49
spec-1 SCF Done: -2951.94742957
 Ti  -3.144169  -0.046794   0.067453
 Si  -0.003411  -0.580813   0.481084
 Si   2.064187  -2.100650  -1.110643
 Si   2.483523  -1.608365   1.822077
 Si   1.483688   2.058519  -0.189729
 Si   3.962533   1.029052   1.156405
 Si   3.528710   0.522264  -1.778289
 O   -1.573060  -0.836783   0.714034
 O   0.580901  -1.425452  -0.826484
 O   2.753408  -2.373255   0.373806
 O   0.933961  -1.031189   1.771579
 O   0.259650   1.033242   0.196545
 O   2.637537   2.016920   1.003432
 O   3.535703  -0.343021   1.963631
 O   2.228186   1.535856  -1.579993
 O   2.993611  -1.027115  -1.955714
 O   4.427821   0.637833  -0.388274
 N   -4.507457  -1.301649  -0.228073
 N   -3.797297   1.248453   1.254614
 N   -2.778451   0.832884  -1.545274
 C   -5.337926  -1.518930  -1.379923
 C   -5.121940   1.426855   1.782973
 C   -4.717682  -2.234805   0.851013
 C   -2.823457   2.183959   1.764479
 C   -2.885375   2.224272  -1.886830
 C   -2.113714   0.028767  -2.543438
 H   4.320409   0.902077  -2.955688
 H   5.045931   1.706178   1.880561
 H   1.952306  -3.346783  -1.880506
 H   2.677912  -2.526684   2.951424
 H   0.947854   3.416848  -0.357090
 H   -5.189865  -2.528871  -1.812589
 H   -6.413806  -1.428093  -1.129202
 H   -5.109781  -0.775031  -2.156898
 H   -5.752220  -2.182296   1.245136
 H   -4.529176  -3.280784   0.538683
 H   -4.036323  -2.022859   1.694031
 H   -5.523874   2.430444   1.539096
 H   -5.805111   0.677278   1.358497
 H   -5.142468   1.328546   2.886892
 H   -3.102239   3.230452   1.528787
 H   -2.714766   2.107410   2.864156
 H   -1.828444   2.004324   1.322955
 H   -3.457161   2.369050  -2.824765
 H   -3.402238   2.774234  -1.087929
 H   -1.889163   2.686877  -2.038071
 H   -2.656323   0.047273  -3.509092
 H   -1.076969   0.371583  -2.728042
 H   -2.050753  -1.026590  -2.225996

59
spec-2 SCF Done: -3086.86209517
 Ti  -2.802722   0.082645   0.096827
 Si   0.360225   0.547135   0.477612
 Si   2.853973   2.153191   1.046151
 Si   2.160118   1.454892  -1.782870
 Si   2.061381  -2.045127   0.692015
 Si   3.819749  -1.131177  -1.571864
 Si   4.531684  -0.435161   1.265780
 O   -1.181240   0.805152   0.799477
 O   1.377480   1.501397   1.385266
 O   2.939800   2.323969  -0.604527
 O   0.776240   0.860862  -1.109282
 O   0.776627  -1.033467   0.779349
 O   2.648665  -2.072160  -0.864864
 O   3.120582   0.194691  -2.257223
 O   3.298384  -1.478075   1.644071
 O   4.046480   1.115902   1.533409
 O   4.837500  -0.650470  -0.352317
 N   -3.662736   1.778386  -0.108963
 N   -4.874052  -0.755172  -0.834319
 N   -2.023498  -0.860418  -1.369871
 N   -3.262088  -0.857333   1.676619
 C   -4.219004   2.390781  -1.278652
 C   -1.924671  -0.110464  -2.594475
 C   -3.431581   2.724375   0.955288
 C   -1.385887  -2.143843  -1.449302
 C   -2.311056  -1.807905   2.187207
 C   -4.168155  -0.368211   2.678868
 H   5.728471  -0.718515   2.069374
 H   4.549071  -1.882830  -2.602519
 H   3.044712   3.445706   1.718441
 H   1.872282   2.294499  -2.955086
 H   1.654892  -3.393657   1.114853
 H   -5.181283   2.901469  -1.064331
 H   -3.545874   3.157839  -1.716804
 H   -4.418386   1.651997  -2.071555
 H   -2.735525   3.531967   0.650586
 H   -4.378094   3.200771   1.283071
 H   -2.980604   2.235384   1.831313
 H   -2.488737  -0.584731  -3.427060
 H   -2.313205   0.914177  -2.470810
 H   -0.872967  -0.000509  -2.919441
 H   -1.822742  -2.773407  -2.254000
 H   -0.302526  -2.056557  -1.663460
 H   -1.494833  -2.700792  -0.507095
 H   -2.795622  -2.759228   2.485688
 H   -1.540686  -2.047166   1.438377
 H   -1.771341  -1.411316   3.070789
 H   -4.844521  -1.164867   3.051827
 H   -3.627634   0.033262   3.561008
 H   -4.797674   0.440551   2.279406
 C   -6.091874  -0.273998  -0.197404
 H   -4.845363  -0.403344  -1.790927
 C   -4.831512  -2.210635  -0.884354
 H   -5.761797  -2.647826  -1.292721
 H   -3.982958  -2.532665  -1.498629
 H   -4.675378  -2.590878   0.136437
 H   -7.004151  -0.568519  -0.749226
 H   -6.157129  -0.701193   0.812488
 H   -6.055422   0.818416  -0.099919

59
spec-2-3 SCF Done: -3086.82107702
 Ti   2.855104   0.136555  -0.025386
 Si  -0.295163   0.417940  -0.521954
 Si  -1.786835   0.723849   2.093073
 Si  -1.644052  -1.969249   0.773235
 Si  -2.944914   1.006987  -2.030652
 Si  -4.262058  -1.369331  -0.746856
 Si  -4.403804   1.325790   0.583231
 O   1.224510   0.658887  -0.943400
 O   -0.739431   1.164832   0.896662
 O   -1.886101  -0.936378   2.046223
 O   -0.586609  -1.221947  -0.262611
 O   -1.341384   0.913534  -1.700011
 O   -3.602785  -0.520407  -2.008152
 O   -3.076226  -2.241476   0.002383
 O   -3.716715   1.855988  -0.829101
 O   -3.279915   1.359751   1.790293
 O   -4.865827  -0.246914   0.314783
 N   3.423769   2.179551  -0.190179
 N   2.283273  -1.815559  -1.013851
 N   2.303306  -0.516583   1.608641
 N   4.688202  -0.392312  -0.190645
 C   4.737404   2.652204   0.169242
 C   2.550692   0.818809   2.043869
 C   2.622315   3.229128  -0.770163
 C   1.724470  -1.492437   2.472261
 C   5.426957  -0.076908  -1.382212
 C   5.469310  -1.104394   0.782441
 H   -5.552286   2.157841   0.964607
 H   -5.313103  -2.284570  -1.210554
 H   -1.324453   1.180120   3.410898
 H   -1.095962  -3.256013   1.228879
 H   -3.149244   1.643276  -3.338535
 H   5.348912   2.898910  -0.721662
 H   4.696569   3.572322   0.790565
 H   5.282154   1.884496   0.738372
 H   2.497468   4.093070  -0.082653
 H   3.089034   3.624911  -1.694746
 H   1.629937   2.850580  -1.039935
 H   3.370526   0.928800   2.781002
 H   2.938047   1.675863   1.025358
 H   1.646327   1.364647   2.375314
 H   2.387674  -1.728182   3.328017
 H   0.760675  -1.149039   2.894463
 H   1.530347  -2.431571   1.930960
 H   5.743650  -0.986525  -1.935764
 H   4.823216   0.543669  -2.065796
 H   6.349485   0.496058  -1.158768
 H   6.349605  -0.510997   1.106810
 H   4.864668  -1.324873   1.673741
 H   5.868298  -2.064681   0.391654
 C   3.021627  -2.987257  -0.561979
 H   1.302063  -1.893902  -0.727854
 C   2.319743  -1.684248  -2.469271
 H   1.942289  -2.591426  -2.974117
 H   1.714324  -0.820980  -2.773373
 H   3.357630  -1.518843  -2.795087
 H   2.597107  -3.923889  -0.967067
 H   4.065924  -2.903215  -0.890591
 H   3.021300  -3.035871   0.533835

59
spec-3 SCF Done: -3086.85226042
 Ti   2.919546   0.166274   0.153469
 Si  -0.249116   0.421136  -0.412979
 Si  -1.866387   0.579190   2.145165
 Si  -1.626615  -2.037512   0.690493
 Si  -2.818557   1.072846  -2.012341
 Si  -4.179633  -1.371496  -0.920206
 Si  -4.403355   1.245318   0.547562
 O   1.284901   0.732803  -0.717252
 O   -0.793349   1.100750   1.004114
 O   -1.941729  -1.075010   2.002756
 O   -0.527332  -1.227973  -0.250543
 O   -1.225779   0.963562  -1.633499
 O   -3.475705  -0.451196  -2.106583
 O   -3.019026  -2.268809  -0.165152
 O   -3.634800   1.850477  -0.791891
 O   -3.356109   1.217402   1.821314
 O   -4.844684  -0.309522   0.167195
 N   3.247076   2.439565   0.120422
 N   2.420375  -1.766802  -0.996946
 N   2.527741  -0.874253   1.650606
 N   4.787034  -0.079078  -0.316652
 C   3.347341   2.933028  -1.248420
 C   2.843430   0.353577   2.227899
 C   2.292353   3.223791   0.896214
 C   1.760212  -1.902355   2.270227
 C   5.339273   0.089057  -1.629058
 C   5.736188  -0.653917   0.599377
 H   -5.575532   2.056795   0.901367
 H   -5.199387  -2.268890  -1.479098
 H   -1.458948   0.973060   3.500371
 H   -1.101619  -3.348004   1.099560
 H   -2.975901   1.787004  -3.286780
 H   2.401447   2.721095  -1.767819
 H   3.539854   4.021002  -1.288283
 H   4.160310   2.419544  -1.775594
 H   2.479822   4.309261   0.800597
 H   1.275154   3.006468   0.542078
 H   2.349203   2.936439   1.951696
 H   3.761457   0.424454   2.846553
 H   4.162354   2.484196   0.566886
 H   2.002616   0.923791   2.674491
 H   2.308846  -2.378836   3.106450
 H   0.810907  -1.515612   2.694261
 H   1.500777  -2.703068   1.556864
 H   5.728809  -0.864314  -2.050730
 H   4.586047   0.463092  -2.342922
 H   6.190243   0.804289  -1.650593
 H   6.630063  -0.007892   0.730120
 H   5.283185  -0.802895   1.589507
 H   6.111203  -1.641413   0.251722
 C   3.331683  -2.861258  -0.691260
 H   1.500576  -1.957214  -0.591798
 C   2.239952  -1.596291  -2.434360
 H   1.852992  -2.512189  -2.917644
 H   1.544957  -0.768700  -2.623539
 H   3.205749  -1.352501  -2.900804
 H   2.972758  -3.828614  -1.089830
 H   4.313560  -2.644556  -1.134334
 H   3.470506  -2.936263   0.393805

58
spec-4 SCF Done: -3069.59894507
 Ti  -2.907891   0.317869   0.060442
 Si   0.290236   0.092551  -0.506734
 Si   1.956156  -2.133027   0.683857
 Si   1.721237   0.492809   2.124020
 Si   2.761555   1.131906  -1.991372
 Si   4.204366   1.537608   0.623970
 Si   4.432288  -1.090582  -0.817234
 O   -1.278516   0.155049  -0.847691
 O   0.850640  -1.460718  -0.347603
 O   2.033088  -1.132032   2.006810
 O   0.628331   0.854815   0.935565
 O   1.170349   0.842474  -1.689495
 O   3.410782   2.025137  -0.749975
 O   3.114119   1.337382   1.845003
 O   3.599516  -0.300881  -2.015986
 O   3.430152  -2.160420  -0.062816
 O   4.904502   0.076919   0.264576
 N   -3.184147   2.393157  -0.709725
 N   -3.064584   1.073099   1.772373
 N   -4.504759  -0.475887  -0.572458
 C   -2.659615  -0.250070   2.019764
 C   -2.595982   2.181316   2.545341
 C   -4.487321  -1.178808  -1.830249
 C   -5.780911  -0.494410   0.089552
 H   5.592866  -1.808731  -1.360050
 H   5.214719   2.523241   1.030828
 H   1.579451  -3.498174   1.069909
 H   1.205761   0.841153   3.454676
 H   2.890376   1.841931  -3.271500
 H   -3.370189  -0.931795   2.519405
 H   -1.619945  -0.386924   2.382049
 H   -3.079485   2.219207   3.539774
 H   -1.500877   2.139391   2.716713
 H   -2.820275   3.142775   2.048846
 H   -5.194045  -0.736720  -2.562637
 H   -3.479889  -1.161340  -2.278873
 H   -4.762535  -2.245140  -1.709726
 H   -6.571089  -0.000289  -0.513794
 H   -6.127769  -1.530150   0.280196
 H   -5.716014   0.023429   1.058065
 C   -4.520858   2.899704  -0.401880
 H   -2.496224   2.955790  -0.207438
 C   -2.880799   2.442966  -2.140273
 H   -3.025667   3.454637  -2.558891
 H   -1.847740   2.112846  -2.308022
 H   -3.548789   1.747969  -2.671554
 H   -4.654317   3.943934  -0.736823
 H   -5.263532   2.266977  -0.907819
 H   -4.700506   2.827480   0.678298
 C   -1.691201  -3.528596  -1.128297
 C   -2.173928  -3.200913   0.072498
 H   -2.226678  -4.218191  -1.790484
 H   -0.746281  -3.109412  -1.482413
 C   -3.460640  -3.674590   0.659692
 H   -1.599154  -2.497407   0.688178
 H   -4.119402  -2.811827   0.853683
 H   -3.984299  -4.376644  -0.006597
 H   -3.298353  -4.172845   1.629862

58
spec-5-6 SCF Done: -3069.61164238
 Ti   2.967895  -0.264924  -0.034306
 Si  -0.285982  -0.691072  -0.017896
 Si  -2.714381  -2.281007   0.799487
 Si  -2.456951  -1.284104  -2.025023
 Si  -1.766886   1.909771   0.764159
 Si  -3.924514   1.308557  -1.246511
 Si  -4.182281   0.309352   1.583329
 O   1.280348  -1.048531   0.006890
 O   -1.173695  -1.699634   0.954967
 O   -3.071538  -2.246863  -0.821485
 O   -0.944754  -0.822277  -1.536860
 O   -0.523043   0.863859   0.509784
 O   -2.609251   2.126621  -0.650208
 O   -3.410122   0.055299  -2.186704
 O   -2.836423   1.244439   1.846418
 O   -3.757776  -1.283943   1.604128
 O   -4.737077   0.711189   0.071351
 N   3.198465  -0.200853   2.026027
 N   4.192154  -1.547573  -0.612749
 C   4.098791  -2.856311  -0.013352
 C   5.126515  -1.458938  -1.701957
 H   -5.206589   0.553898   2.607089
 H   -4.783435   2.194320  -2.043270
 H   -2.835294  -3.640879   1.341146
 H   -2.411950  -2.000139  -3.306878
 H   -1.234728   3.184449   1.264736
 H   5.055305  -3.159703   0.454905
 H   3.322838  -2.875716   0.768384
 H   3.830107  -3.626147  -0.762491
 H   6.156057  -1.693463  -1.367510
 H   4.876745  -2.168965  -2.515137
 H   5.127705  -0.443925  -2.123252
 C   4.270730  -0.879968   2.707244
 H   3.694358   0.841806   1.383759
 C   2.034943   0.060794   2.837889
 H   2.305062   0.569272   3.784575
 H   1.325980   0.711923   2.304066
 H   1.489374  -0.867479   3.093852
 H   4.561432  -0.356232   3.640186
 H   4.004554  -1.918506   2.984388
 H   5.157931  -0.930491   2.056545
 C   3.164600   2.279621  -1.618835
 H   4.042964   2.364714  -2.295321
 C   4.300284   1.714522   0.483434
 C   2.171504   0.353260  -2.704531
 H   2.852942   0.451089  -3.572975
 H   1.221350   0.859633  -2.962613
 H   1.944207  -0.716713  -2.579099
 N   2.765201   0.900696  -1.509982
 H   2.360395   2.887748  -2.081622
 C   2.273093   3.214713   0.547479
 H   1.773524   4.080588   0.085034
 H   2.521413   3.484556   1.586241
 H   1.540096   2.391341   0.576930
 C   3.520297   2.809047  -0.235335
 H   4.150450   3.708481  -0.365783
 H   5.138958   1.337440  -0.129880
 H   4.769849   2.116861   1.401548

58
spec-5 SCF Done: -3069.64246894
 Ti   2.957434  -0.064224  -0.066668
 Si  -0.241478  -0.160964  -0.683446
 Si  -2.658462  -1.328032  -2.048116
 Si  -2.416040   1.651089  -1.746154
 Si  -1.748488  -0.307864   2.018260
 Si  -3.892400   1.516957   0.942911
 Si  -4.159012  -1.468805   0.657130
 O   1.329683  -0.265116  -0.978090
 O   -1.110589  -1.345943  -1.459820
 O   -3.014887   0.251704  -2.408664
 O   -0.923647   1.276930  -1.138866
 O   -0.493982  -0.369427   0.953063
 O   -2.562748   1.125829   1.858959
 O   -3.397418   2.126839  -0.505122
 O   -2.832633  -1.511573   1.656928
 O   -3.694970  -1.859154  -0.875434
 O   -4.711803   0.095456   0.689542
 N   2.233674  -1.772604   1.307964
 N   4.371712  -1.150799  -0.703824
 C   4.270610  -1.997381  -1.859571
 C   5.703250  -1.002808  -0.186338
 H   -5.192662  -2.407996   1.111064
 H   -4.738559   2.502058   1.628250
 H   -2.790156  -2.187669  -3.231617
 H   -2.345279   2.724381  -2.745453
 H   -1.216796  -0.474542   3.379424
 H   4.590505  -3.039278  -1.648520
 H   3.231620  -2.035807  -2.224785
 H   4.903267  -1.633128  -2.695779
 H   6.128719  -1.967110   0.160477
 H   6.399499  -0.592806  -0.945965
 H   5.713315  -0.310027   0.671401
 C   3.166133  -2.125849   2.372361
 H   1.388768  -1.360075   1.709390
 C   1.847266  -2.951401   0.535500
 H   1.410414  -3.737716   1.177339
 H   1.118514  -2.679653  -0.238032
 H   2.737128  -3.362473   0.038679
 H   2.781241  -2.945638   3.006022
 H   4.115116  -2.453600   1.922218
 H   3.367621  -1.254151   3.006226
 C   3.691279   2.778581   0.301621
 H   4.732496   2.957375   0.653709
 C   2.964303   0.996588   1.792435
 C   4.352103   1.845042  -1.824080
 H   5.413275   2.131986  -1.666081
 H   3.887084   2.649972  -2.428273
 H   4.344633   0.930468  -2.437288
 N   3.656172   1.641787  -0.583393
 H   3.385148   3.709745  -0.220649
 C   1.322729   2.821214   1.164654
 H   1.186975   3.907373   1.041696
 H   0.641455   2.487059   1.963118
 H   0.998318   2.344872   0.226872
 C   2.775870   2.481107   1.485772
 H   3.084603   3.106237   2.345896
 H   3.971012   0.820646   2.224321
 H   2.223281   0.645471   2.535510

58
spec-6 SCF Done: -3069.66785094
 Ti   3.027492  -0.437596   0.213072
 Si  -0.190399  -0.482932   0.666991
 Si  -2.495509  -2.410440   0.770928
 Si  -1.680452  -1.205475  -1.858889
 Si  -2.163327   1.868711   1.118206
 Si  -3.629410   1.139884  -1.404660
 Si  -4.459055  -0.065963   1.226495
 O   1.370803  -0.617077   1.036466
 O   -1.119975  -1.682149   1.333370
 O   -2.440076  -2.315257  -0.887306
 O   -0.410274  -0.609764  -0.979982
 O   -0.789113   0.970700   1.161593
 O   -2.638941   2.077390  -0.460162
 O   -2.722009   0.024175  -2.213687
 O   -3.387768   1.028891   1.862603
 O   -3.817407  -1.582990   1.313260
 O   -4.658515   0.353658  -0.367204
 N   4.289257   0.301279   1.383421
 N   3.557370  -2.150342  -0.380037
 C   2.574077  -3.018496  -0.975972
 C   4.862473  -2.744967  -0.282682
 H   -5.738131  -0.037131   1.947562
 H   -4.370402   1.957871  -2.373511
 H   -2.581812  -3.807027   1.216712
 H   -1.216495  -1.822916  -3.109044
 H   -1.933418   3.162107   1.774837
 H   2.452509  -3.955848  -0.397581
 H   1.585091  -2.534224  -1.018203
 H   2.845237  -3.300981  -2.013539
 H   4.844626  -3.675432   0.319568
 H   5.269995  -3.009081  -1.279461
 H   5.573023  -2.057683   0.198783
 C   5.614718   0.622105   0.925023
 C   4.043057   0.598370   2.771154
 H   4.186592   1.675425   2.987388
 H   3.009731   0.337049   3.044404
 H   4.724209   0.032867   3.436546
 H   5.856105   1.691341   1.086763
 H   6.389231   0.027052   1.448895
 H   5.716033   0.421704  -0.155194
 C   3.236043   2.133629  -1.277995
 H   4.144522   2.296783  -0.672066
 C   1.987929   2.989863   0.758985
 C   2.478647   0.213688  -2.569020
 H   3.269244   0.343502  -3.334419
 H   1.566822   0.713748  -2.940508
 H   2.250807  -0.860625  -2.516959
 N   2.900174   0.719245  -1.282000
 H   3.503009   2.433678  -2.309777
 C   0.820418   2.923693  -1.472626
 H   0.920713   3.087062  -2.557516
 H   0.070037   3.636784  -1.097178
 H   0.416419   1.912198  -1.318169
 C   2.153185   3.094131  -0.753224
 H   2.535111   4.108952  -0.973901
 H   1.264920   3.733640   1.129301
 H   1.607034   2.001993   1.059126
 H   2.943878   3.157323   1.279393

68
spec-7 SCF Done: -3204.58859198
 Ti  -2.640521  -0.513455  -0.296252
 Si   0.583713  -0.725937  -0.604432
 Si   3.232106  -1.962574  -1.343683
 Si   2.465796  -1.718310   1.552488
 Si   1.973189   2.055168  -0.451042
 Si   3.821963   1.048287   1.693541
 Si   4.599819   0.802526  -1.205660
 O   -0.936325  -1.101607  -0.916862
 O   1.684428  -1.446093  -1.611483
 O   3.331478  -2.321932   0.276291
 O   1.000689  -1.230665   0.943881
 O   0.818355   0.909646  -0.666091
 O   2.562279   1.950195   1.100990
 O   3.252071  -0.418576   2.194589
 O   3.255646   1.740377  -1.457449
 O   4.292079  -0.744742  -1.687374
 O   4.874749   0.820909   0.431926
 N   -3.073369   0.324823  -1.977431
 N   -4.296774  -1.453489  -0.169252
 C   -4.560494  -2.460203  -1.160255
 C   -5.413188  -1.177476   0.687347
 H   5.758142   1.320963  -1.944436
 H   4.477047   1.723157   2.821405
 H   3.558091  -3.135466  -2.164687
 H   2.278397  -2.733751   2.599106
 H   1.410007   3.386655  -0.709022
 H   -5.393618  -2.173184  -1.835028
 H   -3.675311  -2.626220  -1.797822
 H   -4.833014  -3.436458  -0.708221
 H   -6.293195  -0.803089   0.120809
 H   -5.757415  -2.081535   1.232847
 H   -5.151302  -0.416561   1.437299
 C   -4.406373   0.626608  -2.425535
 C   -2.104008   0.755360  -2.953983
 H   -2.215993   1.831672  -3.197465
 H   -1.078988   0.605187  -2.598071
 H   -2.218074   0.201903  -3.908806
 H   -4.566607   1.721496  -2.531259
 H   -4.619515   0.184154  -3.420873
 H   -5.160162   0.249459  -1.721194
 C   -3.629907   1.939531   0.917396
 H   -4.375161   1.635113   0.164079
 C   -2.323073   3.470194  -0.634297
 C   -1.548911   1.138176   1.908932
 H   -1.949082   1.372829   2.915994
 H   -0.877452   1.967913   1.625807
 H   -0.899976   0.256274   2.004702
 N   -2.603605   0.919583   0.953030
 H   -4.171771   1.947604   1.888781
 C   -2.645464   4.176556   1.772279
 H   -3.258488   4.051097   2.679135
 H   -2.616813   5.252711   1.538249
 H   -1.617655   3.874554   2.019475
 C   -3.220936   3.392898   0.592422
 H   -4.177131   3.887621   0.337631
 H   -2.074102   4.514897  -0.877882
 H   -1.381813   2.921042  -0.476572
 H   -2.810731   3.018152  -1.508226
 N   -1.909900  -2.033240   1.460271
 C   -1.846396  -3.385422   0.923448
 H   -0.950958  -1.737196   1.652336
 C   -2.695269  -1.970918   2.681610
 H   -2.287308  -2.616408   3.482681
 H   -2.745924  -0.937019   3.046591
 H   -3.720759  -2.300551   2.467167
 H   -1.439662  -4.112047   1.652116
 H   -2.858271  -3.711237   0.642541
 H   -1.220125  -3.391623   0.021535

68
spec-7-8 SCF Done: -3204.56562232
 Ti   2.764892  -0.746218   0.163134
 Si  -0.670914  -0.423175   0.115885
 Si  -2.334713   0.799000  -2.091229
 Si  -2.255928   2.097515   0.615002
 Si  -3.117132  -2.094697   0.985032
 Si  -4.695473   0.416669   1.489808
 Si  -4.768232  -0.877761  -1.222587
 O   0.898960  -0.714997   0.197120
 O   -1.175491  -0.192544  -1.453897
 O   -2.521981   2.055722  -1.022959
 O   -1.086861   0.969340   0.932927
 O   -1.548508  -1.668986   0.750044
 O   -3.869447  -0.952523   1.928956
 O   -3.646177   1.686609   1.404407
 O   -3.919802  -2.087411  -0.469994
 O   -3.757347  -0.030203  -2.213807
 O   -5.321188   0.122989  -0.019285
 N   2.629214   0.797507  -1.331816
 N   4.765618  -0.105707  -0.452784
 N   3.070484  -0.378878   1.985513
 N   3.017888  -2.523171  -0.403095
 C   1.930879   2.021546  -0.999848
 C   2.149372   0.400609   2.777609
 C   2.205396   0.236917  -2.598743
 C   4.131402  -0.949714   2.770550
 C   4.079384  -3.398010   0.013420
 C   2.067381  -3.170064  -1.274744
 H   -5.880640  -1.419552  -2.014157
 H   -5.759174   0.728735   2.453343
 H   -1.946731   1.290494  -3.420565
 H   -1.836061   3.437109   1.047567
 H   -3.180871  -3.420521   1.614001
 C   2.643587   2.853407   0.066688
 H   1.816534   2.645923  -1.910325
 H   0.901003   1.795185  -0.660888
 H   1.128392  -0.013181  -2.600332
 H   2.389686   0.939051  -3.435011
 H   2.764165  -0.686628  -2.820004
 H   2.663470   1.247591   3.273945
 H   1.337550   0.812256   2.163331
 H   1.683424  -0.214966   3.572130
 H   4.723899  -0.168207   3.285860
 H   3.738799  -1.634315   3.547787
 H   4.828044  -1.522705   2.142504
 H   4.635934  -3.805772  -0.853495
 H   4.806722  -2.868778   0.645224
 H   3.693920  -4.259672   0.593050
 H   2.552504  -3.525117  -2.206131
 H   1.604973  -4.049802  -0.785835
 H   1.255776  -2.485689  -1.555248
 C   5.529396  -0.864059  -1.420728
 H   3.866979   0.628905  -1.065972
 C   5.641048   0.647314   0.417302
 H   6.317840   1.313285  -0.154660
 H   5.059086   1.272907   1.108957
 H   6.287653  -0.010843   1.029979
 H   6.156957  -0.208345  -2.057546
 H   6.214235  -1.587557  -0.936849
 H   4.861448  -1.438251  -2.078617
 C   1.683857   3.852605   0.699973
 H   2.973717   2.157194   0.859978
 C   3.876220   3.545175  -0.505011
 H   4.465996   4.038079   0.283343
 H   4.535565   2.834170  -1.024203
 H   3.578796   4.317473  -1.233981
 H   2.191538   4.471988   1.455419
 H   1.265648   4.533440  -0.060723
 H   0.841866   3.340615   1.190797

68
spec-8 SCF Done: -3204.58755067
 Ti   3.081093  -0.951447   0.142530
 Si  -0.226506  -1.293058   0.176639
 Si  -2.707950  -2.955134   0.482669
 Si  -2.196627  -1.500180  -2.097184
 Si  -1.767970   1.189276   1.236840
 Si  -3.728476   0.956670  -1.035934
 Si  -4.245369  -0.489985   1.548613
 O   1.346421  -1.612809   0.264696
 O   -1.167935  -2.475727   0.855397
 O   -2.922012  -2.638057  -1.133750
 O   -0.730605  -1.160379  -1.405045
 O   -0.545826   0.132680   0.940785
 O   -2.486520   1.654128  -0.187763
 O   -3.112558  -0.126819  -2.118468
 O   -2.954270   0.392640   2.092654
 O   -3.793896  -2.064754   1.349573
 O   -4.661656   0.149219   0.072648
 N   3.615485   0.053136   1.631581
 N   4.321533  -2.343883  -0.035879
 C   4.125104  -3.459531   0.857417
 C   5.421943  -2.494887  -0.946530
 H   -5.372011  -0.425446   2.488896
 H   -4.511528   1.969036  -1.756916
 H   -2.906774  -4.380911   0.773795
 H   -2.036914  -1.993686  -3.471922
 H   -1.284425   2.339830   2.003632
 H   5.004222  -3.619684   1.512758
 H   3.252638  -3.292084   1.512239
 H   3.940247  -4.402469   0.306454
 H   6.383884  -2.609456  -0.407756
 H   5.303645  -3.387695  -1.592502
 H   5.503758  -1.612072  -1.597054
 C   4.808467  -0.052403   2.426992
 C   2.684565   1.056966   2.090636
 H   3.133814   2.069280   2.069055
 H   1.777757   1.088873   1.463524
 H   2.349024   0.863006   3.128099
 H   5.379942   0.897260   2.429685
 H   4.577597  -0.293792   3.483692
 H   5.462627  -0.841422   2.029282
 C   1.519295   3.873673  -0.755276
 H   2.552298   3.752098  -0.386100
 C   0.964738   4.503215   1.620347
 C   0.110253   2.307217  -2.001459
 H   0.676542   2.485315  -2.942483
 H   -0.788833   2.939380  -2.034976
 H   -0.232283   1.263326  -1.999670
 N   0.881794   2.568428  -0.807198
 H   1.610381   4.305627  -1.774360
 C   -0.646969   5.089018  -0.225603
 H   -0.753349   5.407444  -1.275122
 H   -1.119233   5.857204   0.406668
 H   -1.213603   4.153574  -0.098403
 C   0.816434   4.891091   0.153938
 H   1.342111   5.852339   0.000075
 H   0.439001   5.209035   2.282353
 H   0.546660   3.500045   1.791100
 H   2.023535   4.481080   1.925026
 N   3.315208   0.160707  -1.359647
 C   2.789110  -0.359788  -2.601555
 H   1.573610   1.832131  -0.696992
 C   4.108251   1.350574  -1.516887
 H   3.545835   2.155199  -2.030189
 H   4.430078   1.726818  -0.535045
 H   5.016911   1.158034  -2.122451
 H   2.120132   0.367505  -3.099152
 H   3.598399  -0.615615  -3.314117
 H   2.196403  -1.274068  -2.429706



