92
 Ty1
C     2.6006190    0.8349730   -0.7102210
C     2.2298010    2.0378810    0.0261490
H     1.8176160    0.0270290   -2.6627630
C     1.2033580    2.7498840   -0.7335420
C     0.9943250    1.9703610   -1.9430000
C     1.7936050    0.7956930   -1.8895060
C    -0.9943990    1.9704130    1.9428720
C    -1.7936560    0.7957430    1.8893910
C    -2.6005780    0.8349430    0.7100410
C    -2.2297550    2.0378180   -0.0263730
C    -1.2033270    2.7498560    0.7333460
C     3.6365240   -0.0054930   -0.2244280
C     4.2968890    0.3410870    0.9497960
H     4.5013420    1.7676030    2.5843980
C     3.9464810    1.5111740    1.6752650
H     2.7152130    3.2708130    1.7780530
C     2.9294060    2.3477760    1.2338400
H    -2.7154570    3.2708310   -1.7781460
C    -2.9295100    2.3477370   -1.2339760
H    -4.5015190    1.7675390   -2.5844400
C    -3.9465740    1.5110980   -1.6753600
C    -4.2968810    0.3409660   -0.9499220
C    -3.6364540   -0.0055770    0.2242950
H    -1.8177680    0.0270980    2.6626620
Si   -0.0000110    4.0300240   -0.0001300
C    -0.7660590    5.1914930   -1.2942210
H     0.0024850    5.9260460   -1.6028180
H    -1.6046820    5.7534470   -0.8413380
H    -1.1350970    4.6960820   -2.2059500
C     0.7660820    5.1916450    1.2938010
H     1.1347850    4.6963940    2.2057550
H    -0.0022980    5.9265260    1.6020170
H     1.6049710    5.7532080    0.8409230
Zr    0.0000720    0.6941410   -0.0000320
C     0.1426150    2.3167910   -3.1424500
H     0.6126030    3.1429350   -3.7089230
H     0.0556980    1.4447540   -3.8098150
H    -0.8775420    2.6312320   -2.8749080
C    -0.1428240    2.3169900    3.1423680
H    -0.6132210    3.1427780    3.7090250
H    -0.0554360    1.4448580    3.8095460
H     0.8771540    2.6320230    2.8748490
Cl    0.9608830   -0.8480550    1.6064350
Cl   -0.9606820   -0.8487600   -1.6058220
C     4.1801760   -1.2752850   -0.8849220
C     5.6754270   -1.0095760   -1.1071330
C     4.1115570   -2.3704450    0.1875480
H     3.6509700   -1.5489250   -1.8082040
C     6.3528170   -0.6590860    0.0809170
C     6.3677040   -1.0901060   -2.3179290
C     4.7920610   -2.0225340    1.3721920
C     3.4734570   -3.6079770    0.0750050
C     5.4289140   -0.6292940    1.3063990
C     7.7236150   -0.3898450    0.0586690
C     7.7488500   -0.8168470   -2.3409780
H     5.8424200   -1.3639460   -3.2400220
C     4.8400870   -2.9124780    2.4478810
H     2.9370170   -3.8745980   -0.8421610
C     3.5198460   -4.5045180    1.1586930
H     5.9551800   -0.3537240    2.2322650
C     8.4215520   -0.4693320   -1.1617420
H     8.2508780   -0.1195370    0.9808180
H     8.2985610   -0.8771930   -3.2863570
H     5.3681180   -2.6419990    3.3694600
C     4.1984640   -4.1602200    2.3356170
H     3.0187940   -5.4751880    1.0808250
H     9.4959730   -0.2581400   -1.1872020
H     4.2279010   -4.8630790    3.1750940
C    -4.1800740   -1.2753490    0.8848330
C    -5.6753140   -1.0095230    1.1071630
C    -4.1116320   -2.3705420   -0.1876100
H    -3.6508410   -1.5490030    1.8080940
C    -6.3527860   -0.6590240   -0.0808320
C    -6.3674600   -1.0898960    2.3180430
C    -4.7922720   -2.0226630   -1.3721820
C    -3.4735530   -3.6080910   -0.0750940
C    -5.4289880   -0.6293480   -1.3064240
C    -7.7235520   -0.3896310   -0.0584530
C    -7.7485740   -0.8164780    2.3412260
H    -5.8421060   -1.3637470    3.2400930
C    -4.8404630   -2.9126470   -2.4478320
H    -2.9370060   -3.8746800    0.8420180
C    -3.5200960   -4.5046880   -1.1587260
H    -5.9553140   -0.3538100   -2.2322660
C    -8.4213640   -0.4689670    1.1620410
H    -8.2508940   -0.1193410   -0.9805620
H    -8.2981900   -0.8766940    3.2866690
H    -5.3685360   -2.6421600   -3.3693860
C    -4.1988780   -4.1604060   -2.3355870
H    -3.0190820   -5.4753770   -1.0808550
H    -9.4957580   -0.2576520    1.1875990
H    -4.2283260   -4.8632590   -3.1750700
98
 Ty2
C     2.0001000    1.8119370    0.7001310
C     1.9932010    0.9884370    1.9044030
H     0.4202580    3.1906150   -0.1251150
C     0.7316040    1.2065250    2.6108110
C     0.0000000    2.1841530    1.8214680
C     0.7456670    2.4950330    0.6493760
C     0.0000000   -2.1841530    1.8214680
C    -0.7456670   -2.4950330    0.6493760
C    -2.0001000   -1.8119370    0.7001310
C    -1.9932010   -0.9884370    1.9044030
C    -0.7316040   -1.2065250    2.6108110
C     3.1522970    1.8455910   -0.1295260
C     4.2653960    1.0907320    0.2264740
H     5.1694320   -0.2851340    1.6535510
C     4.2682080    0.2807390    1.3933530
H     3.1972580   -0.3675350    3.1416340
C     3.1555500    0.2191720    2.2213140
H    -3.1972580    0.3675350    3.1416340
C    -3.1555500   -0.2191720    2.2213140
H    -5.1694320    0.2851340    1.6535510
C    -4.2682080   -0.2807390    1.3933530
C    -4.2653960   -1.0907320    0.2264740
C    -3.1522970   -1.8455910   -0.1295260
H    -0.4202580   -3.1906150   -0.1251150
Si    0.0000000    0.0000000    3.8906040
C    -1.2783170    0.7718740    5.0668050
H    -0.7405290    1.3950200    5.8068450
H    -1.7982980   -0.0324790    5.6210690
H    -2.0410840    1.4076120    4.5903620
C     1.2783170   -0.7718740    5.0668050
H     2.0410840   -1.4076120    4.5903620
H     0.7405290   -1.3950200    5.8068450
H     1.7982980    0.0324790    5.6210690
Zr    0.0000000    0.0000000    0.5563690
C    -1.2938640    2.8926990    2.1641850
H    -1.7817240    3.2066440    1.2250190
H    -1.9996580    2.2119740    2.6657220
C     1.2938640   -2.8926990    2.1641850
H     1.7817240   -3.2066440    1.2250190
H     1.9996580   -2.2119740    2.6657220
Cl    1.5910770   -0.9881910   -0.9845210
Cl   -1.5910770    0.9881910   -0.9845210
C     3.3586700    2.6863460   -1.3927220
C     4.5927540    3.5532680   -1.1068060
C     3.7912300    1.7033760   -2.4886990
H     2.4760650    3.2772390   -1.6744360
C     5.7260300    2.7920950   -0.7475660
C     4.6707410    4.9465180   -1.1770110
C     4.9252980    0.9461680   -2.1310250
C     3.1870130    1.5272210   -3.7357610
C     5.4484750    1.2826730   -0.7296990
C     6.9383740    3.4236130   -0.4590120
C     5.8919240    5.5835040   -0.8841220
H     3.7916080    5.5376980   -1.4578870
C     5.4612220    0.0115890   -3.0203290
H     2.3010000    2.1100450   -4.0104800
C     3.7251910    0.5848940   -4.6318010
H     6.3301440    0.6889270   -0.4462290
C     7.0170990    4.8278720   -0.5278660
H     7.8192150    2.8330850   -0.1817960
H     5.9607810    6.6753850   -0.9361080
H     6.3424510   -0.5777410   -2.7420900
C     4.8537670   -0.1667920   -4.2773570
H     3.2552040    0.4371460   -5.6098770
H     7.9636920    5.3302950   -0.3015840
H     5.2651090   -0.8995970   -4.9798030
C    -3.3586700   -2.6863460   -1.3927220
C    -4.5927540   -3.5532680   -1.1068060
C    -3.7912300   -1.7033760   -2.4886990
H    -2.4760650   -3.2772390   -1.6744360
C    -5.7260300   -2.7920950   -0.7475660
C    -4.6707410   -4.9465180   -1.1770110
C    -4.9252980   -0.9461680   -2.1310250
C    -3.1870130   -1.5272210   -3.7357610
C    -5.4484750   -1.2826730   -0.7296990
C    -6.9383740   -3.4236130   -0.4590120
C    -5.8919240   -5.5835040   -0.8841220
H    -3.7916080   -5.5376980   -1.4578870
C    -5.4612220   -0.0115890   -3.0203290
H    -2.3010000   -2.1100450   -4.0104800
C    -3.7251910   -0.5848940   -4.6318010
H    -6.3301440   -0.6889270   -0.4462290
C    -7.0170990   -4.8278720   -0.5278660
H    -7.8192150   -2.8330850   -0.1817960
H    -5.9607810   -6.6753850   -0.9361080
H    -6.3424510    0.5777410   -2.7420900
C    -4.8537670    0.1667920   -4.2773570
H    -3.2552040   -0.4371460   -5.6098770
H    -7.9636920   -5.3302950   -0.3015840
H    -5.2651090    0.8995970   -4.9798030
C    -1.0429640    4.1250970    3.0601490
H    -0.3672540    4.8433460    2.5624470
H    -1.9945700    4.6418030    3.2803180
H    -0.5777310    3.8331540    4.0186670
C     1.0429640   -4.1250970    3.0601490
H     0.3672540   -4.8433460    2.5624470
H     1.9945700   -4.6418030    3.2803180
H     0.5777310   -3.8331540    4.0186670
92
 Ty3
C     2.5989760    0.7695700   -0.7112690
C     2.2285120    1.9757260    0.0199180
H     1.8010250   -0.0539880   -2.6509270
C     1.1987910    2.6831600   -0.7380030
C     0.9787830    1.8938270   -1.9385850
C     1.7808340    0.7190330   -1.8820690
C    -0.9787840    1.8938300    1.9385830
C    -1.7808340    0.7190350    1.8820680
C    -2.5989750    0.7695710    0.7112670
C    -2.2285120    1.9757260   -0.0199200
C    -1.1987920    2.6831620    0.7380010
C     3.6452370   -0.0599230   -0.2265620
C     4.3087140    0.2996970    0.9417970
H     4.5174880    1.7376050    2.5656920
C     3.9569120    1.4725230    1.6625320
H     2.7183900    3.2288150    1.7547740
C     2.9340460    2.3003590    1.2206580
H    -2.7183920    3.2288170   -1.7547750
C    -2.9340480    2.3003600   -1.2206590
H    -4.5174930    1.7376080   -2.5656890
C    -3.9569140    1.4725250   -1.6625310
C    -4.3087150    0.2996980   -0.9417960
C    -3.6452370   -0.0599220    0.2265620
H    -1.8010270   -0.0539840    2.6509280
Si    0.0000000    3.9637020   -0.0000020
C    -0.7700070    5.1233040   -1.2927540
H    -0.0061070    5.8645210   -1.5966420
H    -1.6153860    5.6773150   -0.8426840
H    -1.1302170    4.6254710   -2.2067220
C     0.7700060    5.1233050    1.2927500
H     1.1302300    4.6254720    2.2067130
H     0.0061010    5.8645120    1.5966480
H     1.6153760    5.6773270    0.8426760
Hf    0.0000010    0.6421230    0.0000010
C     0.1181420    2.2292660   -3.1357150
H     0.5584390    3.0798080   -3.6893100
H     0.0651060    1.3639840   -3.8152390
H    -0.9148940    2.4994050   -2.8681770
C    -0.1181460    2.2292730    3.1357140
H    -0.5584390    3.0798240    3.6893000
H    -0.0651210    1.3639980    3.8152480
H     0.9148940    2.4994020    2.8681800
Cl    0.9664630   -0.8959290    1.5700780
Cl   -0.9664630   -0.8959270   -1.5700780
C     4.2001410   -1.3272190   -0.8832100
C     5.6918190   -1.0473150   -1.1129730
C     4.1477990   -2.4185380    0.1939710
H     3.6707890   -1.6112110   -1.8033790
C     6.3702700   -0.6853440    0.0708320
C     6.3801450   -1.1245600   -2.3263650
C     4.8282980   -2.0579110    1.3749020
C     3.5253190   -3.6646140    0.0880780
C     5.4510160   -0.6587850    1.2997640
C     7.7378940   -0.4015130    0.0422870
C     7.7580970   -0.8362460   -2.3559490
H     5.8540360   -1.4072720   -3.2453610
C     4.8907390   -2.9433660    2.4536670
H     2.9901230   -3.9414940   -0.8268370
C     3.5865150   -4.5567460    1.1747430
H     5.9782120   -0.3730320    2.2220960
C     8.4318400   -0.4774990   -1.1806800
H     8.2657810   -0.1223760    0.9614600
H     8.3044500   -0.8936690   -3.3035050
H     5.4191960   -2.6630120    3.3720640
C     4.2641920   -4.1993520    2.3483810
H     3.0977460   -5.5340870    1.1018790
H     9.5038250   -0.2548450   -1.2114190
H     4.3055530   -4.8987850    3.1902520
C    -4.2001400   -1.3272190    0.8832080
C    -5.6918160   -1.0473170    1.1129750
C    -4.1477980   -2.4185370   -0.1939740
H    -3.6707850   -1.6112120    1.8033750
C    -6.3702700   -0.6853440   -0.0708290
C    -6.3801400   -1.1245650    2.3263680
C    -4.8283000   -2.0579090   -1.3749030
C    -3.5253170   -3.6646130   -0.0880840
C    -5.4510180   -0.6587830   -1.2997630
C    -7.7378940   -0.4015150   -0.0422810
C    -7.7580930   -0.8362520    2.3559540
H    -5.8540300   -1.4072780    3.2453620
C    -4.8907420   -2.9433620   -2.4536690
H    -2.9901190   -3.9414940    0.8268290
C    -3.5865150   -4.5567430   -1.1747510
H    -5.9782170   -0.3730280   -2.2220930
C    -8.4318380   -0.4775040    1.1806870
H    -8.2657820   -0.1223760   -0.9614530
H    -8.3044450   -0.8936780    3.3035110
H    -5.4192020   -2.6630070   -3.3720660
C    -4.2641940   -4.1993470   -2.3483860
H    -3.0977450   -5.5340830   -1.1018880
H    -9.5038230   -0.2548510    1.2114280
H    -4.3055560   -4.8987800   -3.1902580
98
 Ty4
C    -0.5577180    2.6373070    0.5399080
C     0.1455090    2.2274520    1.7516330
H    -2.5396320    1.9574300   -0.2899470
C    -0.6849400    1.2615520    2.4590060
C    -1.8899080    1.1047180    1.6698540
C    -1.7787510    1.8957430    0.4890240
C     1.8899080   -1.1047180    1.6698540
C     1.7787510   -1.8957430    0.4890240
C     0.5577180   -2.6373070    0.5399080
C    -0.1455090   -2.2274520    1.7516330
C     0.6849400   -1.2615520    2.4590060
C     0.0000000    3.6434970   -0.2936640
C     1.2122070    4.2246320    0.0637250
H     2.8520030    4.3200560    1.4958300
C     1.9087260    3.8267790    1.2369430
H     1.9169860    2.5878490    2.9964110
C     1.3955050    2.8431080    2.0707740
H    -1.9169860   -2.5878490    2.9964110
C    -1.3955050   -2.8431080    2.0707740
H    -2.8520030   -4.3200560    1.4958300
C    -1.9087260   -3.8267790    1.2369430
C    -1.2122070   -4.2246320    0.0637250
C     0.0000000   -3.6434970   -0.2936640
H     2.5396320   -1.9574300   -0.2899470
C    -1.3672980   -0.7528110    5.0371710
H    -1.6183780    0.0172760    5.7886970
H    -0.9374510   -1.6258130    5.5600040
H    -2.2952370   -1.0606640    4.5317380
C     1.3672980    0.7528110    5.0371710
H     2.2952370    1.0606640    4.5317380
H     1.6183780   -0.0172760    5.7886970
H     0.9374510    1.6258130    5.5600040
Zr    0.0000000    0.0000000    0.4079940
C    -3.1470510    0.3389460    2.0226520
H    -3.6495740    0.0334730    1.0884950
H    -2.9035620   -0.5906310    2.5618300
C     3.1470510   -0.3389460    2.0226520
H     3.6495740   -0.0334730    1.0884950
H     2.9035620    0.5906310    2.5618300
C    -0.6162650    4.2381470   -1.5631470
C    -0.7419240    5.7429490   -1.2870680
C     0.4542730    4.1082600   -2.6545300
H    -1.5709610    3.7729000   -1.8452960
C     0.4863430    6.3384500   -0.9271450
C    -1.9043540    6.5140130   -1.3665840
C     1.6794880    4.7062470   -2.2959410
C     0.3054550    3.4903110   -3.8984260
C     1.6483710    5.3361150   -0.8984300
C     0.5532440    7.7056220   -0.6475680
C    -1.8377750    7.8916220   -1.0824950
H    -2.8577780    6.0524510   -1.6480210
C     2.7600550    4.6908110   -3.1811790
H    -0.6442170    3.0185740   -4.1736460
C     1.3938230    3.4729420   -4.7904020
H     2.6052550    5.7986730   -0.6143760
C    -0.6183510    8.4829330   -0.7258330
H     1.5070820    8.1689650   -0.3701100
H    -2.7449070    8.5025730   -1.1418000
H     3.7130570    5.1547590   -2.9021520
C     2.6115850    4.0688570   -4.4350310
H     1.2873960    2.9867310   -5.7659190
H    -0.5741790    9.5551620   -0.5065910
H     3.4544670    4.0489410   -5.1341790
C     0.6162650   -4.2381470   -1.5631470
C     0.7419240   -5.7429490   -1.2870680
C    -0.4542730   -4.1082600   -2.6545300
H     1.5709610   -3.7729000   -1.8452960
C    -0.4863430   -6.3384500   -0.9271450
C     1.9043540   -6.5140130   -1.3665840
C    -1.6794880   -4.7062470   -2.2959410
C    -0.3054550   -3.4903110   -3.8984260
C    -1.6483710   -5.3361150   -0.8984300
C    -0.5532440   -7.7056220   -0.6475680
C     1.8377750   -7.8916220   -1.0824950
H     2.8577780   -6.0524510   -1.6480210
C    -2.7600550   -4.6908110   -3.1811790
H     0.6442170   -3.0185740   -4.1736460
C    -1.3938230   -3.4729420   -4.7904020
H    -2.6052550   -5.7986730   -0.6143760
C     0.6183510   -8.4829330   -0.7258330
H    -1.5070820   -8.1689650   -0.3701100
H     2.7449070   -8.5025730   -1.1418000
H    -3.7130570   -5.1547590   -2.9021520
C    -2.6115850   -4.0688570   -4.4350310
H    -1.2873960   -2.9867310   -5.7659190
H     0.5741790   -9.5551620   -0.5065910
H    -3.4544670   -4.0489410   -5.1341790
C    -4.1076710    1.1920570    2.8793370
H    -4.3974890    2.1149880    2.3461270
H    -5.0267620    0.6238520    3.1105790
H    -3.6344440    1.4882540    3.8327450
C     4.1076710   -1.1920570    2.8793370
H     4.3974890   -2.1149880    2.3461270
H     5.0267620   -0.6238520    3.1105790
H     3.6344440   -1.4882540    3.8327450
Cl    1.6545410    0.8748100   -1.1353340
Cl   -1.6545410   -0.8748100   -1.1353340
Ge    0.0000000    0.0000000    3.8240550
86
 Ty5
C     2.6074170   -0.9602660    0.6972300
C     2.2397910   -2.1371290   -0.0887240
H     1.8042960   -0.2139750    2.6714360
C     1.2362370   -2.8883520    0.6484090
C     1.0029810   -2.1382150    1.8588080
C     1.7968910   -0.9612620    1.8784520
C    -1.0076850   -2.1415150   -1.8588340
C    -1.8012670   -0.9643290   -1.8787670
C    -2.6087520   -0.9606380   -0.6955310
C    -2.2388240   -2.1354920    0.0922620
C    -1.2376580   -2.8888320   -0.6461180
C     3.6333030   -0.0961190    0.2267110
C     4.2582080   -0.3835310   -0.9824220
H     4.4064180   -1.7029410   -2.7104960
C     3.8874740   -1.5119170   -1.7648940
H     2.6383080   -3.2597990   -1.9331430
C     2.8921430   -2.3783650   -1.3381920
H    -2.6316340   -3.2532930    1.9408820
C    -2.8873860   -2.3734690    1.3443580
H    -4.3978510   -1.6947610    2.7193030
C    -3.8817050   -1.5061280    1.7716910
C    -4.2551910   -0.3801180    0.9871130
C    -3.6336950   -0.0956830   -0.2244880
H    -1.8105710   -0.2188080   -2.6734080
Si   -0.0004450   -4.1689980    0.0011480
C    -0.6464960   -5.2636300    1.4064740
H     0.1285250   -6.0044700    1.6795170
H    -1.5508770   -5.8161070    1.0904700
H    -0.8946010   -4.6908930    2.3174980
C     0.6457710   -5.2628910   -1.4046620
H     0.8942720   -4.6895510   -2.3151990
H    -0.1293470   -6.0033700   -1.6783940
H     1.5499250   -5.8158300   -1.0888160
Zr    0.0005450   -0.8187420   -0.0024490
Cl    0.9337590    0.7206840   -1.6237190
Cl   -0.9286390    0.7347990    1.6076000
C     4.1928900    1.1439170    0.9291590
C     5.6958670    0.8766360    1.0900120
C     4.0837900    2.2888340   -0.0866610
H     3.6941020    1.3701950    1.8818590
C     6.3355600    0.5888200   -0.1348340
C     6.4269440    0.9019380    2.2803960
C     4.7258830    2.0018100   -1.3082960
C     3.4445070    3.5157550    0.1063090
C     5.3723090    0.6114060   -1.3294100
C     7.7075250    0.3273990   -0.1707320
C     7.8092940    0.6363340    2.2449240
H     5.9308020    1.1266920    3.2314630
C     4.7340420    2.9422560   -2.3411520
H     2.9389050    3.7355890    1.0529940
C     3.4507190    4.4632630   -0.9342490
H     5.8690620    0.3833320   -2.2840590
C     8.4447140    0.3514910    1.0287470
H     8.2053220    0.1057820   -1.1217790
H     8.3892780    0.6534340    3.1738590
H     5.2321980    2.7189870   -3.2915220
C     4.0909690    4.1792810   -2.1482080
H     2.9483070    5.4260930   -0.7933940
H     9.5203960    0.1461730    1.0090210
H     4.0892310    4.9213570   -2.9537500
C    -4.1960330    1.1420090   -0.9289060
C    -5.6992290    0.8731110   -1.0850380
C    -4.0852520    2.2899280    0.0833250
H    -3.6999740    1.3659700   -1.8835790
C    -6.3354700    0.5882940    0.1423050
C    -6.4334590    0.8945050   -2.2735520
C    -4.7238350    2.0058510    1.3074880
C    -3.4477010    3.5169100   -0.1148960
C    -5.3690710    0.6149990    1.3342700
C    -7.7071380    0.3259570    0.1825630
C    -7.8155150    0.6279880   -2.2336820
H    -5.9399920    1.1169370   -3.2265550
C    -4.7301160    2.9492610    2.3376530
H    -2.9448800    3.7345160   -1.0635760
C    -3.4520190    4.4674100    0.9229380
H    -5.8631370    0.3892500    2.2908640
C    -8.4475090    0.3461200   -1.0150300
H    -8.2022650    0.1066670    1.1355410
H    -8.3979610    0.6420390   -3.1611250
H    -5.2255630    2.7282800    3.2899730
C    -4.0887210    4.1863230    2.1394350
H    -2.9509200    5.4303120    0.7779510
H    -9.5229820    0.1400700   -0.9918780
H    -4.0855340    4.9307250    2.9428250
H    -0.2883060   -2.4104030   -2.6371890
H     0.2814440   -2.4053110    2.6358000
92
 Ty6
C    -2.0839766   -0.1559191    1.7108590
C    -2.0481285    1.0476806    0.8959250
H    -0.5763855   -0.9766315    3.1639797
C    -0.7998933    1.7553197    1.1622573
C    -0.1054240    0.9685016    2.1705969
C    -0.8641149   -0.2016847    2.4518179
C     0.1054114    0.9704872   -2.1695655
C     0.8641456   -0.1994306   -2.4518277
C     2.0840171   -0.1542465   -1.7108678
C     2.0482500    1.0487462   -0.8950323
C     0.7998787    1.7564762   -1.1605877
C    -3.2218945   -1.0169376    1.7027899
C    -4.2954745   -0.6724614    0.9101496
C    -4.2801845    0.5219425    0.1090689
H    -3.2233673    2.2960086   -0.4900504
C    -3.1893437    1.3679218    0.0872498
H     3.2236794    2.2960669    0.4916941
C     3.1895972    1.3684244   -0.0863066
C     4.2803870    0.5223928   -0.1087775
C     3.2218990   -1.0153113   -1.7035019
H     0.5763666   -0.9738277   -3.1645670
Si   -0.0000013    3.0344506    0.0014651
C     1.2277245    4.1944823    0.8704689
H     0.6544645    4.9262446    1.4713928
H     1.8058459    4.7595661    0.1149884
H     1.9387972    3.6943569    1.5466991
C    -1.2277388    4.1954295   -0.8662474
H    -1.9384642    3.6960204   -1.5433784
H    -0.6544820    4.9281207   -1.4660383
H    -1.8062600    4.7593454   -0.1102074
Zr    0.0001322   -0.3067432   -0.0000648
C     1.1701154    1.3094533    2.9073263
H     0.9967511    2.1672831    3.5841989
H     1.4977261    0.4499544    3.5133853
H     2.0020701    1.5732249    2.2359827
C    -1.1701779    1.3119472   -2.9059509
H    -0.9962903    2.1690413   -3.5836427
H    -1.4989111    0.4522701   -3.5111463
H    -2.0015234    1.5771618   -2.2344440
Cl   -1.5347044   -1.8584857   -1.0600699
Cl    1.5350890   -1.8595477    1.0582259
C    -5.6133229   -1.4437079    0.7886352
C    -6.7114849   -0.4503582    1.1820646
C    -5.8001147   -1.7181003   -0.7061879
H    -5.6248215   -2.3595194    1.3974342
C    -6.6997143    0.7241723    0.3985880
C    -7.6608523   -0.6126862    2.1955912
C    -5.7890744   -0.5442901   -1.4897000
C    -5.9631347   -2.9683664   -1.3089154
C    -5.5912799    0.7277139   -0.6585254
C    -7.6384952    1.7347971    0.6264059
C    -8.6074305    0.4032127    2.4225529
H    -7.6697320   -1.5232988    2.8054412
C    -5.9437765   -0.6195896   -2.8771752
H    -5.9642796   -3.8802206   -0.7013544
C    -6.1208692   -3.0439933   -2.7045682
H    -5.5858064    1.6427073   -1.2693281
C    -8.5968105    1.5687141    1.6430778
H    -7.6299115    2.6464746    0.0179612
H    -9.3565785    0.2809154    3.2121094
H    -5.9345527    0.2915301   -3.4864899
C    -6.1117800   -1.8779763   -3.4832452
H    -6.2489413   -4.0200953   -3.1842803
H    -9.3377725    2.3544819    1.8251025
H    -6.2344161   -1.9455921   -4.5694942
C     5.5915987    0.7275891    0.6587711
C     5.7894388   -0.5449183    1.4891287
C     6.6998971    0.7246043   -0.3985170
H     5.5862741    1.6421979    1.2701521
C     5.8001228   -1.7182757    0.7049739
C     5.9442565   -0.6210346    2.8765653
C     6.7115775   -0.4495571   -1.1825655
C     7.6388003    1.7352217   -0.6258160
C     5.6132654   -1.4429878   -0.7896696
C     5.9630667   -2.9689235    1.3069715
C     6.1120773   -1.8797803    3.4818972
H     5.9351364    0.2897553    3.4863743
C     7.6607731   -0.6113891   -2.1963140
H     7.6303458    2.6465935   -0.0169131
C     8.5969897    1.5696186   -1.6427019
H     5.6245789   -2.3584325   -1.3990194
C     6.1209621   -3.0453653    2.7025417
H     5.9640188   -3.8804124    0.6988613
H     6.2348878   -1.9480489    4.5680861
H     7.6695310   -1.5216684   -2.8066618
C     8.6073948    0.4045765   -2.4228509
H     9.3380009    2.3554276   -1.8243454
H     6.2489408   -4.0217488    3.1817060
H     9.3565215    0.2825912   -3.2124752
H     3.2346236   -1.9180067   -2.3227880
H    -3.2347162   -1.9200545    2.3214611
C     4.2955574   -0.6714448   -0.9107120
104
 Ty7
C     2.1420830   -0.0467140   -1.5987960
C     2.1904870    1.1716690   -0.8039590
H     0.6231640   -0.7586070   -3.0977110
C     0.9625070    1.9340260   -1.0537730
C     0.2433770    1.1908580   -2.0893420
C     0.9452290   -0.0083590   -2.3755300
C    -0.2413220    1.1848090    2.0901310
C    -0.9431910   -0.0149500    2.3738000
C    -2.1407810   -0.0509570    1.5981130
C    -2.1897560    1.1696600    0.8066890
C    -0.9613840    1.9310620    1.0573740
C     3.1810790   -1.0361880   -1.5831550
C     4.2717410   -0.7587880   -0.7765330
C     4.3874420    0.4896860   -0.0697010
C     3.4049060    1.4738390   -0.0814480
C    -3.4045630    1.4736560    0.0856200
C    -4.3872120    0.4896280    0.0720940
C    -3.1798560   -1.0403030    1.5806740
H    -0.6205410   -0.7672660    3.0935590
Si    0.0003500    3.2194200    0.0034170
C    -0.8887980    4.4476550   -1.1496040
H    -0.0808580    4.9899540   -1.6801230
H    -1.4519990    5.1941100   -0.5588670
H    -1.5605580    4.0242000   -1.9081020
C     0.8889510    4.4450480    1.1596750
H     1.5604110    4.0198680    1.9174900
H     0.0806700    4.9859010    1.6911570
H     1.4522910    5.1930550    0.5710360
Zr   -0.0004030   -0.1321890   -0.0017090
C    -1.0245730    1.5585270   -2.8276090
H    -0.8441270    2.4189120   -3.4985550
H    -1.3547660    0.7041320   -3.4397930
H    -1.8592670    1.8205860   -2.1591840
C     1.0271830    1.5501490    2.8285540
H     0.8464080    2.4066260    3.5044360
H     1.3594210    0.6929340    3.4356920
H     1.8605230    1.8171270    2.1604810
Cl    1.4501690   -1.7134120    1.1475470
Cl   -1.4548060   -1.7043290   -1.1583670
C     5.5128150   -1.6479510   -0.5956060
C     6.6969700   -0.8138510   -1.0921860
C     5.6999740   -1.8159230    0.9131330
H     5.4321310   -2.6114150   -1.1159820
C     6.8204250    0.4179130   -0.4155910
C     7.6006820   -1.1588070   -2.1016850
C     5.8245710   -0.5857560    1.5896110
C     5.7506630   -3.0200990    1.6210700
C     5.7421070    0.6200510    0.6506550
C     7.8486620    1.3060630   -0.7459680
C     8.6358150   -0.2653900   -2.4342060
H     7.5054850   -2.1155500   -2.6280230
C     6.0007310   -0.5545310    2.9763570
H     5.6476970   -3.9766950    1.0965950
C     5.9300220   -2.9901900    3.0158870
H     5.8549920    1.5704120    1.1889360
C     8.7592600    0.9584120   -1.7609680
H     7.9470390    2.2620390   -0.2185240
H     9.3491230   -0.5295000   -3.2223150
H     6.0975600    0.4024020    3.5022330
C     6.0547430   -1.7661960    3.6890610
H     5.9704000   -3.9290660    3.5783040
H     9.5688220    1.6475890   -2.0242650
H     6.1945290   -1.7520140    4.7753040
C    -5.7422730    0.6217910   -0.6471960
C    -5.8254080   -0.5817320   -1.5890180
C    -6.8199870    0.4171670    0.4191930
H    -5.8554140    1.5734460   -1.1831250
C    -5.7005450   -1.8135410   -0.9155960
C    -6.0024120   -0.5471380   -2.9755730
C    -6.6962380   -0.8162380    1.0927340
C    -7.8479650    1.3045900    0.7523090
C    -5.5124510   -1.6492250    0.5934280
C    -5.7518070   -3.0160000   -1.6263990
C    -6.0569970   -1.7570720   -3.6911680
H    -6.0994300    0.4110710   -3.4990830
C    -7.5994030   -1.1635760    2.1019060
H    -7.9465700    2.2618470    0.2272370
C    -8.7580150    0.9545460    1.7669780
H    -5.4315460   -2.6139470    1.1114340
C    -5.9320070   -2.9827030   -3.0210300
H    -5.6486390   -3.9738710   -1.1042950
H    -6.1974260   -1.7402490   -4.7772890
H    -7.5039800   -2.1216030    2.6258650
C    -8.6342850   -0.2708960    2.4371750
H    -9.5673810    1.6431400    2.0324000
H    -5.9728290   -3.9202130   -3.5856900
H    -9.3471710   -0.5368670    3.2250410
C    -4.2711750   -0.7606310    0.7757310
C     3.0064910   -2.2827270   -2.4148080
H     3.8679100   -2.9633690   -2.3401840
H     2.1051410   -2.8362140   -2.0900310
H     2.8680540   -2.0288570   -3.4826840
C    -3.0046610   -2.2891060    2.4088110
H    -3.8658890   -2.9697990    2.3324870
H    -2.1032130   -2.8414200    2.0823180
H    -2.8660350   -2.0381860    3.4773630
C     3.6839060    2.8568540    0.4677860
H     3.0347940    3.6014150   -0.0160700
H     3.5352420    2.9381330    1.5612750
H     4.7278640    3.1498280    0.2628830
C    -3.6834050    2.8578700   -0.4605960
H    -3.0348170    3.6013980    0.0255660
H    -3.5337050    2.9416700   -1.5537540
H    -4.7275760    3.1502310   -0.2559850
118
 Ty8
C    -1.2527020    2.3941130    0.5407140
C    -0.4657470    2.1828500    1.7440580
H    -2.9714680    1.2101700   -0.2955400
C    -0.9818450    1.0125100    2.4454740
C    -2.1074780    0.5410630    1.6535390
C    -2.2239370    1.3465320    0.4863940
C     2.1074780   -0.5410630    1.6535390
C     2.2239370   -1.3465320    0.4863940
C     1.2527020   -2.3941130    0.5407140
C     0.4657470   -2.1828500    1.7440580
C     0.9818450   -1.0125100    2.4454740
C    -1.0164340    3.5097990   -0.3365040
C     0.0000000    4.3854840    0.0262390
C     0.7699470    4.1945220    1.2254850
H     1.1283180    3.0388460    3.0030790
C     0.5623080    3.1245430    2.0717640
H    -1.1283180   -3.0388460    3.0030790
C    -0.5623080   -3.1245430    2.0717640
C    -0.7699470   -4.1945220    1.2254850
C     1.0164340   -3.5097990   -0.3365040
H     2.9714680   -1.2101700   -0.2955400
Si    0.0000000    0.0000000    3.7235250
C    -1.0973060   -1.0288120    4.8842730
H    -1.5529390   -0.3478200    5.6286120
H    -0.4784670   -1.7625360    5.4346040
H    -1.9170370   -1.5707860    4.3866910
C     1.0973060    1.0288120    4.8842730
H     1.9170370    1.5707860    4.3866910
H     1.5529390    0.3478200    5.6286120
H     0.4784670    1.7625360    5.4346040
Zr    0.0000000    0.0000000    0.3860470
C    -3.0918510   -0.5579000    1.9836440
H    -3.7344100   -0.2467720    2.8290660
H    -3.7365780   -0.7595060    1.1134810
H    -2.6080730   -1.5076710    2.2596590
C     3.0918510    0.5579000    1.9836440
H     3.7344100    0.2467720    2.8290660
H     3.7365780    0.7595060    1.1134810
H     2.6080730    1.5076710    2.2596590
Cl    1.3539410    1.2998600   -1.1555290
Cl   -1.3539410   -1.2998600   -1.1555290
C     0.3882970    5.6781760   -0.7072350
C     0.2020450    6.8028700    0.3165870
C     1.8937130    5.5806910   -0.9686140
H    -0.1959200    5.8373920   -1.6229400
C     0.9582670    6.6132410    1.4929260
C    -0.6152270    7.9288030    0.1770230
C     2.6483570    5.3877650    0.2075500
C     2.5311810    5.6634580   -2.2101560
C     1.7807650    5.3219490    1.4668660
C     0.9001760    7.5486690    2.5302490
C    -0.6714610    8.8721690    1.2195230
H    -1.2053980    8.0740070   -0.7348170
C     4.0405500    5.2765900    0.1452800
H     1.9451720    5.8104690   -3.1243760
C     3.9322550    5.5542230   -2.2731980
H     2.3679950    5.1701620    2.3848390
C     0.0811880    8.6839570    2.3877380
H     1.4869760    7.4005320    3.4441980
H    -1.3070800    9.7582050    1.1163920
H     4.6263640    5.1256190    1.0593900
C     4.6819850    5.3620320   -1.1039050
H     4.4387530    5.6183530   -3.2421280
H     0.0323540    9.4234370    3.1942860
H     5.7724330    5.2774180   -1.1617830
C    -1.7807650   -5.3219490    1.4668660
C    -2.6483570   -5.3877650    0.2075500
C    -0.9582670   -6.6132410    1.4929260
H    -2.3679950   -5.1701620    2.3848390
C    -1.8937130   -5.5806910   -0.9686140
C    -4.0405500   -5.2765900    0.1452800
C    -0.2020450   -6.8028700    0.3165870
C    -0.9001760   -7.5486690    2.5302490
C    -0.3882970   -5.6781760   -0.7072350
C    -2.5311810   -5.6634580   -2.2101560
C    -4.6819850   -5.3620320   -1.1039050
H    -4.6263640   -5.1256190    1.0593900
C     0.6152270   -7.9288030    0.1770230
H    -1.4869760   -7.4005320    3.4441980
C    -0.0811880   -8.6839570    2.3877380
H     0.1959200   -5.8373920   -1.6229400
C    -3.9322550   -5.5542230   -2.2731980
H    -1.9451720   -5.8104690   -3.1243760
H    -5.7724330   -5.2774180   -1.1617830
H     1.2053980   -8.0740070   -0.7348170
C     0.6714610   -8.8721690    1.2195230
H    -0.0323540   -9.4234370    3.1942860
H    -4.4387530   -5.6183530   -3.2421280
H     1.3070800   -9.7582050    1.1163920
C     0.0000000   -4.3854840    0.0262390
C     1.8537110   -3.6900680   -1.5590020
C     1.2790160   -3.6400500   -2.8465910
C     3.2437770   -3.9080280   -1.4595410
C     2.0708260   -3.8074420   -3.9903590
H     0.2063810   -3.4448920   -2.9454770
C     4.0277050   -4.0798650   -2.6078350
H     3.7108800   -3.9626120   -0.4699880
C     3.4581170   -4.0297140   -3.8947690
H     1.6000230   -3.7575060   -4.9795190
H     5.1040800   -4.2610560   -2.5014900
C    -1.8537110    3.6900680   -1.5590020
C    -1.2790160    3.6400500   -2.8465910
C    -3.2437770    3.9080280   -1.4595410
C    -2.0708260    3.8074420   -3.9903590
H    -0.2063810    3.4448920   -2.9454770
C    -4.0277050    4.0798650   -2.6078350
H    -3.7108800    3.9626120   -0.4699880
C    -3.4581170    4.0297140   -3.8947690
H    -1.6000230    3.7575060   -4.9795190
H    -5.1040800    4.2610560   -2.5014900
C    -4.3135060    4.1771160   -5.1352350
H    -4.6564410    3.1886110   -5.4983830
H    -5.2133480    4.7843600   -4.9349110
H    -3.7515530    4.6512720   -5.9588520
C     4.3135060   -4.1771160   -5.1352350
H     4.6564410   -3.1886110   -5.4983830
H     5.2133480   -4.7843600   -4.9349110
H     3.7515530   -4.6512720   -5.9588520
