%nprocshared=24
%mem=41GB
#p oniom(b3lyp empiricaldispersion=gd3/genecp:uff) geom=connectivity nosymm scf=(xqc,maxcyc=256)

Single point

0 1 0 1 0 1
 Cu-Cu3+1-0.00000       -1 -17.105746    0.467684   -0.044875  L
 Cu-Cu3+1-0.00000       -1 -15.501811   -1.557640   -0.021677  L
 Cu-Cu3+1-0.00000       -1 -13.874347   -3.561954   -0.000680  L
 Cu-Cu3+1-0.00000       -1 -14.885612    0.622446   -1.358844  L
 Cu-Cu3+1-0.00000       -1 -13.271699   -1.412519   -1.345788  L
 Cu-Cu3+1-0.00000       -1 -11.647829   -3.440951   -1.309290  L
 Cu-Cu3+1-0.00000       -1 -12.655908    0.755510   -2.649072  L
 Cu-Cu3+1-0.00000       -1 -11.041691   -1.287953   -2.637573  L
 Cu-Cu3+1-0.00000       -1  -9.416529   -3.319713   -2.602724  L
 Cu-Cu3+1-0.00000       -1 -10.422716    0.878687   -3.944317  L
 Cu-Cu3+1-0.00000       -1  -8.807863   -1.165520   -3.931183  L
 Cu-Cu3+1-0.00000       -1  -7.181788   -3.197224   -3.897417  L
 Cu-Cu3+1-0.00000       -1  -8.186436    1.000362   -5.239276  L
 Cu-Cu3+1-0.00000       -1  -6.570886   -1.043004   -5.225017  L
 Cu-Cu3+1-0.00000       -1  -4.944281   -3.073923   -5.190610  L
 Cu-Cu3+1-0.00000       -1  -5.947118    1.123243   -6.532590  L
 Cu-Cu3+1-0.00000       -1  -4.331485   -0.920184   -6.516880  L
 Cu-Cu3+1-0.00000       -1  -2.704560   -2.953104   -6.481768  L
 Cu-Cu3+1-0.00000       -1  -3.704257    1.244892   -7.823076  L
 Cu-Cu3+1-0.00000       -1  -2.091086   -0.800019   -7.804994  L
 Cu-Cu3+1-0.00000       -1  -0.463667   -2.826023   -7.772065  L
 Cu-Cu3+1-0.00000       -1  -1.456348    1.364587   -9.108114  L
 Cu-Cu3+1-0.00000       -1   0.161278   -0.655517   -9.098544  L
 Cu-Cu3+1-0.00000       -1   1.778463   -2.675923   -9.062445  L
 Cu-Cu3+1-0.00000       -1 -14.888698    0.650274    1.270369  L
 Cu-Cu3+1-0.00000       -1 -13.275099   -1.385257    1.303012  L
 Cu-Cu3+1-0.00000       -1 -11.651586   -3.414419    1.310721  L
 Cu-Cu3+1-0.00000       -1 -12.650848    0.808553   -0.043141  L
 Cu-Cu3+1-0.00000       -1 -11.029185   -1.238093   -0.020356  L
 Cu-Cu3+1-0.00000       -1  -9.410914   -3.293686    0.002462  L
 Cu-Cu3+1-0.00000       -1 -10.416313    0.936698   -1.337779  L
 Cu-Cu3+1-0.00000       -1  -8.795086   -1.116865   -1.314125  L
 Cu-Cu3+1-0.00000       -1  -7.175323   -3.174285   -1.292222  L
 Cu-Cu3+1-0.00000       -1  -8.181042    1.058611   -2.633363  L
 Cu-Cu3+1-0.00000       -1  -6.559298   -0.994202   -2.608239  L
 Cu-Cu3+1-0.00000       -1  -4.939015   -3.052100   -2.586428  L
 Cu-Cu3+1-0.00000       -1 -12.662809    0.808820    2.563678  L
 Cu-Cu3+1-0.00000       -1 -11.048933   -1.235058    2.597445  L
 Cu-Cu3+1-0.00000       -1  -9.424142   -3.266690    2.607710  L
 Cu-Cu3+1-0.00000       -1  -7.179620   -3.147219    1.301030  L
 Cu-Cu3+1-0.00000       -1  -6.561886   -0.969192   -0.017457  L
 Cu-Cu3+1-0.00000       -1  -4.941656   -3.026552    0.006049  L
 Cu-Cu3+1-0.00000       -1  -7.192937   -3.118192    3.906252  L
 Cu-Cu3+1-0.00000       -1  -4.946341   -2.999408    2.598440  L
 Cu-Cu3+1-0.00000       -1   8.496598   -2.233178   -5.182769  L
 Cu-Cu3+1-0.00000       -1  -6.585454   -0.937367    5.191585  L
 Cu-Cu3+1-0.00000       -1  -4.958486   -2.969240    5.202256  L
 Cu-Cu3+1-0.00000       -1   8.484771   -2.238622   -2.576685  L
 Cu-Cu3+1-0.00000       -1   7.489560    1.990957   -3.928310  L
 Cu-Cu3+1-0.00000       -1   9.114993   -0.040348   -3.917613  L
 Cu-Cu3+1-0.00000       -1  10.730073   -2.082823   -3.886567  L
 Cu-Cu3+1-0.00000       -1  -4.349916   -0.788764    6.486970  L
 Cu-Cu3+1-0.00000       -1  -2.722550   -2.821053    6.497560  L
 Cu-Cu3+1-0.00000       -1  -0.475652   -2.702465    5.189373  L
 Cu-Cu3+1-0.00000       -1   1.765560   -2.581682    3.896024  L
 Cu-Cu3+1-0.00000       -1   4.004858   -2.459671    2.604902  L
 Cu-Cu3+1-0.00000       -1   6.242840   -2.338199    1.311707  L
 Cu-Cu3+1-0.00000       -1   8.479858   -2.214478    0.016875  L
 Cu-Cu3+1-0.00000       -1   9.094975   -0.036975   -1.300237  L
 Cu-Cu3+1-0.00000       -1  10.716418   -2.090165   -1.278226  L
 Cu-Cu3+1-0.00000       -1   9.721019    2.140443   -2.630570  L
 Cu-Cu3+1-0.00000       -1  11.345172    0.107980   -2.620362  L
 Cu-Cu3+1-0.00000       -1  12.958741   -1.937010   -2.586341  L
 Cu-Cu3+1-0.00000       -1  -3.725933    1.402872    7.750794  L
 Cu-Cu3+1-0.00000       -1  -2.112712   -0.641551    7.778366  L
 Cu-Cu3+1-0.00000       -1  -0.485528   -2.668111    7.791495  L
 Cu-Cu3+1-0.00000       -1  -1.482146    1.555489    6.436245  L
 Cu-Cu3+1-0.00000       -1   0.139287   -0.497740    6.455046  L
 Cu-Cu3+1-0.00000       -1   1.760715   -2.550946    6.482630  L
 Cu-Cu3+1-0.00000       -1   0.758299    1.681558    5.146802  L
 Cu-Cu3+1-0.00000       -1   2.379444   -0.376708    5.168441  L
 Cu-Cu3+1-0.00000       -1   4.001959   -2.429898    5.196049  L
 Cu-Cu3+1-0.00000       -1   2.997766    1.802509    3.855951  L
 Cu-Cu3+1-0.00000       -1   4.618200   -0.255214    3.878158  L
 Cu-Cu3+1-0.00000       -1   6.240588   -2.308007    3.903909  L
 Cu-Cu3+1-0.00000       -1   8.477271   -2.184782    2.609944  L
 Cu-Cu3+1-0.00000       -1  10.712888   -2.063468    1.314573  L
 Cu-Cu3+1-0.00000       -1  11.325626    0.111085   -0.003092  L
 Cu-Cu3+1-0.00000       -1  12.947126   -1.935973    0.020252  L
 Cu-Cu3+1-0.00000       -1  11.948651    2.287058   -1.333744  L
 Cu-Cu3+1-0.00000       -1  13.571764    0.257412   -1.326683  L
 Cu-Cu3+1-0.00000       -1  15.185175   -1.777730   -1.293961  L
 Cu-Cu3+1-0.00000       -1  -1.481811    1.549531    9.039296  L
 Cu-Cu3+1-0.00000       -1   0.135351   -0.470506    9.075337  L
 Cu-Cu3+1-0.00000       -1   1.752865   -2.490728    9.085336  L
 Cu-Cu3+1-0.00000       -1   0.760325    1.699677    7.748199  L
 Cu-Cu3+1-0.00000       -1   2.387637   -0.326960    7.781607  L
 Cu-Cu3+1-0.00000       -1   4.000790   -2.371786    7.799916  L
 Cu-Cu3+1-0.00000       -1   3.001305    1.826010    6.458976  L
 Cu-Cu3+1-0.00000       -1   4.628357   -0.205732    6.494013  L
 Cu-Cu3+1-0.00000       -1   6.243769   -2.248791    6.509884  L
 Cu-Cu3+1-0.00000       -1   5.240971    1.948400    5.167248  L
 Cu-Cu3+1-0.00000       -1   6.867330   -0.083414    5.201775  L
 Cu-Cu3+1-0.00000       -1   8.482589   -2.127617    5.215943  L
 Cu-Cu3+1-0.00000       -1   9.104865    0.038452    3.908989  L
 Cu-Cu3+1-0.00000       -1  10.718822   -2.006939    3.920639  L
 Cu-Cu3+1-0.00000       -1  11.338317    0.160583    2.614196  L
 Cu-Cu3+1-0.00000       -1  12.952733   -1.881731    2.626747  L
 Cu-Cu3+1-0.00000       -1  11.945039    2.313697    1.286213  L
 Cu-Cu3+1-0.00000       -1  13.568307    0.284959    1.322302  L
 Cu-Cu3+1-0.00000       -1  15.181602   -1.751681    1.335025  L
 Cu-Cu3+1-0.00000       -1  14.171585    2.433958   -0.023032  L
 Cu-Cu3+1-0.00000       -1  15.798552    0.429283   -0.000746  L
 Cu-Cu3+1-0.00000       -1  17.402099   -1.596227    0.022013  L
 Cu-Cu3+1-0.00000       -1   3.000051    1.779665    1.264716  L
 Cu-Cu3+1-0.00000       -1   4.621467   -0.278560    1.287876  L
 Cu-Cu3+1-0.00000       -1   2.382686   -0.400885    2.579689  L
 Cu-Cu3+1-0.00000       -1   0.760842    1.656633    2.557397  L
 Cu-Cu3+1-0.00000       -1   0.142733   -0.523825    3.871637  L
 Cu-Cu3+1-0.00000       -1  -1.479235    1.534433    3.849733  L
 Cu-Cu3+1-0.00000       -1  -2.097521   -0.644952    5.164749  L
 Cu-Cu3+1-0.00000       -1  -3.719534    1.408585    5.146162  L
 Cu-Cu3+1-0.00000       -1   0.782039    1.541382   -7.814439  L
 Cu-Cu3+1-0.00000       -1  -1.464449    1.424068   -6.505730  L
 Cu-Cu3+1-0.00000       -1   2.408945   -0.485018   -7.801181  L
 Cu-Cu3+1-0.00000       -1   0.157162   -0.629161   -6.477831  L
 Cu-Cu3+1-0.00000       -1  -2.082853   -0.750398   -5.191514  L
 Cu-Cu3+1-0.00000       -1  -3.705251    1.303448   -5.218653  L
 Cu-Cu3+1-0.00000       -1  -4.321540   -0.872241   -3.900774  L
 Cu-Cu3+1-0.00000       -1  -5.943891    1.180476   -3.927257  L
 Cu-Cu3+1-0.00000       -1  -5.946642    1.212132   -1.334955  L
 Cu-Cu3+1-0.00000       -1  -4.324586   -0.846461   -1.310614  L
 Cu-Cu3+1-0.00000       -1  -4.327956   -0.821588    1.280693  L
 Cu-Cu3+1-0.00000       -1  -5.949484    1.236196    1.258097  L
 Cu-Cu3+1-0.00000       -1  -5.954430    1.259718    3.850491  L
 Cu-Cu3+1-0.00000       -1  -4.332658   -0.792774    3.870607  L
 Cu-Cu3+1-0.00000       -1   5.255572    1.842992   -5.225786  L
 Cu-Cu3+1-0.00000       -1   5.243100    1.872210   -2.621751  L
 Cu-Cu3+1-0.00000       -1   5.238337    1.900959   -0.029351  L
 Cu-Cu3+1-0.00000       -1   6.246208   -2.364452   -1.281267  L
 Cu-Cu3+1-0.00000       -1   6.250866   -2.386986   -3.873864  L
 Cu-Cu3+1-0.00000       -1   6.261682   -2.380594   -6.480534  L
 Cu-Cu3+1-0.00000       -1   6.881752   -0.189136   -5.214732  L
 Cu-Cu3+1-0.00000       -1   6.862789   -0.185794   -2.597678  L
 Cu-Cu3+1-0.00000       -1   4.007863   -2.484666    0.013552  L
 Cu-Cu3+1-0.00000       -1   6.858148   -0.157483   -0.006040  L
 Cu-Cu3+1-0.00000       -1   4.016037   -2.534915   -5.169265  L
 Cu-Cu3+1-0.00000       -1   4.011882   -2.511181   -2.578307  L
 Cu-Cu3+1-0.00000       -1   1.772391   -2.634087   -1.283539  L
 Cu-Cu3+1-0.00000       -1   1.775918   -2.660193   -3.873013  L
 Cu-Cu3+1-0.00000       -1   4.022450   -2.529372   -7.774006  L
 Cu-Cu3+1-0.00000       -1  -0.464474   -2.782983   -2.580377  L
 Cu-Cu3+1-0.00000       -1  -2.703718   -2.904860   -1.288062  L
 Cu-Cu3+1-0.00000       -1  -0.467234   -2.757704    0.009700  L
 Cu-Cu3+1-0.00000       -1   1.768836   -2.608084    1.306464  L
 Cu-Cu3+1-0.00000       -1  -0.461322   -2.808776   -5.169970  L
 Cu-Cu3+1-0.00000       -1   1.778836   -2.681486   -6.459070  L
 Cu-Cu3+1-0.00000       -1  -2.700958   -2.929435   -3.878820  L
 Cu-Cu3+1-0.00000       -1  -0.471383   -2.730519    2.599999  L
 Cu-Cu3+1-0.00000       -1  -2.706739   -2.879972    1.303286  L
 Cu-Cu3+1-0.00000       -1  -2.711787   -2.850253    3.894532  L
 Cu-Cu3+1-0.00000       -1  -5.965101    1.254429    6.457173  L
 Cu-Cu3+1-0.00000       -1  -8.200097    1.106840    5.159417  L
 Cu-Cu3+1-0.00000       -1 -10.433409    0.956618    3.863062  L
 Cu-Cu3+1-0.00000       -1  -6.566368   -0.942260    2.574324  L
 Cu-Cu3+1-0.00000       -1  -8.818151   -1.085924    3.893870  L
 Cu-Cu3+1-0.00000       -1 -10.420374    0.962280    1.254789  L
 Cu-Cu3+1-0.00000       -1  -8.798910   -1.089735    1.276740  L
 Cu-Cu3+1-0.00000       -1  -8.182562    1.088412   -0.038922  L
 Cu-Cu3+1-0.00000       -1   5.235559    1.925386    2.563549  L
 Cu-Cu3+1-0.00000       -1   7.478785    2.070156    3.873816  L
 Cu-Cu3+1-0.00000       -1   9.713858    2.192391    2.579679  L
 Cu-Cu3+1-0.00000       -1   9.707700    2.167152   -0.025583  L
 Cu-Cu3+1-0.00000       -1   6.855691   -0.132410    2.585425  L
 Cu-Cu3+1-0.00000       -1   9.091440   -0.009976    1.291174  L
 Cu-Cu3+1-0.00000       -1   7.476179    2.019446   -1.323807  L
 Cu-Cu3+1-0.00000       -1  -8.187932    1.112287    2.553172  L
 Cu-Cu3+1-0.00000       -1   7.472322    2.047351    1.269276  L
 Cu-Cu3+1-0.00000       -1  -3.708575    1.333424   -2.627956  H
 Cu-Cu3+1-0.00000       -1  -3.711013    1.358574   -0.036342  H
 Cu-Cu3+1-0.00000       -1  -3.715389    1.386323    2.555172  H
 Cu-Cu3+1-0.00000       -1  -1.475527    1.506767    1.260188  H
 Cu-Cu3+1-0.00000       -1  -2.093505   -0.672679    2.576394  H
 Cu-Cu3+1-0.00000       -1  -2.088914   -0.698989   -0.013268  H
 Cu-Cu3+1-0.00000       -1   0.146759   -0.550522    1.283162  H
 Cu-Cu3+1-0.00000       -1   0.149954   -0.576568   -1.306473  H
 Cu-Cu3+1-0.00000       -1  -2.086117   -0.724499   -2.602947  H
 Cu-Cu3+1-0.00000       -1  -1.468795    1.455002   -3.919531  H
 Cu-Cu3+1-0.00000       -1   0.153734   -0.602689   -3.894860  H
 Cu-Cu3+1-0.00000       -1   2.394147   -0.480258   -5.187875  H
 Cu-Cu3+1-0.00000       -1   0.772000    1.576779   -5.212667  H
 Cu-Cu3+1-0.00000       -1   3.019441    1.695155   -6.521095  H
 Cu-Cu3+1-0.00000       -1   4.646323   -0.337728   -6.510481  H
 Cu-Cu3+1-0.00000       -1   3.008274    1.725306   -3.917735  H
 Cu-Cu3+1-0.00000       -1   4.628971   -0.333076   -3.894251  H
 Cu-Cu3+1-0.00000       -1   2.389944   -0.453528   -2.599576  H
 Cu-Cu3+1-0.00000       -1   0.768248    1.602902   -2.622898  H
 Cu-Cu3+1-0.00000       -1   0.763899    1.630414   -0.032702  H
 Cu-Cu3+1-0.00000       -1   2.385968   -0.427304   -0.009812  H
 Cu-Cu3+1-0.00000       -1   4.624688   -0.305382   -1.303591  H
 Cu-Cu3+1-0.00000       -1   3.003639    1.753209   -1.326545  H
 Cu-Cu3+1-0.00000       -1  -1.472421    1.483490   -1.329296  H
 C-C_1            0   -1.64684200    3.46403500   -1.65655400 H
 O-O_1            0   -1.68116100    4.61027200   -1.66904300 H

 1 2 1.0 4 1.0 25 1.0
 2 3 1.0 4 1.0 5 1.0 25 1.0 26 1.0
 3 5 1.0 6 1.0 26 1.0 27 1.0
 4 5 1.0 7 1.0 25 1.0 28 1.0
 5 6 1.0 7 1.0 8 1.0 26 1.0 28 1.0 29 1.0
 6 8 1.0 9 1.0 27 1.0 29 1.0 30 1.0
 7 8 1.0 10 1.0 28 1.0 31 1.0
 8 9 1.0 10 1.0 11 1.0 29 1.0 32 1.0
 9 11 1.0 12 1.0 30 1.0 32 1.0 33 1.0
 10 11 1.0 13 1.0 31 1.0 34 1.0
 11 12 1.0 13 1.0 14 1.0 32 1.0 35 1.0
 12 14 1.0 15 1.0 33 1.0 35 1.0 36 1.0
 13 14 1.0 16 1.0 34 1.0 120 1.0
 14 15 1.0 16 1.0 17 1.0 35 1.0 119 1.0 120 1.0
 15 17 1.0 18 1.0 36 1.0 119 1.0 148 1.0
 16 17 1.0 19 1.0 118 1.0 120 1.0
 17 18 1.0 19 1.0 20 1.0 117 1.0 118 1.0 119 1.0
 18 20 1.0 21 1.0 117 1.0 146 1.0 148 1.0
 19 20 1.0 22 1.0 114 1.0 118 1.0
 20 21 1.0 22 1.0 23 1.0 116 1.0 117 1.0
 21 23 1.0 24 1.0 116 1.0 146 1.0 147 1.0
 22 23 1.0 113 1.0 114 1.0
 23 24 1.0 113 1.0 115 1.0 116 1.0
 24 115 1.0 141 1.0 147 1.0
 25 26 1.0 28 1.0 37 1.0
 26 27 1.0 28 1.0 29 1.0 37 1.0 38 1.0
 27 29 1.0 30 1.0 38 1.0 39 1.0
 28 29 1.0 31 1.0 37 1.0 157 1.0
 29 30 1.0 31 1.0 32 1.0 38 1.0 157 1.0 158 1.0
 30 32 1.0 33 1.0 39 1.0 40 1.0 158 1.0
 31 32 1.0 34 1.0 157 1.0 159 1.0
 32 33 1.0 34 1.0 35 1.0 41 1.0 158 1.0 159 1.0
 33 35 1.0 36 1.0 40 1.0 41 1.0 42 1.0
 34 35 1.0 120 1.0 121 1.0 159 1.0
 35 36 1.0 41 1.0 119 1.0 120 1.0 121 1.0 122 1.0
 36 42 1.0 119 1.0 122 1.0 143 1.0 148 1.0
 37 38 1.0 154 1.0 157 1.0
 38 39 1.0 154 1.0 156 1.0 158 1.0
 39 40 1.0 43 1.0 156 1.0 158 1.0
 40 41 1.0 42 1.0 43 1.0 44 1.0 155 1.0 158 1.0
 41 42 1.0 121 1.0 122 1.0 123 1.0 124 1.0 155 1.0 158 1.0 159 1.0
 42 44 1.0 122 1.0 123 1.0 143 1.0 150 1.0
 43 44 1.0 46 1.0 47 1.0 155 1.0 156 1.0
 44 47 1.0 123 1.0 126 1.0 150 1.0 151 1.0 155 1.0
 45 48 1.0 50 1.0 51 1.0 131 1.0 132 1.0 133 1.0
 46 47 1.0 52 1.0 126 1.0 152 1.0 153 1.0 155 1.0 156 1.0
 47 52 1.0 53 1.0 126 1.0 151 1.0
 48 51 1.0 58 1.0 59 1.0 60 1.0 130 1.0 131 1.0 134 1.0
 49 50 1.0 61 1.0 127 1.0 128 1.0 133 1.0 134 1.0 166 1.0
 50 51 1.0 59 1.0 61 1.0 62 1.0 133 1.0 134 1.0
 51 60 1.0 62 1.0 63 1.0
 52 53 1.0 64 1.0 65 1.0 111 1.0 126 1.0 152 1.0
 53 54 1.0 65 1.0 66 1.0 111 1.0 151 1.0
 54 55 1.0 66 1.0 68 1.0 69 1.0 109 1.0 111 1.0 149 1.0 151 1.0
 55 56 1.0 69 1.0 71 1.0 72 1.0 107 1.0 109 1.0 145 1.0 149 1.0
 56 57 1.0 72 1.0 74 1.0 75 1.0 106 1.0 107 1.0 135 1.0 145 1.0
 57 58 1.0 75 1.0 76 1.0 106 1.0 130 1.0 135 1.0 136 1.0 164 1.0
 58 59 1.0 60 1.0 76 1.0 77 1.0 130 1.0 136 1.0 165 1.0
 59 60 1.0 61 1.0 62 1.0 78 1.0 134 1.0 136 1.0 163 1.0 165 1.0 166 1.0
 60 63 1.0 77 1.0 78 1.0 79 1.0
 61 62 1.0 80 1.0 163 1.0 166 1.0
 62 63 1.0 78 1.0 80 1.0 81 1.0
 63 79 1.0 81 1.0 82 1.0
 64 65 1.0 67 1.0 83 1.0 112 1.0 152 1.0
 65 66 1.0 68 1.0 83 1.0 84 1.0 111 1.0
 66 68 1.0 69 1.0 84 1.0 85 1.0
 67 68 1.0 70 1.0 83 1.0 86 1.0 110 1.0 111 1.0 112 1.0
 68 69 1.0 70 1.0 71 1.0 84 1.0 86 1.0 87 1.0 109 1.0 111 1.0
 69 71 1.0 72 1.0 85 1.0 88 1.0
 70 71 1.0 73 1.0 86 1.0 89 1.0 108 1.0 109 1.0 110 1.0
 71 72 1.0 73 1.0 74 1.0 87 1.0 89 1.0 90 1.0 107 1.0 109 1.0
 72 74 1.0 75 1.0 88 1.0 91 1.0
 73 74 1.0 89 1.0 92 1.0 105 1.0 107 1.0 108 1.0 160 1.0
 74 75 1.0 90 1.0 92 1.0 93 1.0 106 1.0 107 1.0 160 1.0 164 1.0
 75 76 1.0 91 1.0 94 1.0 164 1.0
 76 77 1.0 94 1.0 96 1.0 164 1.0 165 1.0
 77 78 1.0 79 1.0 96 1.0 98 1.0 165 1.0
 78 79 1.0 80 1.0 81 1.0 97 1.0 99 1.0 100 1.0 163 1.0 165 1.0
 79 81 1.0 82 1.0 98 1.0 100 1.0 101 1.0
 80 81 1.0 99 1.0 102 1.0 163 1.0
 81 82 1.0 100 1.0 102 1.0 103 1.0
 82 101 1.0 103 1.0 104 1.0
 83 84 1.0 86 1.0
 84 85 1.0 86 1.0 87 1.0
 85 87 1.0 88 1.0
 86 87 1.0 89 1.0
 87 88 1.0 89 1.0 90 1.0
 88 90 1.0 91 1.0
 89 90 1.0 92 1.0
 90 91 1.0 92 1.0 93 1.0
 91 93 1.0 94 1.0
 92 93 1.0 160 1.0 161 1.0
 93 94 1.0 95 1.0 161 1.0 164 1.0
 94 95 1.0 96 1.0
 95 96 1.0 97 1.0 161 1.0 162 1.0 164 1.0 165 1.0
 96 97 1.0 98 1.0
 97 98 1.0 99 1.0 100 1.0 162 1.0 165 1.0
 98 100 1.0 101 1.0
 99 100 1.0 102 1.0 162 1.0 163 1.0
 100 101 1.0 102 1.0 103 1.0
 101 103 1.0 104 1.0
 102 103 1.0
 103 104 1.0
 104
 105 106 1.0 107 1.0 108 1.0 129 1.0 160 1.0
 106 107 1.0 129 1.0 135 1.0 136 1.0 160 1.0 164 1.0
 107 108 1.0 109 1.0 145 1.0
 108 109 1.0 110 1.0
 109 110 1.0 111 1.0 149 1.0
 110 111 1.0 112 1.0
 111 112 1.0 126 1.0 151 1.0
 112 125 1.0 126 1.0 152 1.0
 113 114 1.0 115 1.0 116 1.0
 114 116 1.0 117 1.0 118 1.0
 115 116 1.0 141 1.0
 116 117 1.0 146 1.0 147 1.0
 117 118 1.0 119 1.0 146 1.0 148 1.0
 118 119 1.0 120 1.0
 119 120 1.0 122 1.0 148 1.0
 120 121 1.0
 121 122 1.0 124 1.0 159 1.0
 122 123 1.0 143 1.0
 123 124 1.0 126 1.0 150 1.0 155 1.0
 124 125 1.0 155 1.0 159 1.0 167 1.0
 125 126 1.0 152 1.0 153 1.0 155 1.0 167 1.0
 126 151 1.0 155 1.0
 127 128 1.0 133 1.0
 128 129 1.0 134 1.0 166 1.0
 129 136 1.0 160 1.0 166 1.0 168 1.0
 130 131 1.0 134 1.0 135 1.0 136 1.0 138 1.0
 131 132 1.0 134 1.0 137 1.0 138 1.0
 132 133 1.0 137 1.0 141 1.0
 133 134 1.0
 134 136 1.0 166 1.0
 135 138 1.0 139 1.0 145 1.0
 136 164 1.0 165 1.0 166 1.0 168 1.0
 137 138 1.0 140 1.0 141 1.0 147 1.0
 138 139 1.0 140 1.0
 139 140 1.0 142 1.0 144 1.0 145 1.0
 140 142 1.0 146 1.0 147 1.0
 141 147 1.0
 142 143 1.0 144 1.0 146 1.0 148 1.0
 143 144 1.0 148 1.0 150 1.0
 144 145 1.0 149 1.0 150 1.0
 145 149 1.0
 146 147 1.0 148 1.0
 147
 148
 149 150 1.0 151 1.0
 150 151 1.0
 151
 152 153 1.0
 153 154 1.0 156 1.0 167 1.0
 154 156 1.0 157 1.0 167 1.0
 155 156 1.0 158 1.0 167 1.0
 156 158 1.0
 157 158 1.0 159 1.0 167 1.0
 158 159 1.0 167 1.0
 159 167 1.0
 160 161 1.0 164 1.0 168 1.0
 161 162 1.0 164 1.0 168 1.0
 162 163 1.0 165 1.0 168 1.0
 163 165 1.0 166 1.0 168 1.0
 164 165 1.0 168 1.0
 165 168 1.0
 166 168 1.0
 167
 168
 169
 170
 171
 172
 173
 174
 175
 176
 177
 178
 179
 180
 181
 182
 183
 184
 185
 186
 187
 188
 189
 190
 191
 192
 193 194 3.0
 194

-C -H -N -S -O 0
6-311+G(d,p)
****
-Fe -Cu 0
LanL2DZ
****

-Fe -Cu
LanL2DZ



