96
lattice vectors: 9.163831 0.0 0.0 0.0 9.163831 0.0 0.0 0.0 9.163831 Energy/monomer =  -0.190959  +-  0.00148061  eV
O 4.714724 3.794822 7.227688
O 5.894676 4.770402 3.542073
O 5.666188 0.612496 8.714184
O 5.026691 6.274405 8.828260
O 3.297651 7.994921 7.560544
O 4.496765 8.225602 3.243301
O 4.014890 5.744731 5.563480
O 1.079311 6.710587 7.139180
O 9.089848 2.498606 2.806837
O 6.285261 1.842312 6.286177
O 1.919755 3.488047 4.981780
O 3.122451 5.398157 1.826458
O 5.918245 3.795972 0.757720
O 8.047289 1.995078 9.008911
O 0.009837 2.234008 6.170529
O 3.827995 2.751079 3.193511
O 7.470885 4.330890 5.629196
O 6.683945 6.825986 1.966956
O 8.162331 7.135795 5.146089
O 5.915112 7.910117 6.287469
O 0.286200 0.160794 4.320814
O 8.609000 8.720642 1.588505
O 2.058608 7.757951 0.857307
O 3.329270 1.111310 1.069920
O 2.897618 0.379327 5.028460
O 2.028507 7.105495 4.037806
O 8.003827 5.150162 8.220378
O 2.583109 2.046129 7.618021
O 6.386365 1.542067 3.182596
O 0.014544 5.232013 3.043986
O 8.068713 8.207080 8.095860
O 1.259448 3.966680 9.125192
H 1.651000 1.904133 7.297683
H 7.489300 2.584646 0.373518
H 5.025503 0.867717 0.297158
H 3.184744 4.680107 2.445076
H 2.330882 6.942920 1.234863
H 4.807957 8.807140 2.516223
H 7.985039 6.117336 8.217075
H 2.905626 8.443855 8.342717
H 6.511206 4.540879 4.235224
H 3.179374 6.079763 5.367636
H 1.559462 2.958662 5.703067
H 6.633376 7.629552 5.628650
H 6.828553 4.238397 0.699934
H 6.237931 0.963391 5.973284
H 5.216592 7.232110 6.300030
H 5.658115 3.747455 1.690021
H 3.447445 2.264113 3.993541
H 0.092429 4.250129 3.121253
H 4.528862 6.986506 8.257740
H 2.576832 7.443634 7.377702
H 1.253327 0.067623 4.493787
H 8.132418 2.516618 2.655838
H 0.210942 5.384717 2.093258
H 2.913229 0.250497 1.189487
H 6.185676 1.688229 7.250712
H 2.902332 1.466218 0.286110
H 1.245411 3.326594 0.639775
H 2.572067 2.925108 8.069143
H 1.322880 6.470741 3.860597
H 5.264514 9.069863 8.103554
H 8.150170 9.056487 8.570771
H 7.491957 4.821872 6.509134
H 4.934731 3.720091 8.183964
H 8.908281 4.875424 8.159178
H 8.552147 1.681953 0.668343
H 5.430863 5.755537 8.159240
H 8.809227 7.767207 4.935412
H 5.119268 5.022251 4.049013
H 4.050740 5.258455 6.435706
H 6.905047 3.555702 5.933401
H 3.688555 2.147422 2.492974
H 5.559858 1.997668 3.219644
H 0.530272 6.507162 6.392404
H 3.896900 5.464608 1.289558
H 2.624854 7.025622 3.336256
H 5.102760 3.053809 6.774712
H 8.567045 1.930168 6.827999
H 3.074774 8.793845 4.429651
H 8.086846 6.450836 4.475729
H 6.474042 6.007170 2.529696
H 0.056309 0.759693 5.001359
H 6.321956 0.640013 3.540305
H 8.766794 0.052826 2.350809
H 7.871889 8.140986 1.965417
H 1.103365 7.813345 1.087900
H 3.076808 9.113733 5.896554
H 2.712701 3.930271 5.259852
H 0.518010 7.354247 7.538435
H 8.718131 3.095734 6.028403
H 7.293086 8.224417 7.484842
H 6.237757 6.802342 1.137021
H 5.216726 7.616771 3.304717
H 0.054559 1.765512 3.379760
H 1.603831 4.789926 0.369489
96
Energy/monomer =  -0.135206  +-  0.00145485  eV
O 3.529984 2.813158 7.077846
O 6.705640 4.465186 4.008038
O 5.645730 0.334229 0.347827
O 5.144840 6.496781 8.666588
O 3.330484 8.414855 7.397200
O 4.630702 8.296495 2.554574
O 4.274758 5.483797 5.953437
O 1.475354 6.693806 7.158308
O 8.860171 2.708579 2.625489
O 5.813768 1.527201 6.244621
O 1.318160 4.420809 5.847475
O 3.661315 5.691647 1.481602
O 5.115426 3.113660 1.706380
O 7.943208 1.505169 8.582940
O 8.561271 2.974057 5.425086
O 3.083121 3.338991 4.119080
O 7.125782 5.458286 6.924787
O 6.850077 6.536617 1.876372
O 8.056036 7.338798 4.186609
O 5.868388 7.784680 5.776452
O 0.965227 0.362293 3.851858
O 8.808318 8.749665 1.195197
O 2.535182 8.616296 0.956139
O 2.477388 2.126550 1.453739
O 3.510108 0.372071 5.121657
O 2.961631 6.762836 4.073799
O 7.472064 4.241606 0.670893
O 1.084039 1.322931 7.494765
O 6.436865 1.091422 3.364210
O 0.551022 5.664946 2.966384
O 8.354293 8.137556 7.506760
O 1.116112 4.072490 8.734994
H 2.034140 1.497990 7.214531
H 7.058993 1.266432 8.864665
H 5.008930 0.524075 1.059777
H 3.173588 5.302900 0.755412
H 2.757148 7.729639 1.292242
H 5.498222 8.729572 2.811473
H 6.738824 3.714026 0.406076
H 3.223853 8.698506 8.332941
H 7.266020 3.845305 4.417502
H 3.544742 5.669201 5.281734
H 1.980846 4.048312 5.257399
H 6.586137 7.535116 5.196037
H 5.268420 3.814762 2.376921
H 5.226836 0.759369 6.141199
H 5.296887 7.040853 5.956433
H 4.183425 2.966976 1.506699
H 3.220938 2.511183 4.591322
H 1.279969 5.923519 3.513362
H 4.909470 7.240475 8.030456
H 2.733576 7.666106 7.257217
H 1.865664 0.697739 3.692668
H 8.106389 2.274981 3.045650
H 0.657146 4.721713 2.840947
H 2.384385 1.183701 1.160789
H 6.510678 1.227478 6.826567
H 1.967071 2.586134 0.722823
H 0.205896 3.998142 8.918694
H 0.775457 0.581777 6.957434
H 3.315909 6.517847 3.220710
H 5.732077 8.589601 0.441673
H 8.325551 9.094738 7.876602
H 7.890260 4.853640 7.050484
H 3.719739 2.965830 8.025334
H 7.836634 3.671855 1.349026
H 8.607985 1.151788 0.056195
H 5.777827 5.992698 8.073319
H 8.584110 8.183679 4.365694
H 5.988045 4.686880 4.688811
H 3.987320 4.752795 6.477965
H 6.982189 5.323088 5.952781
H 2.789938 3.144264 3.234750
H 6.087470 1.733874 2.783943
H 1.426595 6.355523 6.283915
H 4.375753 6.052536 0.999333
H 2.961026 7.687099 4.239821
H 4.448518 2.460302 6.811244
H 8.425646 2.703699 6.356133
H 4.229045 8.935041 4.793114
H 8.732550 6.680006 3.935207
H 7.237797 6.162256 2.652454
H 0.510163 1.099704 4.201295
H 5.946909 1.232231 4.212289
H 8.905842 8.685243 2.187478
H 8.236791 8.005119 0.994629
H 1.558501 8.502692 0.877380
H 3.142517 9.093402 5.905093
H 1.468732 4.027046 6.672711
H 0.678223 7.205121 7.256145
H 0.158403 3.573062 5.451119
H 7.417594 7.725599 7.189952
H 6.939000 5.861321 1.214690
H 4.879536 7.358255 2.658796
H 0.205959 1.980865 2.388422
H 1.292077 4.997103 8.515251
96
Energy/monomer =  -0.222839  +-  0.00183232  eV
O 4.194054 2.380278 6.519685
O 6.456150 4.682814 3.749918
O 4.909201 1.181279 1.110576
O 5.531300 6.158386 0.284396
O 3.383758 8.272303 8.194609
O 5.720639 0.344109 4.006896
O 4.193231 5.035880 5.256469
O 1.969190 6.716941 6.527229
O 0.255908 2.748683 2.601580
O 6.322988 0.686773 6.564179
O 1.291432 3.343938 5.411725
O 2.572924 5.681959 1.102045
O 4.698837 3.573167 8.840563
O 7.202611 0.686752 0.121672
O 7.775005 2.555032 4.839844
O 3.139579 3.929429 3.032305
O 7.570702 3.280907 7.602849
O 6.407747 7.108052 2.746241
O 7.761551 5.573179 6.095786
O 5.523491 7.091048 6.256349
O 0.085816 8.861602 5.098530
O 8.826402 8.666809 2.346644
O 1.936694 0.088045 1.124433
O 1.844553 2.561343 0.181147
O 2.719403 0.733068 4.705002
O 2.513087 7.041248 3.828265
O 8.580824 5.357603 1.096647
O 1.313270 0.538298 7.425744
O 6.742059 2.877402 1.936308
O 0.157572 5.565803 3.683064
O 8.336337 7.079429 8.214598
O 1.457043 4.570859 7.976831
H 2.061322 0.173335 7.871546
H 7.492538 1.605069 8.998736
H 5.712972 0.878453 0.511784
H 2.311124 5.340660 0.216828
H 2.226646 8.547057 0.531747
H 5.281869 0.559364 3.154144
H 7.818512 4.805940 1.002429
H 4.239940 8.423023 7.829973
H 6.931766 4.105178 4.328280
H 3.586083 4.803487 4.571931
H 1.906404 3.075898 4.722553
H 6.430855 6.762805 6.228983
H 5.132283 4.422043 8.884370
H 6.302817 8.987699 6.090568
H 4.948697 6.447434 5.780597
H 5.194793 3.014033 0.262929
H 3.107762 3.001243 2.894862
H 0.690515 6.355343 3.692962
H 5.775662 6.798444 8.760113
H 3.196659 7.374574 7.847320
H 0.480235 0.504068 4.709490
H 8.569648 2.538985 2.205239
H 0.867930 4.936175 4.019949
H 1.903539 1.661632 0.515698
H 6.895049 1.247209 6.005328
H 2.675899 2.982675 0.297372
H 0.690295 3.906196 8.157544
H 1.227801 1.442168 7.752892
H 2.688620 7.223044 2.852574
H 4.000306 0.921963 0.946691
H 8.553683 6.650996 9.071774
H 6.565496 3.332506 7.558905
H 4.286806 2.777691 7.440751
H 8.971425 5.110224 1.989826
H 7.149387 0.204460 8.372699
H 5.827547 6.516212 1.140622
H 8.395956 5.819672 6.729588
H 5.568694 4.786324 4.155923
H 4.280713 4.186195 5.758569
H 7.701643 3.587570 6.734878
H 2.520700 4.259371 2.289327
H 6.048537 2.243037 1.825548
H 2.599790 6.382218 5.852924
H 3.582266 5.734692 1.081317
H 2.883293 7.886695 4.121619
H 4.849773 1.677576 6.307841
H 8.755298 2.571321 4.732467
H 3.680843 0.627880 4.675840
H 8.301638 5.568507 5.236335
H 7.262734 7.618187 2.491715
H 0.193875 9.150680 6.039463
H 6.398703 3.723589 2.219570
H 8.428150 0.361125 2.144336
H 9.014788 8.654452 3.340948
H 1.169569 8.882874 1.579817
H 2.567881 1.073480 5.617132
H 1.795534 3.615290 6.177214
H 1.370185 7.150879 5.954801
H 7.471151 2.365961 3.942088
H 9.033784 7.746964 8.168123
H 6.808634 6.290340 3.086401
H 5.888608 8.611827 3.933202
H 0.791025 2.818949 1.811597
H 1.072335 5.258570 7.463117
96
Energy/monomer =  -0.173392  +-  0.00169854  eV
O 4.490902 1.549133 6.982853
O 5.898699 5.032773 3.108461
O 4.419642 1.491460 1.008184
O 5.308848 7.262225 8.960644
O 3.312006 8.452100 7.995630
O 5.491964 0.733640 3.844016
O 4.107369 4.197662 5.246755
O 2.166823 6.087641 6.762195
O 0.981978 2.241896 2.405055
O 6.893070 0.234526 7.766253
O 1.190322 3.327379 5.174410
O 2.397101 5.860722 0.532792
O 4.732910 4.414526 7.792992
O 7.331578 0.963027 1.518836
O 7.742001 1.782564 4.608202
O 3.306535 3.781013 2.361694
O 7.535486 3.203010 6.947720
O 6.635629 7.523425 2.312379
O 7.583708 6.248089 4.978889
O 5.176388 7.548359 5.204717
O 0.772716 8.513980 5.528542
O 0.203085 8.610197 3.051379
O 2.903244 9.048784 2.629729
O 1.681378 1.883017 8.695787
O 2.769164 1.030168 5.070185
O 3.370662 6.506694 3.296047
O 8.478782 5.238419 1.413474
O 0.667099 8.294479 8.675933
O 6.519923 3.440991 1.036393
O 0.813929 5.533401 3.564464
O 7.901290 6.611962 7.580774
O 0.400085 4.464516 8.378900
H 0.339692 8.972994 0.148086
H 7.088987 1.818952 1.187140
H 5.296842 1.027691 1.014122
H 2.334077 6.690372 0.929497
H 3.344398 0.443702 2.004140
H 5.931855 0.623040 2.994232
H 8.116527 6.105695 1.584067
H 4.093229 8.084832 8.486273
H 6.222972 4.992609 4.047785
H 3.812806 4.209729 4.328618
H 1.863473 2.685093 4.978848
H 6.104544 7.252474 5.170169
H 4.539096 4.937784 8.562265
H 6.328700 0.816877 7.307586
H 4.603695 6.876209 4.787062
H 5.083713 5.120827 7.202684
H 2.599254 3.089877 2.384040
H 1.713780 5.950488 3.459962
H 6.090314 7.566872 8.451682
H 3.117881 7.697639 7.348690
H 1.490293 0.024957 5.527551
H 0.262879 2.236826 3.061697
H 0.979971 4.639045 4.052189
H 2.396388 1.993309 0.208198
H 7.652191 0.312118 7.159797
H 1.522719 2.815266 8.576185
H 0.151528 4.900701 0.135479
H 1.485787 8.747493 8.332409
H 4.046276 5.972003 2.925729
H 4.560193 2.250234 1.598173
H 8.139841 5.696602 7.930284
H 6.886167 2.902797 7.538499
H 4.104723 2.272536 7.578840
H 9.114205 5.115281 2.152347
H 7.363976 0.481526 0.655206
H 5.627874 7.439083 0.712829
H 7.739732 6.302034 5.985530
H 5.503786 4.185374 2.913215
H 4.078352 3.194421 5.481562
H 8.172058 3.651278 7.533363
H 2.932813 4.503525 1.791449
H 6.033396 3.947662 0.383383
H 2.429622 5.371463 6.151200
H 2.275050 6.078474 8.743990
H 3.507361 7.359930 2.880700
H 4.145505 0.686112 7.449563
H 7.522587 2.177169 5.440015
H 3.348631 0.536498 4.476828
H 8.457045 6.290437 4.524095
H 7.333789 7.746854 2.929212
H 9.080200 9.084885 5.546614
H 7.293016 3.938668 1.228177
H 9.108271 0.357751 3.053779
H 0.489237 8.404043 3.946673
H 1.968802 0.160573 2.536434
H 3.418770 1.215888 5.810369
H 0.557434 2.973410 5.787509
H 1.509125 6.709599 6.328622
H 6.959666 1.261735 4.555450
H 8.622967 7.264386 7.843526
H 6.275324 6.657893 2.604118
H 5.316686 9.005269 4.086129
H 0.604185 2.150502 1.502110
H 0.926113 5.136617 7.867408
96
Energy/monomer =  -0.159662  +-  0.00149998  eV
O 5.490415 1.763550 7.222325
O 5.929313 4.652771 3.285891
O 4.594192 1.198602 0.973253
O 4.998652 7.551445 0.069710
O 1.967531 8.147132 6.816030
O 6.667401 0.139361 4.738313
O 4.563148 3.178390 5.054873
O 0.362502 6.130732 7.030071
O 0.394291 2.836541 2.448240
O 7.606946 0.420120 8.066135
O 1.670615 4.513000 5.692797
O 2.774513 6.084656 9.063162
O 4.710864 4.447520 8.040650
O 7.526545 1.496644 1.178425
O 7.706392 2.548913 4.329835
O 3.200181 3.421716 2.624300
O 7.294986 3.792213 6.752932
O 7.095245 8.010018 1.985626
O 7.975601 6.337297 3.934380
O 4.267793 7.265214 5.817329
O 0.334098 1.695612 6.376003
O 8.791237 8.172751 5.493762
O 2.815320 8.468671 1.936228
O 1.432428 0.736996 0.019613
O 2.619079 1.297448 4.646041
O 3.789156 6.479710 3.448378
O 8.981218 4.970516 0.609670
O 0.075029 7.610770 0.760702
O 6.466397 3.980220 0.896357
O 1.128521 5.393390 3.174968
O 6.771225 6.744070 7.171611
O 1.916894 3.485207 8.050148
H 9.145647 7.843308 9.000624
H 7.167099 2.440482 1.092745
H 5.471209 0.885021 1.104442
H 1.943251 6.225149 0.350190
H 3.175290 9.138540 1.347259
H 7.415258 8.935680 5.256737
H 0.061103 5.923138 0.611934
H 2.857913 7.701162 6.638001
H 6.592713 5.260313 3.596533
H 5.061380 3.883323 4.547804
H 2.356984 4.433654 5.029202
H 5.237225 7.502864 5.935084
H 4.134560 4.961966 8.677669
H 6.688884 0.595619 7.766380
H 4.217772 7.203709 4.842306
H 4.983084 5.133506 7.376099
H 2.469487 2.843530 3.005901
H 1.949396 5.833080 3.364462
H 5.601660 7.185553 8.512830
H 1.515813 7.450059 7.346487
H 1.079771 1.127400 6.739733
H 8.875483 2.678312 3.195171
H 1.060167 4.549388 3.693315
H 1.919576 0.314728 8.513976
H 8.227629 1.043513 7.535835
H 1.338707 1.649463 8.833831
H 1.478354 3.899492 8.831405
H 8.384642 7.832575 1.234471
H 4.453774 5.790880 3.158038
H 4.610405 2.113165 1.328029
H 6.900967 5.816579 6.728113
H 6.787251 3.104922 7.277328
H 5.077090 2.328770 6.566103
H 0.109689 4.585936 1.409954
H 7.509611 1.106472 0.268368
H 5.507992 7.214810 0.818042
H 8.344510 7.169235 4.343667
H 6.246900 4.452124 2.385002
H 4.015795 2.827909 4.362271
H 7.697673 3.223776 6.069665
H 2.633441 4.196859 2.275189
H 5.786697 4.222337 0.113559
H 1.020770 5.654735 6.478776
H 3.318475 6.805665 0.245857
H 3.536572 7.034846 2.692643
H 5.003181 1.670977 8.068460
H 6.838718 2.871109 4.095756
H 2.863992 0.887150 3.775189
H 8.812661 5.887898 3.625491
H 7.332913 8.911559 2.277830
H 0.700694 2.591736 6.381473
H 7.354431 4.292261 0.774749
H 9.074517 7.401489 6.041029
H 0.396551 8.748119 5.371265
H 1.916259 8.398161 1.643805
H 2.925206 0.754132 5.407368
H 2.045090 4.152137 6.538858
H 9.016159 5.506893 7.538505
H 7.422254 1.586452 4.246289
H 7.535963 7.211699 7.020919
H 7.486582 7.289002 2.623969
H 5.985864 0.438169 5.314625
H 0.079775 2.083971 1.958519
H 2.856140 3.613936 8.260954
96
Energy/monomer =  -0.223318  +-  0.00154577  eV
O 5.085610 1.042357 7.108720
O 5.983429 4.886722 3.073816
O 4.915889 0.155699 0.629899
O 6.338968 6.852262 8.574979
O 1.198556 8.184480 5.300167
O 5.555982 1.494865 3.136767
O 3.436091 3.920397 4.964945
O 8.474972 5.477324 7.323748
O 0.494215 2.289629 2.986695
O 9.032662 0.399760 8.156181
O 2.082810 5.308831 7.091410
O 3.371038 6.606993 9.142429
O 4.422537 3.876019 9.051705
O 7.843899 1.021769 1.497103
O 7.275844 2.952111 4.627139
O 2.979822 3.542411 2.208924
O 7.258212 2.967757 7.199194
O 7.359356 7.649477 2.370313
O 8.072839 5.909299 4.673901
O 4.616448 8.292532 4.763403
O 0.874377 2.494312 6.180626
O 7.728679 8.502885 6.081571
O 2.502862 0.344382 1.923808
O 2.749242 9.117797 7.567390
O 2.845393 1.398353 4.619505
O 3.910270 6.844612 2.560561
O 0.386395 5.219330 1.255533
O 0.573216 7.640014 0.903827
O 7.124789 3.826209 0.799901
O 1.770443 5.871350 3.811939
O 5.005032 5.879419 6.141125
O 1.503435 3.098898 8.756789
H 0.502948 8.154329 0.038710
H 7.548984 1.940196 1.371928
H 4.785984 0.470549 8.889617
H 2.499022 6.207160 9.043975
H 3.323538 0.446653 1.447051
H 5.583971 0.566714 3.273153
H 0.570518 6.062650 0.841606
H 1.470422 7.240192 5.112206
H 6.558770 5.574244 3.427226
H 4.450617 4.112903 5.049943
H 2.528905 4.917535 6.292938
H 4.346888 7.613839 5.410556
H 4.403919 4.873372 8.951089
H 8.441799 9.013413 7.544019
H 4.016063 9.034288 4.999189
H 4.076204 3.664489 0.818421
H 2.219893 2.904220 2.309551
H 2.369609 6.578246 3.486689
H 7.235341 6.969687 8.795401
H 1.787160 8.650735 5.912184
H 1.320479 2.629605 7.065345
H 8.904919 2.843207 3.361373
H 2.308743 5.102496 4.100796
H 3.480351 0.543662 7.290387
H 0.655754 0.581892 7.722485
H 3.135102 8.391859 8.075451
H 0.963348 3.627033 0.129742
H 8.808479 7.685510 1.215323
H 4.650840 6.302201 2.425102
H 5.609798 0.760346 0.887118
H 4.517775 5.411948 6.838103
H 7.701883 2.211526 7.617263
H 5.544301 0.176429 6.942167
H 0.548604 5.424782 2.131588
H 8.413912 0.891376 0.750027
H 5.959744 7.685688 8.968315
H 8.057879 5.698345 5.601873
H 6.537888 4.565083 2.364505
H 3.248526 2.972766 4.698293
H 7.252586 2.855760 6.265418
H 2.568937 4.411271 2.267182
H 6.327632 3.772804 0.298393
H 0.299371 5.410260 7.344054
H 3.369265 6.921122 0.928471
H 4.102136 7.276885 3.420434
H 5.730468 1.816353 6.779824
H 6.761689 3.757788 4.497665
H 2.442599 1.011444 3.798863
H 9.025949 5.920379 4.590339
H 7.328018 8.638526 2.197674
H 0.090077 3.056544 6.141876
H 7.499557 4.657746 0.411095
H 7.636193 7.524577 6.021696
H 8.547769 8.527356 5.538834
H 2.020512 8.781434 1.561587
H 2.206250 1.789111 5.231424
H 2.185528 4.499092 7.700361
H 8.193160 4.537124 7.513768
H 6.674956 2.355394 4.089526
H 5.587442 6.320871 6.825685
H 7.738674 7.601460 3.268595
H 4.669338 1.725112 3.392551
H 0.026159 1.703245 2.411528
H 2.222054 2.950508 0.156105
96
Energy/monomer =  -0.159581  +-  0.00168247  eV
O 6.263075 1.651306 7.734915
O 4.828503 5.644242 3.329770
O 4.884319 0.286102 0.695279
O 6.982679 7.619640 8.805483
O 0.244301 8.629312 3.944343
O 5.574192 0.337106 3.281777
O 4.394670 3.174437 6.040400
O 1.037313 5.834802 7.091226
O 8.785979 1.815091 2.941633
O 0.689781 8.474047 7.334891
O 3.415670 5.796835 6.008898
O 3.689599 6.928096 1.131443
O 3.779727 4.504204 8.822235
O 8.526117 1.062380 0.166805
O 6.511650 3.160436 3.808010
O 2.526919 4.162746 2.703257
O 8.542900 3.860586 6.401123
O 7.298175 7.863432 2.298327
O 7.207891 6.391391 5.302183
O 4.837778 7.983320 6.961559
O 1.975481 2.437913 4.815965
O 7.269301 8.997802 5.585348
O 2.460072 1.547689 1.340303
O 2.954479 0.595752 7.642490
O 3.200912 0.041914 3.744885
O 2.087355 6.732893 4.095676
O 0.061695 4.627346 0.664497
O 0.997720 7.448761 0.713948
O 6.398285 4.296700 1.266612
O 9.019463 4.761311 3.964516
O 6.086579 5.121431 7.673161
O 1.577227 2.963394 8.166095
H 0.815642 7.998914 9.091197
H 8.086650 1.947051 0.093361
H 4.345025 8.640341 0.480092
H 2.742740 7.334679 0.956033
H 3.339973 1.307734 1.060839
H 5.946452 1.237895 3.552469
H 0.389257 5.575114 0.516461
H 0.945283 7.866281 4.238833
H 5.539874 5.721491 3.959382
H 4.667844 2.978735 5.144587
H 3.913030 5.017649 6.023762
H 4.220926 7.286848 6.726893
H 3.484255 5.241656 0.189365
H 0.113050 0.089495 7.442640
H 5.439837 8.005699 6.171034
H 2.915733 4.038983 8.719738
H 2.368980 3.429049 2.135942
H 0.654325 4.784420 4.595242
H 6.170675 8.157255 8.635456
H 8.968032 8.958807 4.727544
H 1.913838 3.047968 3.988220
H 9.062966 0.937656 3.327708
H 8.629168 3.947067 4.244837
H 3.104326 1.447915 7.255383
H 1.558813 8.818085 7.257770
H 3.714939 0.024014 7.460278
H 0.893887 3.604647 8.461871
H 0.356022 7.783211 1.377590
H 1.981826 5.956489 3.536868
H 5.116565 0.340357 1.651974
H 5.217116 4.766713 7.893600
H 0.086503 3.314995 6.635163
H 6.777677 1.093853 7.208302
H 0.337244 4.581288 1.576363
H 7.908200 0.410439 9.074635
H 7.014104 7.667006 0.639330
H 7.005465 6.086297 6.169642
H 5.326375 5.537651 2.482603
H 5.037249 2.669587 6.631390
H 7.903506 3.734345 7.069630
H 3.502819 4.398997 2.663008
H 5.994150 4.048822 0.418658
H 0.593719 6.690335 7.038974
H 3.666065 6.944779 2.083690
H 2.814578 6.357191 4.669230
H 5.913144 1.029795 8.423161
H 7.253516 2.703694 3.397451
H 2.693346 8.367098 3.903534
H 7.849969 5.610008 5.090006
H 6.594909 8.359468 2.703042
H 2.810438 2.636424 5.275824
H 7.458432 4.278030 1.199189
H 7.286200 8.066309 5.359566
H 6.788105 0.158779 4.793686
H 2.428011 1.214374 2.202948
H 2.897716 0.807566 4.191751
H 2.715600 5.745692 6.665879
H 0.427582 5.139883 6.707110
H 6.350647 3.665830 2.984831
H 6.140602 5.859515 8.272307
H 8.043670 7.877418 2.924667
H 4.582924 0.213694 3.593248
H 8.734208 1.613166 1.999225
H 1.541154 2.300793 8.895603
96
Energy/monomer =  -0.180458  +-  0.00129664  eV
O 5.665389 2.076541 7.632111
O 5.262465 5.790785 2.671735
O 5.557162 0.493175 0.628178
O 7.352146 7.497890 8.181181
O 0.123803 7.708523 3.516462
O 5.600516 1.721292 3.198569
O 4.483144 3.639592 5.504892
O 0.863721 6.109318 7.196084
O 8.550693 1.196250 3.233033
O 0.228617 8.790662 6.316172
O 3.367438 6.071461 5.930335
O 3.494995 7.736102 0.425448
O 3.527857 4.874153 9.035575
O 8.614694 1.819579 8.473980
O 7.167643 3.537315 4.372569
O 3.282256 3.115826 2.891582
O 8.266400 3.844753 6.975288
O 7.004645 7.594562 1.675035
O 6.550892 6.212848 5.174083
O 5.027493 8.538648 7.082656
O 1.520947 2.488850 5.670808
O 6.667446 0.251044 5.258238
O 2.355944 0.476768 1.903057
O 2.526866 0.438483 7.378652
O 3.753198 0.127696 4.367844
O 2.879560 6.707952 3.496235
O 8.898862 3.880079 2.217145
O 0.730221 6.178323 0.892245
O 6.032882 3.420920 1.359641
O 1.326351 4.722669 4.259513
O 5.964048 4.942473 8.140765
O 1.989713 2.634575 8.989936
H 0.616951 5.853261 9.088071
H 7.908274 2.280172 8.062362
H 4.876205 8.984200 0.426625
H 2.904878 8.103855 1.127496
H 2.809936 1.268049 1.607644
H 5.070721 2.477419 2.919245
H 8.855508 4.847746 1.827278
H 1.039397 7.747942 3.185648
H 5.773435 5.867594 3.493016
H 5.428016 3.813315 5.255714
H 3.715894 5.132187 5.949382
H 4.541132 7.677760 6.915676
H 2.722399 5.375679 8.976079
H 8.898427 8.794199 7.120253
H 5.366344 8.798914 6.138275
H 3.155012 4.000102 0.123464
H 3.276450 4.083363 2.603116
H 1.023644 4.376879 3.428004
H 6.554068 8.094257 7.990504
H 0.250738 7.859711 4.468433
H 1.409761 3.222462 5.168203
H 8.782563 0.317408 3.501289
H 1.731315 5.594856 4.052113
H 3.119518 1.101324 6.994827
H 1.092516 0.022433 6.583653
H 3.075300 8.982629 7.847869
H 1.048799 2.640635 8.840166
H 0.421363 7.029407 0.987370
H 3.601125 6.424541 2.894451
H 5.625320 0.723946 1.571710
H 4.979513 5.014850 8.295091
H 8.023045 3.760353 6.029969
H 6.141560 1.334361 7.129149
H 9.044350 3.451889 1.302975
H 8.162828 1.177695 9.068767
H 7.536166 7.715985 9.132602
H 6.302790 5.881561 6.003327
H 5.311617 4.871778 2.338144
H 4.600214 3.014256 6.324731
H 7.462162 4.207171 7.376883
H 3.323642 3.061773 3.857919
H 6.004522 3.820101 0.458318
H 0.187547 6.822923 7.106052
H 3.797079 6.847954 0.678520
H 3.071404 6.273212 4.361563
H 5.664945 1.760013 8.540491
H 6.994361 2.680673 3.913008
H 3.773323 8.341687 4.458537
H 6.902207 7.090270 5.363041
H 7.520972 7.373120 2.487921
H 0.694516 2.410777 6.179418
H 6.982702 3.497553 1.509198
H 7.649336 0.277466 5.588416
H 6.548580 0.716293 4.418361
H 2.671577 0.360752 2.848389
H 3.073111 0.256901 5.038071
H 2.379786 6.013972 6.327959
H 0.468819 5.380970 6.765654
H 7.860105 3.980281 3.830099
H 6.254665 5.904770 8.424279
H 6.194066 7.019766 1.827143
H 4.954609 1.088696 3.555567
H 0.207961 1.650863 3.644022
H 2.291416 1.867890 8.448593
96
Energy/monomer =  -0.183246  +-  0.00161403  eV
O 6.019014 2.220378 7.208747
O 5.605574 6.439792 2.944510
O 5.377455 0.815161 1.561539
O 6.958278 7.617153 8.862720
O 0.698950 7.645921 4.620942
O 5.206019 0.950260 4.523679
O 3.845909 3.524055 5.385273
O 1.256369 4.354852 7.862974
O 0.050413 1.637912 2.946187
O 0.823719 7.010842 7.233949
O 3.849923 6.941458 6.202618
O 3.254473 6.613775 0.119463
O 4.069804 3.822554 8.120072
O 7.812465 1.416834 0.223486
O 6.898118 3.235357 3.489662
O 4.023060 3.122532 2.276156
O 8.514720 2.984897 6.285027
O 7.441152 8.673573 2.805991
O 7.321730 5.270616 4.893947
O 4.692294 9.145964 7.993043
O 1.890158 1.474318 4.881559
O 7.419453 0.067317 6.195994
O 1.722434 1.686033 0.680257
O 1.955889 0.723423 7.367459
O 3.177655 8.364222 2.886543
O 2.835385 5.431456 3.185958
O 9.080833 6.337432 2.505133
O 0.907277 8.162068 0.695926
O 6.090226 4.545487 1.285925
O 1.223428 4.832287 5.283417
O 6.522861 5.729227 7.359628
O 9.014059 4.084144 0.805513
H 1.743344 7.843000 0.399288
H 7.526810 1.575454 8.481533
H 4.776361 0.087995 1.893205
H 4.139802 7.008944 0.086693
H 2.620373 1.500136 0.931939
H 5.286191 1.492123 3.727554
H 0.175569 6.935517 1.859810
H 0.197612 7.200757 3.909190
H 4.857621 5.973475 3.304986
H 4.073946 3.886703 4.499396
H 2.959281 6.787810 6.301530
H 4.685430 8.442386 7.310952
H 3.334005 3.785128 7.461145
H 0.429696 7.111313 6.359486
H 5.510392 9.078586 8.576098
H 3.641362 3.448699 8.870489
H 4.646934 3.619670 1.726126
H 0.256674 4.765692 5.087217
H 7.620640 7.987636 0.276018
H 1.341201 8.188634 4.153702
H 2.583994 2.099694 4.714555
H 8.509762 0.982042 2.945229
H 1.613118 3.928397 5.213791
H 2.892618 0.592014 7.690899
H 1.083927 7.923735 7.435762
H 1.667547 1.392665 8.039905
H 8.784675 3.151277 0.678208
H 0.658218 8.905785 0.168427
H 2.363261 5.537377 2.293312
H 4.778866 1.522167 1.554464
H 5.748107 5.204510 7.622457
H 8.411401 2.157339 5.718742
H 5.552686 1.298632 7.196297
H 8.781461 5.521112 2.155712
H 7.106858 1.146817 0.850813
H 7.051352 8.056342 7.975687
H 7.277326 5.410581 5.857081
H 5.976305 5.871521 2.200016
H 4.645701 3.069565 5.674250
H 7.535507 3.142351 6.643709
H 3.127409 3.491970 2.229499
H 6.849100 4.451822 0.751856
H 1.237473 5.321494 7.783962
H 3.428164 5.898847 8.619394
H 2.045206 5.151071 3.817798
H 5.276776 2.726151 7.692039
H 7.814066 2.992506 3.314566
H 3.453056 7.418969 2.792966
H 6.839519 6.003998 4.547537
H 7.666879 7.943438 3.390351
H 2.066189 1.196434 5.769567
H 6.278520 3.989408 2.112475
H 8.025289 8.656125 5.739068
H 6.741648 0.328899 5.496386
H 1.186392 1.761385 1.496223
H 2.292546 8.334354 2.445492
H 4.133848 6.496092 5.375270
H 0.803015 4.043737 7.078783
H 6.995293 4.091017 4.041057
H 6.723665 6.195734 8.213835
H 6.511403 8.367063 2.673979
H 4.377759 0.453868 4.384303
H 0.520461 1.369718 3.709234
H 0.405980 4.192607 9.159222
96
Energy/monomer =  -0.146379  +-  0.00125371  eV
O 5.776527 2.441218 8.237744
O 5.582293 7.189781 2.668195
O 4.260458 0.487460 2.145890
O 7.579401 8.184194 7.484616
O 8.226286 7.552463 4.100112
O 4.134765 8.344024 4.900739
O 5.840688 3.176124 5.708232
O 2.712472 3.542230 7.407751
O 0.656763 1.497906 2.972184
O 0.576980 6.385050 7.028568
O 2.951483 5.803199 5.620461
O 4.048469 6.594640 9.132777
O 4.302993 4.014137 0.927577
O 8.164761 3.127177 0.204669
O 6.598748 4.048578 2.248786
O 3.701612 2.880472 3.527339
O 0.013762 1.790095 7.194065
O 6.909292 1.339521 2.605959
O 7.480512 5.249136 4.639043
O 5.483821 8.918242 9.116473
O 1.454303 8.852184 5.457111
O 7.070276 0.694950 5.451012
O 1.585661 1.757100 0.325074
O 3.306433 0.510751 7.353385
O 2.222018 7.628676 2.569032
O 1.946267 4.880935 3.144012
O 8.316215 8.531723 1.768271
O 1.368039 8.059432 9.133715
O 7.419724 6.187656 0.630226
O 0.598968 3.618571 5.173911
O 6.127868 5.981940 6.951548
O 0.961718 5.006901 0.632304
H 1.222164 7.791460 8.227833
H 8.347028 2.615548 8.497944
H 3.535891 9.031344 2.329898
H 4.182327 5.653127 0.306817
H 1.119849 1.907529 1.125068
H 4.655840 8.107236 4.137589
H 8.886854 8.936959 1.147648
H 8.767228 8.049776 3.477341
H 4.983788 6.972218 1.993550
H 5.631822 2.941962 6.665893
H 2.514555 6.459368 6.206705
H 5.114952 7.949376 9.134998
H 3.524507 3.628486 1.334243
H 0.272330 5.444935 6.888671
H 5.125651 0.129986 0.824976
H 5.073946 3.898389 1.476973
H 4.276926 3.537257 3.942098
H 8.969327 4.052100 4.799322
H 7.318802 8.497304 8.343658
H 8.881319 7.630419 4.879354
H 2.344101 8.813899 5.056602
H 8.956328 1.351509 3.364157
H 0.783302 3.007434 4.445392
H 3.910186 0.176126 6.704781
H 8.938975 6.872826 7.062669
H 3.796516 0.241132 8.175056
H 0.375413 4.320747 0.287354
H 1.458932 9.028778 9.135711
H 1.463072 5.104191 2.263450
H 3.928682 1.329513 2.488215
H 5.199328 6.188571 6.976295
H 8.677109 1.238814 6.585019
H 5.616869 1.438477 8.218979
H 8.049923 7.715868 1.314350
H 7.213467 3.208756 0.215261
H 7.434674 8.858618 6.773805
H 7.040620 5.359492 5.452818
H 6.134375 6.402653 2.805630
H 6.821482 3.319742 5.814610
H 0.512919 2.342639 6.643625
H 2.896889 3.407279 3.293777
H 6.703325 5.861415 9.158975
H 2.288118 3.417804 6.595603
H 3.133406 6.836848 0.137257
H 1.384314 5.161495 3.975254
H 4.964829 2.927505 8.532143
H 6.767586 3.135277 2.412661
H 2.447988 6.711565 2.927439
H 7.765717 6.133170 4.310973
H 7.304325 0.779732 1.840931
H 1.787014 0.035876 6.304774
H 7.718624 5.366134 1.029559
H 6.937933 0.017740 4.739019
H 6.523380 1.452129 5.282090
H 1.038038 1.908599 8.728765
H 1.663522 7.524293 1.831993
H 3.184765 5.029047 6.136053
H 2.841738 2.636540 7.641447
H 6.773633 4.493324 3.115354
H 6.580305 6.881993 7.087198
H 6.101206 0.795836 2.690658
H 3.801660 7.446883 5.150407
H 1.357477 1.167143 3.597754
H 1.125597 5.596759 8.996280
96
Energy/monomer =  -0.355647  +-  0.00157522  eV
O 5.875226 1.985125 8.434334
O 4.738856 6.548143 2.161033
O 4.289717 0.685586 3.597766
O 8.155483 8.459757 7.130350
O 7.764150 7.765367 4.039058
O 4.079248 7.089552 4.561709
O 6.301005 3.480416 5.878082
O 3.565485 3.202965 7.724663
O 0.171965 1.816182 4.546280
O 0.119468 5.978214 6.815310
O 2.508037 5.032388 5.757314
O 3.277896 6.448580 8.338914
O 3.870243 3.617564 1.421086
O 8.628096 2.577325 8.498011
O 6.884742 3.667475 1.916846
O 4.052426 3.317631 4.234455
O 1.439836 1.527023 6.844396
O 6.821648 0.781656 2.059765
O 6.425342 5.594061 4.232439
O 4.513937 0.183816 1.005723
O 2.317541 8.391579 6.294562
O 6.670626 0.987488 5.377557
O 1.460068 1.918631 1.427542
O 5.096625 8.741152 7.123543
O 1.672396 8.303438 3.369091
O 1.894625 6.031210 2.207019
O 8.584069 8.080349 1.092692
O 1.751963 8.639502 9.120704
O 6.891875 6.039362 0.574810
O 0.385140 4.636525 3.814935
O 5.814105 5.869218 7.114949
O 1.023801 4.747708 9.126073
H 1.541356 9.057900 8.211758
H 9.098281 1.951610 7.939474
H 4.093135 0.120471 4.387490
H 2.941166 5.738964 8.931780
H 0.620962 2.056235 0.907088
H 3.917027 6.854770 3.640257
H 0.392394 8.247945 0.814012
H 7.318910 8.184001 3.251472
H 4.249005 5.759925 1.870967
H 6.190858 3.932245 6.765731
H 1.802985 5.570182 6.146313
H 4.311894 8.413678 1.020132
H 3.696776 3.577268 2.346781
H 8.500325 5.426937 6.989644
H 4.224195 0.595404 1.891021
H 4.761537 3.478823 1.306694
H 4.765980 3.519453 4.930970
H 8.922584 5.205254 4.285903
H 8.140429 8.492124 8.075751
H 8.683168 7.968299 3.843600
H 2.231391 8.298456 5.321442
H 8.479238 1.448754 4.728177
H 0.241120 3.805362 4.277050
H 5.500677 0.045197 6.307343
H 8.975364 6.854963 6.550020
H 5.293346 0.162132 7.862584
H 0.392892 4.073363 8.829897
H 2.062929 0.251696 0.510538
H 1.680148 5.512654 1.421528
H 4.277525 1.631178 3.775860
H 4.930705 6.063599 7.369035
H 1.833430 0.716699 6.445828
H 5.454480 1.624271 0.046976
H 8.496577 7.151067 0.875020
H 7.666990 2.356467 8.551550
H 7.874275 0.147673 6.782210
H 5.592527 6.034795 4.255870
H 5.620617 6.541537 1.730935
H 6.360050 4.318948 5.296419
H 1.032243 1.839885 5.993093
H 3.391643 3.900308 4.646657
H 6.346330 5.899099 8.912032
H 3.189181 3.585732 8.522820
H 2.933278 7.193890 8.822835
H 1.512604 5.481236 2.928535
H 5.033440 2.369058 7.965276
H 6.885575 2.712037 1.938487
H 1.812439 7.530151 2.847848
H 6.992005 6.375043 4.232703
H 7.424380 0.311982 1.457116
H 3.266286 8.389895 6.449759
H 7.016977 5.122507 0.917863
H 6.759539 0.640560 4.538484
H 6.370156 1.897381 5.277497
H 1.764920 2.809574 1.436464
H 2.159494 9.050827 3.123384
H 2.881303 4.511940 6.474375
H 2.925933 2.665455 7.283120
H 7.386354 3.935872 2.705336
H 6.055800 6.774499 6.791947
H 5.974007 0.349232 1.856469
H 3.624101 6.371390 5.048118
H 0.438090 1.697289 3.625862
H 1.009552 5.477631 8.533114
96
Energy/monomer =  -0.307815  +-  0.00111521  eV
O 6.246201 1.444860 8.242263
O 5.209300 7.799355 1.086602
O 3.896553 0.677571 3.861549
O 8.481853 9.063624 7.213454
O 8.257662 7.802875 4.323009
O 3.616415 6.179933 4.824820
O 6.313013 3.640117 5.003078
O 4.002871 3.008239 7.853673
O 0.194345 1.085797 4.168109
O 7.970677 6.096646 6.922514
O 2.236752 5.052141 6.929416
O 2.075497 6.609275 0.130730
O 3.297020 4.344481 0.939914
O 8.420868 2.905699 7.224786
O 8.093920 3.150643 2.511543
O 3.327001 3.572633 4.064500
O 1.836650 2.212295 6.177057
O 8.465516 0.316331 0.887944
O 6.175771 6.355649 3.814105
O 5.810989 1.186901 1.712054
O 1.522005 8.401712 5.961819
O 6.645804 0.791567 5.414485
O 1.683096 1.441192 1.409340
O 4.352021 8.873230 6.380660
O 1.973761 7.898858 2.903983
O 1.287431 5.340594 2.735327
O 8.635946 6.645053 0.971496
O 3.319791 0.040918 8.949689
O 6.581686 4.478306 0.584721
O 9.086481 4.211457 4.993548
O 5.067691 6.585104 7.717248
O 0.541617 3.716616 0.389620
H 3.622633 0.084687 8.019034
H 0.026050 2.365084 6.990337
H 3.246859 0.029830 3.470768
H 2.706912 6.042835 0.666446
H 1.294291 2.109840 0.814955
H 2.840533 6.786042 4.674430
H 8.370047 7.580632 0.886063
H 8.642652 8.714256 4.435820
H 5.600830 7.345893 1.907555
H 6.158841 4.178070 5.816918
H 1.445688 4.597851 6.609661
H 5.388950 0.425598 1.393238
H 2.940554 4.000061 1.761584
H 7.082000 6.015925 7.338449
H 5.804779 1.182364 2.725456
H 4.253510 4.302768 0.938443
H 4.112585 3.143467 4.322642
H 8.443021 4.824829 5.460646
H 8.323780 0.110756 8.100637
H 8.440787 7.358188 5.157809
H 0.820121 8.162667 6.563592
H 1.089884 1.320448 4.444020
H 8.959934 3.474836 5.624263
H 3.605215 8.445053 6.036353
H 8.137325 7.049247 6.881976
H 4.640908 0.239935 5.597193
H 9.069689 3.555594 8.839436
H 3.959980 8.736057 0.222626
H 0.688569 5.500730 2.016152
H 3.653018 1.556752 3.510896
H 4.183554 6.413734 8.107930
H 2.519299 1.893210 6.872886
H 6.023708 1.405125 0.018488
H 8.085214 6.155596 0.353808
H 7.656224 2.312380 7.384541
H 7.745994 0.362925 6.676837
H 5.395288 6.590101 4.424335
H 5.565314 7.132465 0.468378
H 6.510879 4.391543 4.412970
H 2.334370 2.472783 5.435444
H 3.554299 4.560118 4.093602
H 6.789776 4.343084 8.840736
H 3.674331 3.177364 8.774528
H 2.129108 7.562203 0.363446
H 0.826871 5.074954 3.542282
H 5.527038 1.770888 7.777797
H 8.886088 3.427370 1.984475
H 1.814621 7.036540 2.490474
H 6.845090 7.041149 3.875536
H 0.086431 0.622894 1.389940
H 1.519577 0.240776 6.002231
H 7.369360 4.072330 1.028797
H 6.958209 0.128726 4.812495
H 6.647189 1.685774 5.102949
H 2.242433 1.026462 0.754965
H 1.303349 8.380331 2.401486
H 1.876603 5.638663 7.594115
H 3.662919 3.793186 7.435417
H 7.864265 3.888096 3.146240
H 4.988500 7.342570 7.124018
H 7.710090 0.790392 1.285035
H 3.383308 5.764531 5.620944
H 8.987553 1.808232 3.669336
H 1.197006 4.259804 0.049262
96
Energy/monomer =  -0.318402  +-  0.00180615  eV
O 3.745236 2.454373 8.710645
O 5.568559 7.078675 1.732571
O 3.616142 0.759006 3.541884
O 7.359814 0.034124 7.421025
O 8.747360 6.876998 4.458070
O 4.376308 6.647717 4.336322
O 5.757447 2.056792 5.004072
O 4.353876 4.799910 6.531379
O 0.775057 0.757647 3.673223
O 8.790258 6.602989 7.374326
O 2.246098 7.362587 5.717544
O 2.628446 6.616729 8.307161
O 4.731745 4.427534 1.317006
O 7.637263 2.845175 7.036012
O 8.159848 2.531070 2.926742
O 3.704851 3.946186 3.835269
O 2.167901 2.263949 5.579767
O 7.549855 0.070048 1.089991
O 6.531288 4.690370 3.889185
O 5.725632 1.637089 1.930648
O 1.077444 0.683687 7.168541
O 6.643791 8.473398 4.105622
O 1.017440 1.053046 1.072162
O 4.035109 9.087287 6.410889
O 1.840240 7.213556 2.795181
O 1.190025 4.276118 2.940455
O 9.106916 6.907957 0.903844
O 3.474050 8.776148 0.234628
O 7.479146 3.785209 0.346587
O 0.497288 4.369701 5.805722
O 5.813055 7.024108 7.879358
O 1.243284 4.405513 8.994099
H 3.697382 0.395001 9.104294
H 7.605513 1.894379 7.122007
H 3.462092 9.005477 3.328603
H 2.078517 6.063956 8.915631
H 0.911450 1.761705 0.437120
H 4.431935 6.802844 3.411346
H 8.655698 7.692356 1.303273
H 8.256483 7.654870 4.305973
H 6.213062 7.862020 1.897267
H 6.014471 2.433086 5.852852
H 1.383985 7.155908 5.355195
H 5.109485 1.503361 2.682013
H 4.295961 4.510028 2.225049
H 8.897037 7.576154 7.270789
H 6.011294 2.527691 2.087541
H 4.582609 5.256765 0.875683
H 3.959713 4.836792 4.231146
H 0.211621 5.082328 6.352175
H 7.650437 0.080066 8.314804
H 8.291507 6.744242 5.308170
H 0.212614 0.495537 6.728348
H 1.399292 1.009049 4.415858
H 9.046704 3.662045 6.003777
H 3.097543 8.882370 6.272002
H 8.594657 6.589244 8.286631
H 4.078521 0.761506 6.833696
H 0.340728 4.473472 8.726345
H 4.109542 8.345640 0.793245
H 1.130814 4.998713 3.644022
H 4.020163 0.746828 4.411982
H 5.992643 6.289503 7.304837
H 1.753180 3.169484 5.578171
H 4.148766 2.930582 0.309773
H 8.470571 6.299646 1.274829
H 7.510543 3.037845 7.963404
H 6.812275 8.390448 7.447024
H 7.496001 5.017203 3.953324
H 5.678728 6.935574 0.730380
H 5.393984 2.865176 4.570477
H 2.871945 2.294995 4.846811
H 2.793883 3.985225 3.391342
H 6.579148 3.977676 0.623205
H 4.483423 4.035663 7.112375
H 2.922165 7.459282 8.714852
H 0.380346 3.719922 3.069761
H 2.871540 2.855147 8.759219
H 8.692368 1.706381 3.194282
H 1.373034 6.885847 1.996343
H 6.244690 4.914659 2.974895
H 8.357067 0.599962 1.138529
H 1.533365 1.368010 6.699070
H 7.845075 3.418884 1.173663
H 5.874227 7.922224 4.159446
H 6.385906 0.195852 4.377350
H 1.486563 0.398273 0.662004
H 1.117898 7.641325 3.248113
H 2.244039 7.283948 6.685321
H 3.474109 5.210909 6.709882
H 7.515546 2.559394 3.687991
H 5.084166 7.479189 7.473206
H 6.936133 0.751576 1.433779
H 3.477655 6.873628 4.693687
H 1.245938 0.771409 2.829714
H 1.143826 4.500960 0.820006
96
Energy/monomer =  -0.31004  +-  0.00169153  eV
O 3.872813 2.444656 8.351319
O 6.710062 7.881050 1.515738
O 3.349937 0.718208 3.717942
O 8.066552 0.568540 6.591844
O 7.632528 5.821211 3.194353
O 4.541786 7.378119 3.931209
O 5.536168 2.398831 5.796491
O 3.415041 4.555091 6.295954
O 0.827404 8.121261 4.025129
O 0.032262 6.463786 6.255137
O 2.509362 7.766533 6.427790
O 2.676943 6.073433 9.000191
O 5.065417 5.590836 1.236475
O 8.037633 3.362151 7.003328
O 6.194340 3.734833 3.334416
O 3.693022 4.735270 3.351498
O 2.092318 2.072417 6.001294
O 7.880427 1.665858 1.369625
O 5.899182 5.986682 5.699013
O 4.451346 2.119818 1.835454
O 1.336367 0.416410 7.917488
O 6.459002 0.667323 3.866963
O 0.726603 8.792570 1.527287
O 4.301490 0.060637 7.548704
O 1.354202 6.056512 2.370562
O 1.650492 3.196283 2.577486
O 8.712233 6.786016 9.063479
O 3.439523 8.847459 0.984739
O 7.235384 4.203944 0.316170
O 0.434152 4.357017 4.664687
O 6.390087 7.544764 7.880857
O 1.463075 3.612520 9.023509
H 3.711032 8.980437 0.053689
H 7.915993 2.335688 6.987364
H 2.459227 1.151742 3.834611
H 2.169828 5.189270 8.840785
H 1.682978 8.876939 1.218374
H 4.500337 8.099972 3.311592
H 7.760455 7.075916 8.828512
H 7.157965 6.300305 2.535892
H 7.020634 8.672004 1.078971
H 5.459384 1.733001 6.426803
H 1.816187 7.787560 5.686520
H 4.106126 1.602582 2.591847
H 4.503847 5.151038 1.992677
H 0.248615 6.714198 7.160288
H 5.300519 2.375833 2.253998
H 4.350777 5.876479 0.573451
H 4.024231 5.617055 3.689287
H 0.785312 5.194826 5.017817
H 7.725315 9.040280 7.174730
H 8.552099 5.866084 2.941426
H 1.854097 1.059532 7.408788
H 0.026280 7.582602 4.381206
H 8.752412 4.226614 5.197055
H 3.795299 8.642882 6.974843
H 8.390807 6.006680 6.364280
H 4.025298 0.948493 7.692130
H 0.675495 3.506355 8.577866
H 3.914325 0.379560 1.457896
H 2.526941 3.540461 2.867766
H 3.889136 1.151257 4.400719
H 6.140985 6.979949 7.100116
H 1.227593 2.136897 5.504944
H 4.267938 2.367977 0.060000
H 8.583430 5.884130 0.144338
H 7.669823 3.705767 7.805134
H 8.984931 0.164011 6.693292
H 5.805992 6.283706 4.783694
H 6.019830 7.633874 0.935646
H 6.076911 3.052335 6.181781
H 2.295685 2.985455 6.194428
H 4.421397 4.152619 3.465244
H 6.378636 4.600518 0.593646
H 3.985266 3.766587 6.260495
H 2.291252 6.351995 0.670931
H 0.994822 3.442446 3.331719
H 2.872687 2.602543 8.652927
H 6.327395 3.004687 3.882773
H 1.872470 5.329911 2.602552
H 5.202332 5.388564 5.913983
H 8.765501 1.246058 1.269036
H 1.878901 8.738543 7.921382
H 7.533782 3.637290 1.033572
H 6.391335 9.001881 3.353146
H 7.278825 0.644999 4.378475
H 0.430263 8.001825 1.030041
H 1.742731 6.707775 2.944957
H 2.643015 6.790578 6.584559
H 3.576679 4.696585 7.248123
H 6.989945 4.403288 3.409230
H 5.664088 8.175590 8.009857
H 7.430067 1.410025 2.179916
H 4.256714 7.696269 4.843510
H 0.650906 8.639822 3.179381
H 1.464450 3.409072 0.813697
96
Energy/monomer =  -0.320842  +-  0.00171149  eV
O 3.498683 1.409623 8.200762
O 4.741519 7.484367 1.785524
O 3.649163 1.379152 4.071769
O 7.446713 7.982521 5.778316
O 7.290657 5.723304 4.018467
O 4.743022 6.857275 4.513148
O 6.814994 1.707497 6.861873
O 5.045764 3.673246 7.820387
O 8.570123 8.544569 2.309399
O 0.694329 6.831166 6.793863
O 1.687311 8.347906 4.657396
O 2.188176 8.424966 8.929467
O 5.463897 4.146312 1.387833
O 0.253074 2.956031 8.776329
O 5.770719 3.430867 4.928030
O 3.516433 4.719465 3.285069
O 2.048537 2.514710 5.926751
O 9.013305 1.852182 4.173330
O 8.090828 4.656424 7.115091
O 5.105609 1.106361 1.246582
O 0.132091 0.698351 6.862579
O 6.280274 0.381366 4.028498
O 7.422523 1.019684 0.170924
O 3.625313 8.191671 6.645980
O 1.348772 6.477388 1.439155
O 2.290536 3.160755 1.172620
O 8.233566 7.489526 8.919671
O 1.797654 0.691323 2.020233
O 8.441188 3.662423 2.098468
O 1.053906 4.556791 4.594293
O 5.595660 6.529777 8.418846
O 2.653086 5.046722 7.809204
H 2.044989 0.111187 1.216570
H 8.789167 2.206115 8.734107
H 3.140563 1.201018 3.221989
H 2.765402 8.200151 8.212086
H 6.953870 1.349373 8.466680
H 4.975523 7.299584 3.700820
H 7.254123 7.252414 8.790915
H 6.850176 5.882257 3.188118
H 5.051147 8.361791 1.728028
H 6.241877 0.992152 6.532025
H 1.841760 0.005230 4.217181
H 4.905249 1.915376 1.744490
H 4.608760 4.361610 1.910824
H 1.681326 6.647718 6.866979
H 6.014494 1.188883 1.021258
H 5.057802 4.008369 0.559318
H 4.049685 5.432939 3.712804
H 1.907089 4.727735 4.118929
H 7.680547 7.441202 5.044657
H 8.124806 5.319093 3.718327
H 0.806400 1.381050 6.599860
H 7.779479 8.863964 2.784753
H 0.967553 5.261968 5.271349
H 2.884009 8.353291 6.003199
H 0.426812 7.023479 7.749871
H 3.755866 9.094984 6.963304
H 3.382231 4.417963 7.855872
H 1.731369 1.567214 1.684623
H 2.451693 3.976104 1.597052
H 3.010967 1.650846 4.698033
H 5.517257 5.505699 8.322241
H 1.441819 3.196961 5.492183
H 4.168031 1.051395 8.850515
H 8.316063 7.628068 0.682351
H 9.136335 3.705117 8.178328
H 8.225388 8.467855 6.066844
H 8.593915 5.438453 6.742059
H 4.957821 7.151922 0.861995
H 7.765723 1.471720 6.713703
H 2.620183 3.147882 6.303827
H 3.891198 3.889737 3.708152
H 7.512217 3.455116 2.102038
H 5.147649 3.518101 6.852427
H 1.919995 7.521721 0.200696
H 1.371208 3.221357 0.656619
H 2.882788 1.948469 8.763849
H 6.234533 2.628473 4.768773
H 2.089190 6.622119 2.071922
H 7.294540 4.441669 6.628326
H 9.094202 2.580735 3.504197
H 0.604873 0.338404 7.609471
H 8.681168 3.653268 1.097242
H 5.333776 0.734857 4.074554
H 6.449749 9.021709 4.826991
H 7.919786 0.275418 9.118067
H 0.542437 6.617841 1.905872
H 0.892447 8.581015 5.141653
H 4.561587 2.943689 8.187712
H 6.013536 4.052757 4.248889
H 5.660477 6.706678 7.418903
H 8.175713 1.453769 3.903375
H 4.355437 7.433643 5.227071
H 0.021202 0.127365 2.208102
H 2.497941 5.382163 8.716332
96
Energy/monomer =  -0.326678  +-  0.00109341  eV
O 2.564014 3.482422 7.885848
O 3.790140 8.256928 2.079095
O 4.516950 1.720915 3.334599
O 8.956539 8.315793 5.339198
O 7.104492 5.386401 5.126920
O 5.171275 7.217522 4.254316
O 6.395192 0.716505 7.052481
O 4.202546 5.332984 6.645614
O 8.970356 7.422907 1.160653
O 0.601443 5.998854 6.992318
O 2.195519 7.164343 4.373316
O 1.989725 8.301359 7.490977
O 5.922937 5.190757 0.795240
O 0.002095 3.721039 9.027018
O 7.059396 1.869008 4.108206
O 3.872954 4.498757 4.208829
O 2.502044 1.811939 5.768383
O 0.827699 1.574397 3.294730
O 7.207717 3.499017 7.367327
O 5.016350 2.705845 0.331693
O 9.123563 0.935542 7.449943
O 7.160552 8.326834 3.144377
O 7.191363 1.210604 0.760085
O 4.244223 8.920571 6.168927
O 0.721038 5.384463 2.573159
O 2.717594 3.408380 1.870902
O 7.549049 7.065918 7.884875
O 1.267940 0.480356 0.621020
O 7.671102 4.010602 2.637767
O 0.813479 4.027174 5.056994
O 4.907750 7.485119 8.566215
O 2.764834 6.127348 0.305723
H 2.174660 0.181453 0.679021
H 8.951064 4.056800 0.679536
H 3.675937 1.596665 3.828404
H 2.441007 8.034996 6.692969
H 7.953735 1.076255 0.197776
H 4.485845 7.060178 3.588868
H 6.492289 7.006287 7.914252
H 6.270663 5.787879 4.829725
H 4.390149 8.835272 2.470637
H 6.809672 0.753763 6.144332
H 2.404572 7.628714 3.573042
H 4.451307 2.234428 0.956859
H 5.687323 4.391942 0.318881
H 0.680662 5.294025 7.652950
H 5.816954 2.149589 0.531290
H 6.225481 5.773512 0.169458
H 4.217204 4.752603 3.335539
H 1.727444 3.832546 5.098683
H 8.512698 7.558160 5.756017
H 7.496717 4.884807 4.393065
H 8.867883 1.852428 7.341738
H 8.319672 7.838620 1.792755
H 0.706054 4.886356 5.411205
H 3.628130 0.480264 6.146902
H 8.859777 6.323233 7.175562
H 4.994495 0.204386 6.583332
H 3.307475 5.370689 0.647311
H 1.090168 0.848738 1.529655
H 3.367319 3.107729 2.515620
H 5.166641 2.022007 3.998055
H 4.199704 6.870459 8.469264
H 1.759654 1.148921 5.777068
H 3.012093 3.372701 8.771740
H 7.739407 7.194905 8.872970
H 8.391915 3.606470 8.345229
H 8.864912 8.965963 6.040982
H 7.248409 4.001456 6.534881
H 4.233883 7.909217 1.305251
H 7.013036 0.134863 7.542052
H 2.398149 2.205257 6.737828
H 4.074959 5.195426 4.860101
H 7.205276 4.643581 2.048571
H 5.098896 5.080039 6.553582
H 1.615275 7.408478 7.642085
H 1.997931 3.859144 2.382409
H 1.676273 3.547596 8.196961
H 6.913178 1.031305 3.614020
H 1.113986 5.676246 3.425182
H 6.360677 2.959925 7.423226
H 0.758402 2.510098 3.234356
H 0.714709 0.814890 8.034389
H 8.533942 4.421916 2.816345
H 6.396683 7.772957 3.403844
H 7.745454 8.226670 3.950839
H 7.468818 0.871650 1.615451
H 0.394887 6.145865 2.058118
H 1.382519 7.602130 4.719833
H 3.719386 4.497039 6.856845
H 7.294846 2.628339 3.495693
H 4.582885 8.162291 7.913662
H 0.134567 1.517736 3.992503
H 4.624396 7.639892 4.994637
H 0.377696 8.132081 0.773623
H 2.310682 6.241157 1.140107
96
Energy/monomer =  -0.324692  +-  0.00163769  eV
O 3.036294 1.969932 8.818106
O 2.889196 8.786331 0.915241
O 4.011365 0.606471 3.255798
O 7.461821 8.686353 4.005243
O 6.691848 5.487449 5.420846
O 4.422843 5.968116 3.528778
O 5.776371 1.282840 7.119946
O 3.253789 4.439749 7.382660
O 8.631147 6.383097 0.374197
O 0.498328 6.171208 6.926288
O 1.457416 8.412758 4.614808
O 2.249941 8.382350 7.233488
O 5.986081 5.307316 1.276878
O 0.935346 3.688909 0.036428
O 7.159092 2.236217 4.867161
O 4.926738 3.372744 4.064369
O 3.215487 1.835303 5.739427
O 1.086034 1.785719 3.877183
O 7.482039 3.819958 7.846285
O 5.412637 2.558428 1.299439
O 0.328148 1.322757 7.159969
O 6.080556 8.355335 1.636297
O 7.386475 0.961456 0.187202
O 5.223328 8.199092 5.171986
O 1.413090 6.101506 3.226031
O 2.539358 3.343101 2.591574
O 7.694163 8.009941 6.886692
O 0.346982 0.145087 1.527075
O 8.492454 4.258494 2.644732
O 0.631464 4.127015 5.204297
O 5.296977 7.293054 7.860352
O 2.596961 5.964513 0.742281
H 1.259552 8.964954 1.559391
H 0.708436 3.554378 0.931363
H 3.700763 1.301550 3.885429
H 2.940859 8.509079 7.867665
H 8.227527 0.814647 0.605540
H 3.493501 6.056488 3.536665
H 6.927188 7.962903 7.485731
H 7.164761 5.090818 4.726625
H 3.345241 9.020419 1.773743
H 6.416822 1.727491 6.497885
H 1.262329 0.148538 4.450472
H 5.200024 2.209250 2.220178
H 5.413243 5.724444 1.952636
H 0.143662 5.670935 7.647433
H 6.118077 1.987593 0.832217
H 5.487284 4.553107 1.107178
H 4.825609 4.359641 4.175323
H 0.700178 4.756781 4.464639
H 8.501702 8.428679 3.906263
H 6.751041 6.471941 5.241957
H 0.648645 1.772001 7.936054
H 7.688823 6.117395 0.515924
H 0.604494 4.695150 6.004456
H 5.041947 8.472678 6.069293
H 8.856918 6.835906 6.795881
H 6.169478 8.515723 5.013307
H 2.240098 5.657442 9.058054
H 0.314594 0.648100 2.309103
H 3.307093 3.023383 2.979850
H 4.243080 9.095659 3.903531
H 5.297685 6.820379 8.696793
H 2.374445 2.231739 5.970652
H 3.819320 2.154907 0.137761
H 7.866166 8.966605 6.998044
H 0.101067 3.937319 8.804218
H 7.525172 0.477069 4.203239
H 7.170898 4.517124 7.251623
H 2.852287 0.386943 0.266657
H 6.196359 1.072770 7.910509
H 3.694596 1.791566 6.579935
H 4.627721 2.976691 4.835344
H 7.816773 4.326490 2.005496
H 3.974515 4.037114 7.775746
H 1.816152 7.516381 7.379138
H 2.508609 4.284988 2.804692
H 2.353008 2.532724 0.123686
H 6.706592 2.939304 4.411898
H 1.258176 6.953541 3.668342
H 7.846887 3.132203 7.292494
H 1.643263 2.313165 3.266440
H 0.866489 0.507779 7.249886
H 8.791784 5.133062 2.480100
H 5.144469 8.524858 1.796398
H 6.501176 8.375379 2.510904
H 7.002388 0.209828 0.567512
H 1.601819 6.315190 2.294931
H 1.789064 8.287041 5.548819
H 2.698093 3.697269 7.164007
H 7.988117 2.711277 5.080576
H 4.881637 6.714400 7.221671
H 0.600263 2.508319 4.467079
H 4.663436 6.579935 4.212354
H 8.738556 7.355747 0.493308
H 3.007129 6.856642 0.481076
96
Energy/monomer =  -0.320565  +-  0.00136486  eV
O 3.759771 3.449256 7.655931
O 3.420792 0.707241 9.120302
O 4.346698 1.047536 2.763101
O 7.925066 8.748962 4.910285
O 6.554047 5.654850 5.149214
O 3.738337 6.680492 3.472517
O 7.100395 1.987212 7.969180
O 3.440839 6.539467 6.326189
O 7.584853 5.897750 0.911901
O 0.905081 5.885660 7.301859
O 1.782401 8.149201 4.028428
O 2.533987 8.918657 6.366145
O 5.034811 5.254714 1.655273
O 0.504989 3.479650 8.935561
O 7.685415 2.269097 5.129061
O 5.804419 3.463411 4.035858
O 3.480856 2.371396 5.032662
O 0.752515 0.705232 2.043077
O 6.673526 4.871968 7.667438
O 5.357715 2.896995 0.838329
O 0.683150 0.555829 8.286420
O 6.397419 7.826780 2.815377
O 7.007584 0.530268 1.049114
O 5.178888 0.029217 6.811081
O 8.895929 5.735212 3.881937
O 2.189764 3.125442 2.660236
O 8.040851 7.566458 7.240409
O 0.731576 7.495723 0.822263
O 8.034551 3.604690 2.053015
O 0.912941 3.414870 5.787771
O 4.104453 6.898880 8.777512
O 2.320490 5.382133 1.111715
H 0.372289 7.984852 0.037535
H 1.197585 4.021490 0.193719
H 4.058972 1.446294 3.616967
H 3.378621 0.073536 6.706383
H 6.948920 0.259213 0.134764
H 3.016171 7.312924 3.639262
H 7.307874 6.969997 7.169262
H 7.238063 6.112054 4.670769
H 3.662285 0.916057 0.940164
H 7.130311 2.168400 7.023063
H 1.521852 8.689486 3.256729
H 5.933822 2.333643 1.400874
H 4.473688 5.474462 2.368715
H 1.238055 5.587054 8.145007
H 5.972333 2.737373 0.133455
H 5.164623 4.226530 1.466261
H 5.722794 4.395738 4.302051
H 0.604377 4.329311 5.688992
H 8.894281 8.560376 4.785091
H 6.744452 5.375627 6.065431
H 0.985638 1.471856 8.238393
H 6.775013 6.227085 1.386896
H 0.934900 3.376624 6.786582
H 5.674970 0.773311 6.545912
H 0.218355 6.552803 7.465225
H 5.417874 8.361537 6.271030
H 2.148233 6.345684 1.085455
H 0.888069 8.276127 1.361474
H 2.751944 2.483361 2.206931
H 4.709024 0.118861 2.863683
H 4.629669 6.493007 0.298519
H 2.695809 2.935548 4.871799
H 3.784617 2.754707 8.349968
H 7.864482 8.209574 6.619495
H 9.086124 3.053832 0.529792
H 7.921438 0.587248 4.874245
H 7.375864 4.163690 7.599799
H 2.454343 0.713234 0.028195
H 7.941692 1.621093 8.256890
H 3.626928 2.563651 5.970475
H 5.007526 3.007240 4.394944
H 7.289947 3.359678 2.649071
H 4.158304 6.553771 6.996580
H 2.749883 7.931431 6.406884
H 2.192232 4.003443 2.314180
H 4.604081 3.842191 7.767507
H 7.126052 2.864160 4.586463
H 0.477080 6.266500 3.727789
H 7.012117 5.236360 8.509619
H 0.778873 1.661766 1.987529
H 1.154197 0.010404 7.659906
H 7.837897 4.490989 1.588197
H 5.676894 7.347829 3.274423
H 6.972090 8.187580 3.498507
H 6.655812 8.942220 1.599213
H 8.617779 5.023503 3.233355
H 2.088183 8.773680 4.753997
H 2.719253 6.149050 6.761864
H 8.530077 2.680131 5.241265
H 4.028445 7.855639 8.766052
H 8.938700 0.580763 2.225436
H 4.057151 6.454960 4.302166
H 8.299022 6.506559 1.180162
H 3.210286 5.296411 0.620482
96
Energy/monomer =  -0.335673  +-  0.00125831  eV
O 2.727692 3.373493 8.130737
O 3.402642 0.727309 0.463006
O 3.883875 0.255888 3.064160
O 7.892672 8.245962 4.956644
O 5.933192 5.852027 4.111208
O 3.212219 5.921540 4.552963
O 6.720294 0.533326 8.094720
O 4.580339 5.467854 7.227646
O 7.924712 7.345287 1.128136
O 1.588478 6.117071 7.743981
O 1.717565 7.854119 3.983090
O 2.480221 8.449200 6.357150
O 4.849953 5.928186 1.417879
O 0.091850 2.934220 8.679284
O 8.571950 1.659755 4.810992
O 5.903774 3.225490 4.290260
O 3.315534 2.316813 5.067193
O 1.120853 1.414420 2.468635
O 7.078558 3.792561 7.163541
O 5.306951 3.487094 0.425134
O 0.549109 0.521919 7.645087
O 6.517996 9.130652 2.843330
O 7.462784 1.810186 1.229530
O 5.001988 0.032046 5.790400
O 8.891334 5.890058 4.334471
O 2.978884 3.752359 2.617737
O 8.025813 6.428557 7.734737
O 1.412773 8.299544 1.160375
O 7.837961 4.625908 2.176970
O 0.622897 3.740712 5.846035
O 4.887059 7.745928 8.627593
O 1.196275 5.744874 1.176600
H 1.027749 8.529796 0.343120
H 0.944927 3.243756 8.907021
H 3.664832 0.974636 3.621326
H 3.422033 8.420639 6.380607
H 6.913214 1.357946 0.580356
H 2.540619 6.529128 4.114027
H 7.573999 5.599415 7.593602
H 4.956795 6.015944 4.025010
H 3.733503 0.553794 1.390945
H 7.696830 0.357405 7.882411
H 2.406240 8.457599 3.759649
H 6.094998 3.194301 0.957888
H 4.133158 5.570536 1.866050
H 1.599826 5.643713 8.665267
H 5.770144 3.881677 8.845368
H 4.990195 5.116218 0.902693
H 5.960863 4.206444 4.201645
H 0.430245 4.601000 5.558323
H 8.411880 7.393478 4.803988
H 5.973943 6.177705 5.047590
H 0.629878 1.463335 7.519196
H 7.804625 7.200718 0.173597
H 1.135403 3.781537 6.689718
H 5.461419 0.394069 6.558344
H 0.623211 6.133065 7.680904
H 5.687557 8.676676 5.395239
H 0.289492 5.493637 1.161303
H 1.121405 8.913931 1.911523
H 2.349325 4.434212 2.269266
H 4.813269 0.046117 3.326763
H 4.946501 7.242756 0.295320
H 2.422668 2.720054 5.243820
H 3.489326 2.778908 8.380741
H 7.597501 7.130313 7.307261
H 8.797841 2.715326 0.334035
H 8.563081 8.884469 5.100636
H 6.785208 3.539484 6.271335
H 2.608167 0.279750 0.340630
H 6.351856 8.825494 8.319418
H 3.569715 2.038162 5.900350
H 4.901931 3.067962 4.422932
H 7.869246 3.795130 1.662952
H 4.813739 6.187951 7.891107
H 2.098838 7.726202 6.892618
H 3.681270 3.635023 1.961392
H 3.168463 4.155479 7.758169
H 7.765877 1.926337 4.335724
H 0.538984 6.071998 3.791146
H 7.945307 3.413333 7.340003
H 1.913576 1.921689 2.561132
H 1.370585 0.213132 7.057052
H 7.394463 5.295907 1.658803
H 6.728128 8.563808 2.063256
H 6.946810 8.745169 3.638904
H 7.047324 1.397947 2.024899
H 8.325524 5.439167 3.718105
H 1.594959 8.188624 4.921634
H 4.070255 5.915074 6.543093
H 9.064659 2.488604 5.102581
H 4.277622 8.496787 8.779775
H 0.636606 1.451875 3.292294
H 3.158921 5.024561 4.269638
H 8.817331 7.594903 1.359416
H 1.256460 6.697257 1.181700
96
Energy/monomer =  -0.332679  +-  0.00136902  eV
O 2.407455 3.093197 9.035392
O 3.338489 0.245858 0.546380
O 3.767178 9.057195 3.045478
O 8.194164 7.661480 5.705177
O 6.216605 5.205510 4.723611
O 3.523405 5.565178 4.501286
O 7.102388 1.095355 8.524214
O 3.880474 4.682715 7.288939
O 7.983026 7.855317 1.755545
O 1.305439 6.297113 7.330632
O 1.659900 7.814593 2.545614
O 3.228572 8.259821 6.131259
O 5.226929 6.041324 1.429226
O 8.881908 3.005131 7.785010
O 0.175358 0.642996 4.707040
O 6.761153 2.583665 4.736504
O 3.539661 2.023857 4.714605
O 0.868167 1.274572 2.077168
O 6.479387 4.362581 7.178447
O 4.245887 3.634291 2.034480
O 1.585247 1.087636 6.793487
O 6.278977 8.429105 3.586045
O 6.333508 1.569636 1.964433
O 5.486946 0.752465 6.237449
O 0.090596 5.629761 4.136694
O 1.800098 3.652380 2.686612
O 7.305982 7.052079 8.291161
O 0.394044 8.989447 8.779438
O 7.696891 4.495043 1.983826
O 1.297266 3.669285 5.746653
O 4.609957 7.843723 8.312205
O 1.062681 5.572718 0.793555
H 0.864655 0.375771 8.104719
H 0.071402 3.179282 6.911114
H 3.561916 0.755978 3.369110
H 4.085635 8.337101 6.625258
H 6.658698 1.222982 1.060173
H 3.452774 6.508847 4.692082
H 7.229090 6.081956 8.048017
H 5.266604 5.167176 4.611428
H 3.579027 0.224271 1.439427
H 7.611876 1.911581 8.471608
H 1.227989 8.687569 2.453471
H 4.831425 2.783173 1.916153
H 5.159484 6.647847 2.178635
H 1.277360 6.308920 8.305703
H 4.726371 4.368359 1.643809
H 5.068058 6.702006 0.715868
H 6.456194 2.115420 3.973233
H 1.151761 4.050523 4.811405
H 8.209398 6.903511 5.085900
H 6.310069 4.913900 5.620526
H 1.997341 1.926232 6.835379
H 7.829060 7.499693 0.863456
H 1.478256 4.593129 6.076967
H 5.918846 0.939379 7.044359
H 0.642670 7.001312 7.190182
H 5.786884 1.494090 5.606387
H 0.117985 5.706017 0.909840
H 0.585428 0.334435 0.425895
H 1.591759 4.164548 1.824796
H 4.693726 8.818325 3.206862
H 5.536224 7.840253 8.468831
H 2.809103 2.479317 5.244194
H 3.096458 3.083088 0.571235
H 7.572132 7.446846 7.420648
H 0.361568 3.040862 8.518736
H 8.633124 8.279413 5.127965
H 5.724576 4.133180 7.730288
H 2.920824 1.070428 0.312311
H 7.881776 0.399436 8.378302
H 4.132915 1.637026 5.407990
H 6.523301 3.522839 4.608510
H 7.325407 3.642605 2.244347
H 3.344200 5.432991 7.575842
H 2.796694 7.495791 6.649378
H 2.756751 3.476485 2.735383
H 2.848231 3.536836 8.313832
H 8.730646 1.369798 4.787328
H 0.673537 6.246485 3.681727
H 7.266804 3.935307 7.543645
H 1.042612 2.251591 2.117984
H 2.191695 0.297232 6.535217
H 6.924757 5.040915 2.260998
H 7.001873 8.126220 2.940119
H 6.544269 8.052833 4.407025
H 6.052774 0.768300 2.512403
H 8.772511 5.249536 3.405395
H 2.436111 8.132043 3.000066
H 3.761068 4.729227 6.327025
H 0.913069 0.798774 5.266319
H 4.232059 8.527499 8.890540
H 0.799429 0.953943 3.050233
H 3.110041 5.416253 3.628380
H 8.601917 8.570857 1.424178
H 1.389086 6.375187 1.285803
