103
(Cp'3Th)-, TPSSh, TZVP, COSMO (THF), Energy = -3441.078616910
Th    7.8378478   12.8619096   18.7457042 
Si    5.6909462   13.0601656   14.9954168 
Si    5.0446996    9.6384125   19.4727041 
Si    7.5694249   17.1648758   18.4067330 
Si    6.9351147   13.7406474   22.8850254 
Si   11.2115160   13.4911848   16.1144519 
Si   10.5746022   10.0734181   20.5986871 
C     6.3259362   12.1643238   16.4913448 
C     5.5340196   11.8728870   17.6582788 
H     4.6130055   12.3805662   17.9133715 
C     6.0551149   10.7314747   18.3644774 
C     7.2100670   10.3391693   17.6142207 
H     7.8777848    9.5282787   17.8746097 
C     7.3697524   11.1838077   16.5096589 
H     8.1787721   11.1196171   15.7937727 
C     4.7500472   11.8158946   13.9130623 
H     5.4074629   11.0077574   13.5751773 
H     4.3304565   12.2993535   13.0232586 
H     3.9232846   11.3589087   14.4671068 
C     7.0413901   13.7962186   13.9059701 
H     7.6850232   14.4759866   14.4689433 
H     6.5972611   14.3498753   13.0709821 
H     7.6745489   13.0122838   13.4786767 
C     4.4415013   14.3962266   15.4563681 
H     4.9046414   15.2131528   16.0134151 
H     3.6286806   13.9876847   16.0657142 
H     3.9936579   14.8191669   14.5503269 
C     6.0641062    8.6096881   20.6788023 
H     6.6951643    9.2389042   21.3105731 
H     6.7150966    7.9092187   20.1463686 
H     5.4057762    8.0180150   21.3250698 
C     4.0970766    8.4027799   18.3862536 
H     3.4582123    8.9228074   17.6646169 
H     3.4571198    7.7506176   18.9917530 
H     4.7830343    7.7644335   17.8193133 
C     3.7328855   10.6142947   20.4133882 
H     4.1765238   11.3017247   21.1365178 
H     3.0771227    9.9284565   20.9610387 
H     3.1047863   11.1970865   19.7317746 
C     7.1396088   15.5395053   19.1922729 
C     7.7454689   15.0390536   20.3985886 
H     8.6864704   15.3914280   20.8004577 
C     6.8740794   14.1081856   21.0668523 
C     5.7183634   14.0273075   20.2253821 
H     4.8616565   13.3898458   20.4002058 
C     5.8745596   14.8716576   19.1200860 
H     5.1559884   14.9795770   18.3180148 
C     7.0826430   17.2958993   16.5906876 
H     7.5310021   16.4962728   15.9966776 
H     7.4047814   18.2584321   16.1774650 
H     5.9966224   17.2348399   16.4685295 
C     6.6183387   18.5331794   19.3163353 
H     6.8658536   18.5412344   20.3831081 
H     5.5361816   18.3887613   19.2299005 
H     6.8570580   19.5225687   18.9093391 
C     9.3985753   17.5788811   18.6125136 
H     9.6998889   17.5354638   19.6642590 
H     9.5953074   18.5956828   18.2549961 
H    10.0379621   16.8963880   18.0486696 
C     6.1239561   12.1096522   23.3695819 
H     5.0518286   12.1217911   23.1492880 
H     6.2349258   11.9331160   24.4454939 
H     6.5658164   11.2670868   22.8328944 
C     5.9821250   15.1043583   23.7998922 
H     4.9307443   15.1276282   23.4942018 
H     6.4086196   16.0909119   23.5899128 
H     6.0112226   14.9505564   24.8848210 
C     8.6984689   13.8026777   23.5524662 
H     9.3168933   12.9992499   23.1471791 
H     8.6895151   13.7017925   24.6433603 
H     9.1807724   14.7561067   23.3134479 
C    10.4508767   13.0302464   17.7428916 
C    10.2352684   11.6758158   18.1813931 
H    10.2151381   10.8169977   17.5232755 
C    10.1842502   11.5997244   19.6183019 
C    10.3506540   12.9524796   20.0575655 
H    10.3306093   13.2814306   21.0884006 
C    10.5079851   13.7961706   18.9516820 
H    10.6265543   14.8705774   19.0059548 
C    13.0978741   13.3561661   16.2822417 
H    13.3942534   12.3434394   16.5752882 
H    13.4788937   14.0447247   17.0438869 
H    13.6003064   13.5921287   15.3369947 
C    10.8501004   15.2594937   15.5707583 
H     9.7759277   15.4532655   15.5259744 
H    11.2789224   15.4506212   14.5805396 
H    11.2920103   15.9825513   16.2636300 
C    10.7257115   12.2860267   14.7469017 
H    10.9551799   11.2528496   15.0275418 
H    11.2863577   12.5115315   13.8330028 
H     9.6615295   12.3439025   14.5095429 
C     9.8840919   10.0892162   22.3523420 
H     8.8014904   10.2346784   22.3549523 
H    10.3313697   10.8933884   22.9450810 
H    10.1089403    9.1443172   22.8598921 
C    10.0223407    8.5058978   19.7059649 
H     8.9350941    8.4404304   19.6306012 
H    10.3754082    7.6217537   20.2482197 
H    10.4363894    8.4585594   18.6934399 
C    12.4613765    9.9422087   20.7657712 
H    12.9409729    9.9044708   19.7819415 
H    12.7510266    9.0387091   21.3147286 
H    12.8734288   10.8044370   21.3007298 
103
Cp'3Th (1), TPSSh, TZVP, COSMO (THF), Energy = -3441.020749748
Th    7.3451571    1.1684867   14.1581458 
Si   11.6595904    0.9317593   13.5958432 
Si    8.3888076    5.1408351   15.6185537 
Si    4.0893159    3.3962181   12.3015635 
Si    7.3434651   -0.8238379   10.2810662 
Si    4.6589280    1.2871013   17.5897505 
Si    7.9188796   -2.9210480   15.5573720 
C    10.1237004    1.5967339   14.4436208 
C     9.5594132    2.8809436   14.1782563 
H     9.7531162    3.4604190   13.2850534 
C     8.7720720    3.3357736   15.2788491 
C     8.8457155    2.2838364   16.2462663 
H     8.3645781    2.2848603   17.2152112 
C     9.6516222    1.2476353   15.7485781 
H     9.8831610    0.3326982   16.2774862 
C    11.7690548    1.5351612   11.8161528 
H    11.6823721    2.6242839   11.7545661 
H    10.9996804    1.0972249   11.1761023 
H    12.7422153    1.2596592   11.3963134 
C    11.7898780   -0.9431402   13.6584925 
H    10.9538660   -1.4296617   13.1507931 
H    11.8150653   -1.3077637   14.6894389 
H    12.7151383   -1.2702224   13.1723407 
C    13.1407079    1.6398842   14.5294856 
H    13.1381161    1.3243033   15.5774972 
H    13.1354393    2.7342813   14.5108492 
H    14.0803163    1.3009660   14.0797866 
C     8.2137467    6.1120126   14.0156921 
H     8.1299181    7.1799229   14.2430162 
H     7.3257375    5.8268831   13.4471118 
H     9.0871206    5.9824177   13.3691843 
C     9.8750843    5.8435842   16.5483353 
H     9.7252025    6.9057489   16.7706150 
H    10.7928613    5.7506294   15.9591316 
H    10.0340203    5.3224292   17.4976338 
C     6.8711788    5.3890217   16.7010625 
H     6.7097199    6.4578632   16.8773530 
H     6.9939418    4.9115119   17.6775388 
H     5.9667294    4.9844972   16.2411664 
C     5.6721971    2.3907975   12.2358821 
C     5.7231043    1.0084818   11.8822423 
H     4.8746230    0.3376417   11.9168179 
C     7.0170214    0.6468038   11.3994406 
C     7.7896998    1.8488301   11.4755457 
H     8.8276797    1.9492570   11.1877540 
C     6.9881661    2.8883617   11.9736809 
H     7.3177036    3.9074141   12.1257939 
C     4.2286511    4.9383131   13.3689701 
H     4.4532019    4.6995212   14.4109627 
H     3.2847473    5.4934855   13.3472014 
H     5.0108535    5.6088192   13.0016140 
C     2.6356685    2.3421314   12.8665327 
H     2.5355279    1.4363483   12.2607406 
H     1.7075663    2.9130926   12.7583601 
H     2.7164432    2.0425383   13.9139171 
C     3.7305621    3.9550251   10.5332914 
H     3.6154026    3.0983649    9.8617203 
H     4.5386975    4.5801810   10.1407936 
H     2.8051230    4.5397468   10.4930404 
C     9.1300068   -1.4095020   10.3251530 
H     9.2647635   -2.2496732    9.6356352 
H     9.4284638   -1.7419799   11.3219479 
H     9.8182228   -0.6179833   10.0146464 
C     6.1796231   -2.2501713   10.6741793 
H     6.2922077   -3.0320165    9.9157653 
H     5.1328981   -1.9313386   10.6629292 
H     6.3852888   -2.7042819   11.6461858 
C     6.9703235   -0.2550394    8.5193156 
H     7.1260640   -1.0725051    7.8069355 
H     7.6191959    0.5752129    8.2232750 
H     5.9332267    0.0813787    8.4224379 
C     5.5677458    0.3931620   16.2131753 
C     6.7506983   -0.3811467   16.4107110 
H     7.4039185   -0.2900480   17.2687735 
C     6.9147233   -1.3468919   15.3718222 
C     5.7986270   -1.1446394   14.4993971 
H     5.5955606   -1.7051693   13.5967447 
C     4.9961703   -0.1074580   15.0005940 
H     4.0838410    0.2489696   14.5411202 
C     5.8576162    1.9313814   18.8901104 
H     6.5149739    1.1382038   19.2591159 
H     5.2950818    2.3162858   19.7471469 
H     6.4841508    2.7444974   18.5166538 
C     3.5561982    2.6794345   16.9717824 
H     4.1237008    3.4542506   16.4512328 
H     3.0412071    3.1498854   17.8161759 
H     2.7889511    2.3070894   16.2868334 
C     3.5490147    0.0070619   18.4244436 
H     4.1351203   -0.8235457   18.8304176 
H     2.8229035   -0.4103865   17.7197886 
H     2.9909685    0.4595548   19.2513797 
C     9.3971587   -2.6522463   16.6911876 
H     9.0948224   -2.2238666   17.6516597 
H    10.1509001   -1.9961008   16.2497707 
H     9.8786187   -3.6137721   16.8979077 
C     8.4811706   -3.6493732   13.9171595 
H     9.0364019   -4.5769277   14.0929358 
H     9.1332915   -2.9677626   13.3663279 
H     7.6305241   -3.8940770   13.2745520 
C     6.7884236   -4.1867399   16.3859367 
H     7.3168116   -5.1332992   16.5433197 
H     5.9060111   -4.3939695   15.7724333 
H     6.4406557   -3.8306428   17.3608107 