   62
scf done: -4990.636956
Cu     1.244601    -0.845444     1.235851
Cu    -1.882002    -0.975933     0.904720
 N    -0.516345    -1.950798     3.468809
 O     1.223545     0.884651    -0.905973
 O    -1.306435     1.532297    -0.077333
 N     2.067160    -1.759234    -0.322424
 N     2.761103     0.383499     1.420450
 N    -3.583897    -0.049367     0.417639
 N    -1.407839    -1.155291    -1.052198
 C     2.065188    -3.096388    -0.444752
 H     1.591632    -3.651460     0.358934
 C     2.638804    -3.727998    -1.551098
 H     2.627728    -4.811392    -1.616806
 C     3.210260    -2.935848    -2.553247
 H     3.655963    -3.394403    -3.431833
 C     3.200978    -1.539891    -2.413875
 H     3.634453    -0.897752    -3.174438
 C     2.624650    -0.982815    -1.274144
 C     2.609712     0.513122    -1.013455
 H     3.093308     1.018583    -1.853746
 C     3.340818     0.841805     0.286012
 C     4.523095     1.575409     0.316501
 H     4.968878     1.926745    -0.609352
 C     5.117258     1.856889     1.555284
 H     6.039658     2.429460     1.603742
 C     4.500293     1.399780     2.724596
 H     4.917293     1.600966     3.706260
 C     3.320385     0.660246     2.613646
 H     2.811158     0.274171     3.492140
 C     0.912647     2.228621    -0.790140
 C     1.802488     3.275231    -1.072026
 H     2.813456     3.074965    -1.406871
 C     1.390037     4.608728    -0.937921
 H     2.095759     5.404418    -1.162177
 C     0.089185     4.913977    -0.518765
 H    -0.228048     5.947123    -0.406781
 C    -0.803307     3.870139    -0.241758
 H    -1.820878     4.065714     0.088393
 C    -0.399375     2.539033    -0.376642
 C    -4.759806    -0.331937     1.005597
 H    -4.732797    -1.060140     1.809969
 C    -5.953796     0.275561     0.608031
 H    -6.881771     0.013637     1.106804
 C    -5.915809     1.214282    -0.428698
 H    -6.824532     1.708645    -0.761997
 C    -4.684700     1.515534    -1.029006
 H    -4.614729     2.247781    -1.827882
 C    -3.538082     0.861867    -0.580370
 C    -2.171742     1.144699    -1.176110
 H    -2.251236     1.962766    -1.896932
 C    -1.588977    -0.083956    -1.851157
 C    -1.236073    -0.106989    -3.199137
 H    -1.382378     0.776000    -3.813925
 C    -0.684230    -1.280749    -3.731940
 H    -0.394928    -1.326093    -4.778602
 C    -0.512165    -2.390999    -2.897646
 H    -0.094685    -3.322361    -3.266883
 C    -0.890204    -2.285244    -1.556453
 H    -0.775274    -3.108486    -0.858783
 O    -0.285099    -1.759080     1.503053
 N    -1.601649    -1.529429     3.592414
 O    -2.511798    -1.011274     2.870676
