   23.377017
H         4.499090   14.025368   22.442732
H         4.437613   14.356574   24.224105
H         2.935025   14.248080   23.292168
O        -1.827493   10.519430   19.526832
C        -2.513071   11.256084   20.244016
C        -1.900330   12.012385   21.381355
H        -1.698466   11.276029   22.179920
H        -2.550764   12.791095   21.793672
H        -0.925994   12.414153   21.080013
C        -3.998920   11.370759   20.029235
H        -4.313451   10.741368   19.191760
H        -4.275148   12.423658   19.863551
H        -4.508375   11.052201   20.951595
O        -7.351934    5.655757   26.135959
C        -7.490293    4.745389   25.318542
C        -8.139618    5.029208   23.985193
H        -8.571828    6.034550   23.988751
H        -8.896310    4.269089   23.742050
H        -7.360285    4.973961   23.209841
C        -6.998787    3.351134   25.581443
H        -6.643628    3.250410   26.613260
H        -6.177495    3.126782   24.885708
H        -7.795250    2.619808   25.377867
O         1.254046    5.808632   31.633279
C         2.188484    6.447809   32.116879
C         1.977944    7.534535   33.137460
H         0.986661    7.994256   33.016589
H         2.767670    8.294136   33.086100
H         2.012380    7.064249   34.134665
C         3.605515    6.140333   31.696052
H         3.640592    5.199602   31.138665
H         4.281097    6.122120   32.564284
H         3.937967    6.954673   31.034298
137
Pt19CO17_Cd_Br_DMF_exp_-2_trip
Pt       -1.523708    7.095303   26.570893
Pt       -0.095807    7.065315   24.405555
Pt        1.248989    6.570859   26.849230
Pt        0.284357    9.225140   26.151817
Pt       -0.622612    4.566953   25.692118
Pt       -0.190928    8.098585   28.705768
Pt       -2.753141    6.115713   24.224075
Pt       -3.009087    7.183722   28.852230
Pt       -4.118704    7.642123   26.144026
Pt       -0.766587    5.242076   28.359787
Pt       -3.197510    5.005458   26.802810
Pt       -2.150783    9.001432   24.559556
Pt       -0.610725    4.879564   22.908015
Pt       -2.301566    9.566236   27.294988
Pt        2.432534    8.040336   24.757432
Pt        0.315290    9.513691   23.336226
Pt        1.814700    5.147812   24.519197
Pt       -1.534623    7.552471   22.193721
Pt        1.403074    6.948955   22.109940
Cd        4.063206    6.248593   23.266529
Cd        2.988931    9.412853   22.348798
Cd        0.046467    9.094132   20.489162
Cd       -0.828347    5.617094   20.136685
Cd        1.895097    4.027481   21.936047
Cd       -1.017560    6.457092   30.893344
Cd       -3.037475    3.821266   29.424724
Cd       -5.593586    5.983040   27.926424
Cd       -5.075478    9.553589   28.115218
Cd       -1.940776    9.887904   30.148839
Br        4.660494    3.982314   21.760606
Br        5.466850    8.206594   21.902466
Br        2.271736   10.605962   19.937962
Br       -0.261658    7.531099   18.247566
Br        1.057308    3.616362   19.385919
Br       -2.215243    4.304557   32.044959
Br       -5.809074    4.018011   29.808296
Br       -7.294398    7.917326   28.709305
Br       -4.546252   10.648420   30.571165
Br       -1.577040    8.473052   32.602709
Br       -5.890451   11.424874   26.458211
Br       -0.252834   11.873215   30.475902
Br       -3.177415    4.531458   19.720676
Br       -2.453068    1.345479   28.790397
C         2.373100    6.817509   20.483617
C        -4.091305    7.143675   30.413771
C         2.929243    3.786800   25.137050
C        -1.217633    3.193428   22.399504
C        -2.985008    7.953731   21.094971
C         0.558832   11.345833   23.198240
C         3.972730    8.689164   25.545724
C         0.923139   10.836928   26.832109
C        -3.445793   10.132545   23.828546
C        -4.191646    5.334107   23.327851
C        -0.456646    2.708765   25.783290
C         2.745450    6.097065   27.834556
C         1.218851    8.688612   29.758836
C         0.270602    3.921507   29.169848
C        -4.075529    3.449812   26.309301
C        -5.720462    8.003762   25.259814
C        -2.407342   11.431293   27.340837
O         3.015600    6.755221   19.525360
O        -4.731898    7.113397   31.372010
O         3.562683    2.937737   25.611053
O        -1.613159    2.118403   22.216126
O        -3.969339    8.230032   20.547857
O         0.723713   12.500983   23.216254
O         4.903217    9.071774   26.142010
O         1.302714   11.839117   27.271594
O        -4.280069   10.731665   23.289491
O        -5.111051    4.839771   22.826814
O        -0.305602    1.561952   25.786060
O         3.689994    5.802993   28.446249
O         2.195261    8.968752   30.326190
O         1.000494    3.120030   29.576228
O        -4.611624    2.525400   25.853703
O        -6.657252    8.173071   24.602412
O        -2.381983   12.584488   27.268624
O         1.546227    1.804324   22.933595
C         1.518385    0.731816   22.320300
C         0.695460   -0.409299   22.848669
H         0.210280   -0.125914   23.786974
H         1.327740   -1.298742   22.989045
H        -0.066069   -0.672449   22.097853
C         2.259058    0.558491   21.024520
H         1.653067    1.034126   20.233046
H         2.420727   -0.494610   20.765901
H         3.208900    1.107522   21.063084
O         5.555883    5.714742   25.180075
C         6.461502    6.331609   25.748174
C         6.723088    6.094935   27.211658
H         6.205790    5.193900   27.552900
H         6.324779    6.960981   27.763849
H         7.801186    6.043780   27.418796
C         7.337072    7.319221   25.028521
H         6.837519    7.712281   24.134372
H         8.247109    6.785456   24.708314
H         7.645761    8.135496   25.693207
O         4.155170   11.543632   22.728419
C         4.010015   12.360424   23.643369
C         3.380532   12.010817   24.954268
H         2.819176   11.072859   24.886376
H         2.732128   12.818363   25.313014
H         4.178597   11.879942   25.702129
C         4.477742   13.781202   23.451296
H         5.120466   13.856230   22.568440
H         4.988874   14.155651   24.349043
H         3.584661   14.409284   23.304362
O        -1.793644   10.466697   19.549689
C        -2.513007   11.252980   20.178368
C        -1.974497   12.028712   21.342586
H        -1.757819   11.305297   22.145724
H        -2.671191   12.780403   21.726994
H        -1.015655   12.484223   21.065961
C        -3.960098   11.416980   19.814233
H        -4.216219   10.788958   18.956341
H        -4.180215   12.475783   19.610959
H        -4.568839   11.131713   20.686478
O        -6.923511    5.152651   26.006957
C        -7.418842    4.063012   25.702373
C        -7.813600    3.799070   24.274222
H        -7.842733    4.732430   23.704737
H        -8.772959    3.265876   24.221489
H        -7.049441    3.142169   23.830023
C        -7.656417    2.972108   26.707229
H        -7.062118    3.125519   27.615643
H        -7.448928    1.986468   26.271363
H        -8.724611    2.994435   26.979472
O         1.335794    5.842103   31.419124
C         2.232148    6.399937   32.058696
C         1.950030    7.411963   33.131283
H         0.971493    7.886450   32.983373
H         2.743384    8.167761   33.185805
H         1.927881    6.876727   34.095147
C         3.671505    6.058819   31.772337
H         3.735613    5.158815   31.154192
H         4.243043    5.947067   32.704514
H         4.109981    6.904654   31.219915