  280
DFT-opt
C       2.331932    1.892617   -0.360714
C       2.922437    0.693314    0.338901
C       3.697852    0.876803    1.494605
C       3.965873    2.283727    1.979831
C       5.344205    2.545606    2.362498
C       5.876004    3.871953    2.367272
C       7.260007    4.153278    2.070787
C       7.588672    5.253187    1.195674
C       4.571021   -0.259042    1.979097
C       6.303759    1.495612    2.508812
C       6.991618   -0.819191    2.366793
C       8.144870    3.104002    2.135498
C       8.672122    0.887603    2.135063
C       6.700006    6.347047    1.195852
C       5.919777    0.126131    2.362009
C       7.684668    1.823561    2.551018
C       8.354183   -0.447606    2.070267
C       2.950491    2.394925   -1.516440
C       2.581657    3.779124   -2.001256
C       3.709392    4.613506   -2.383803
C       3.612798    6.039340   -2.388704
C       4.737739    6.893337   -2.092886
C       9.117871    1.441393   -1.218946
C       4.229698    1.750295   -2.001188
C       5.029439    4.083515   -2.530408
C       6.653230    2.296182   -2.389494
C       5.990183    6.331965   -2.158417
C       7.426797    4.563135   -2.158608
C       8.791987    2.812627   -1.218678
C       5.277602    2.682782   -2.384055
C       6.130882    4.978511   -2.573787
C       7.719649    3.222228   -2.093810
C       9.184237    2.905742    1.148722
C       9.003526    3.634046   -0.055315
C       8.369592    4.920920    0.032466
C       7.902986    5.508187   -1.171918
C       9.689693   -0.632524    0.031315
C       9.536277   -1.366195   -1.173122
C       9.510716    1.532926    1.148362
C       9.676774    0.801954   -0.056164
C      -0.026592    3.003005   -0.361388
C       1.279019    2.716692    0.338666
C       1.617954    3.437116    1.494796
C       0.685099    4.525068    1.979016
C       1.339526    5.765670    2.361942
C       0.634325    7.008786    2.366931
C       1.277595    8.266169    2.071352
C       0.623194    9.209792    1.196544
C       3.050498    3.410299    1.979787
C       2.758924    5.859789    2.508838
C       4.997671    4.952797    2.367218
C       2.649611    8.302565    2.136805
C       4.711051    7.331325    2.136416
C      -0.786183    9.197621    1.196227
C       3.590092    4.705003    2.362510
C       3.363396    7.143899    2.551854
C       5.556301    6.249971    2.070893
C      -0.033429    3.799605   -1.517305
C      -1.345736    4.374651   -2.002286
C      -1.295099    5.776496   -2.385077
C      -2.469839    6.590429   -2.389992
C      -2.435053    8.002155   -2.093212
C       4.557336    8.026426   -1.217106
C       1.268578    4.397233   -2.001848
C      -0.057147    6.477674   -2.530946
C       2.352796    6.632553   -2.388604
C      -1.214984    8.631001   -2.157866
C       1.063403    8.650858   -2.157415
C       3.282325    8.626773   -1.216777
C       1.192659    5.798112   -2.384221
C      -0.069321    7.896937   -2.573199
C       2.293990    8.043497   -2.092034
C       3.453319    8.991575    1.150498
C       2.771668    9.304963   -0.053756
C       1.370397    9.612204    0.033406
C       0.620773    9.612644   -1.171250
C       6.534454    7.179958    0.032966
C       7.013133    6.603415   -1.171696
C       4.729871    8.390050    1.150311
C       5.405162    8.064414   -0.054085
C      -2.365366    1.852122   -0.361279
C      -1.327281    2.694454    0.338385
C      -1.679440    3.409307    1.494116
C      -3.110895    3.358057    1.979192
C      -3.672976    4.643368    2.362397
C      -5.084486    4.866470    2.367132
C      -5.666621    6.153179    2.071136
C      -6.811738    6.229653    1.195686
C      -0.766103    4.512871    1.978976
C      -2.862311    5.812202    2.509327
C      -0.758344    6.997148    2.367189
C      -4.840241    7.249102    2.136472
C      -2.796057    8.256348    2.136656
C      -7.680541    5.119924    1.195664
C      -1.441781    5.742185    2.362263
C      -3.489475    7.085452    2.552091
C      -1.423669    8.243196    2.071430
C      -2.992769    2.343548   -1.516972
C      -4.260529    1.676553   -2.001664
C      -5.324780    2.590273   -2.384681
C      -6.693634    2.179230   -2.389892
C      -7.776141    3.086182   -2.093505
C      -3.433801    8.567776   -1.217948
C      -2.648134    3.733920   -2.002020
C      -5.101223    3.995026   -2.531308
C      -3.719377    5.975392   -2.389935
C      -7.506983    4.431855   -2.158644
C      -6.101725    6.225758   -2.158771
C      -4.698160    7.945188   -1.217962
C      -3.790701    4.548116   -2.384820
C      -6.218739    4.870099   -2.574275
C      -4.859265    6.809029   -2.093436
C      -4.877508    8.306630    1.149677
C      -5.546520    7.968707   -0.054787
C      -6.660382    7.064787    0.032515
C      -7.128954    6.479318   -1.171908
C      -1.540057    9.586813    0.032774
C      -0.790278    9.600601   -1.171627
C      -3.611624    8.930401    1.149729
C      -2.935626    9.254826   -0.054699
C      -2.922558   -0.693678   -0.361085
C      -2.934208    0.642708    0.338925
C      -3.712209    0.812909    1.494911
C      -4.564577   -0.338657    1.979579
C      -5.919911    0.022729    2.362723
C      -6.974584   -0.941744    2.367451
C      -8.343402   -0.593949    2.070982
C      -9.117251   -1.441467    1.195532
C      -4.005477    2.215119    1.979550
C      -6.328164    1.385431    2.509292
C      -5.942891    3.769737    2.366994
C      -8.684916    0.735196    2.136342
C      -8.197407    2.961350    2.136371
C      -8.791874   -2.812753    1.195087
C      -5.387789    2.452845    2.362461
C      -7.714526    1.689152    2.551987
C      -7.331650    4.026298    2.070864
C      -3.697673   -0.876880   -1.517093
C      -3.965822   -2.283700   -2.002399
C      -5.344184   -2.545547   -2.385046
C      -5.876098   -3.871886   -2.389933
C      -7.260160   -4.153545   -2.093794
C      -8.840528    2.657677   -1.217773
C      -4.570805    0.258975   -2.001628
C      -6.303736   -1.495623   -2.531324
C      -6.991334    0.819065   -2.389936
C      -8.145021   -3.104400   -2.158811
C      -8.672160   -0.887804   -2.158555
C      -9.141979    1.281087   -1.217807
C      -5.919553   -0.126186   -2.384676
C      -7.684631   -1.823891   -2.573969
C      -8.353952    0.447325   -2.093578
C      -9.535017    1.365756    1.149887
C      -9.688629    0.632042   -0.054572
C      -9.676215   -0.802298    0.032607
C      -9.511140   -1.533419   -1.172047
C      -8.455278    4.773281    0.032575
C      -7.999346    5.368534   -1.171904
C      -9.233282    2.744208    1.149836
C      -9.066144    3.475369   -0.054393
C      -1.279249   -2.716824   -0.360986
C      -2.332076   -1.893097    0.338549
C      -2.950541   -2.395474    1.494274
C      -2.581623   -3.779586    1.979210
C      -3.709441   -4.613986    2.361906
C      -3.613045   -6.039794    2.366468
C      -4.738120   -6.893521    2.069987
C      -4.557478   -8.026461    1.194161
C      -4.229599   -1.750726    1.979424
C      -5.029527   -4.083992    2.508465
C      -6.653259   -2.296713    2.367168
C      -5.990586   -6.332089    2.135175
C      -7.427113   -4.563336    2.135425
C      -3.282299   -8.626669    1.193940
C      -5.277609   -2.683294    2.362300
C      -6.131318   -4.978747    2.550865
C      -7.719795   -3.222467    2.070462
C      -1.618274   -3.436972   -1.517188
C      -0.685215   -4.524707   -2.001815
C      -1.339543   -5.765286   -2.385056
C      -0.634078   -7.008369   -2.389909
C      -1.277735   -8.265511   -2.094280
C      -7.589196   -5.253503   -1.218822
C      -3.050681   -3.410277   -2.002372
C      -2.758923   -5.859579   -2.532116
C      -4.997766   -4.952677   -2.390248
C      -2.649730   -8.301952   -2.159881
C      -4.711309   -7.331074   -2.159700
C      -6.700364   -6.347149   -1.218993
C      -3.590191   -4.704886   -2.385489
C      -3.363703   -7.143498   -2.575392
C      -5.556635   -6.249814   -2.094137
C      -7.013473   -6.603640    1.148348
C      -6.534488   -7.180112   -0.056231
C      -5.405077   -8.064334    0.030907
C      -4.730123   -8.389826   -1.173665
C      -9.004127   -3.634391    0.031855
C      -9.184985   -2.906284   -1.172454
C      -7.903173   -5.508280    1.148574
C      -8.370144   -4.921073   -0.055687
C       1.327277   -2.694551   -0.360557
C       0.026410   -3.003068    0.339063
C       0.033407   -3.799706    1.494852
C       1.345962   -4.374714    1.979720
C       1.295371   -5.776607    2.362125
C       2.470210   -6.590570    2.366897
C       2.435577   -8.002227    2.069886
C       3.434383   -8.567788    1.194659
C      -1.268520   -4.397679    1.979375
C       0.057393   -6.477716    2.508251
C      -2.352855   -6.632811    2.366158
C       1.215407   -8.630794    2.134886
C      -1.063083   -8.650805    2.134726
C       4.698788   -7.945212    1.194867
C      -1.192619   -5.798404    2.361780
C       0.069714   -7.896910    2.550469
C      -2.293916   -8.043592    2.069422
C       1.679321   -3.408953   -1.516600
C       3.110870   -3.357835   -2.001743
C       3.672960   -4.643079   -2.384761
C       5.084472   -4.866415   -2.389942
C       5.666408   -6.153196   -2.093884
C      -0.623371   -9.208981   -1.219171
C       0.765953   -4.512360   -2.001620
C       2.862351   -5.811843   -2.531227
C       0.758527   -6.996571   -2.389722
C       4.840285   -7.249234   -2.158969
C       2.796278   -8.256166   -2.159245
C       0.786008   -9.196867   -1.219104
C       1.441834   -5.741692   -2.384438
C       3.489556   -7.085180   -2.574175
C       1.423911   -8.242542   -2.094083
C       0.790306   -9.600134    1.148399
C       1.540070   -9.586277   -0.055897
C       2.935877   -9.254960    0.031659
C       3.611979   -8.931015   -1.172877
C      -2.771868   -9.304231    0.030627
C      -3.453475   -8.990969   -1.173784
C      -0.620810   -9.612408    1.148221
C      -1.370650   -9.611504   -0.056196
C       2.934339   -0.643006   -0.361158
C       2.365500   -1.852446    0.339120
C       2.993027   -2.343825    1.494791
C       4.260824   -1.676683    1.979279
C       5.325240   -2.590377    2.362319
C       6.694081   -2.179459    2.366982
C       7.776636   -3.086353    2.070437
C       8.841277   -2.657974    1.194742
C       2.648482   -3.734124    1.980007
C       5.101734   -3.995133    2.509295
C       3.719827   -5.975494    2.367590
C       7.507497   -4.432065    2.135341
C       6.102287   -6.225809    2.135791
C       9.142613   -1.281344    1.194708
C       3.791138   -4.548206    2.362969
C       6.219377   -4.870255    2.551547
C       4.859762   -6.809164    2.070743
C       3.712656   -0.813145   -1.516945
C       4.565107    0.338357   -2.001433
C       5.920386   -0.022987   -2.384404
C       6.975046    0.941245   -2.389597
C       8.344097    0.593674   -2.094196
C       6.811615   -6.229468   -1.218668
C       4.005686   -2.215204   -2.001860
C       6.328608   -1.385711   -2.531221
C       5.943133   -3.769848   -2.389943
C       8.685746   -0.735605   -2.159297
C       8.198178   -2.961383   -2.159161
C       7.680610   -5.119888   -1.218783
C       5.388058   -2.452987   -2.384895
C       7.715021   -1.689300   -2.574333
C       7.332026   -4.026266   -2.094004
C       7.999680   -5.368658    1.148406
C       8.455676   -4.773422   -0.056027
C       9.066835   -3.475640    0.031311
C       9.234417   -2.744674   -1.173010
C       5.546985   -7.969048    0.031670
C       4.877965   -8.307337   -1.172758
C       7.129475   -6.479613    1.148735
C       6.660559   -7.064778   -0.055658
