   62
scf done: -4990.610083
Cu    -1.269116     0.778161     1.165898
Cu     2.435103    -0.315586     1.470757
 N     0.119112     0.438322     2.513019
 O    -1.481073    -0.083138    -1.841183
 O     0.679015    -0.587485    -0.378331
 N    -1.958246     2.153781    -0.062392
 N    -2.664076    -0.568000     0.795821
 N     3.369774    -1.274893     0.008818
 N     2.428174     1.436236     0.511187
 C    -1.730899     3.449202     0.221197
 H    -1.139523     3.651499     1.109390
 C    -2.226563     4.481687    -0.578114
 H    -2.019262     5.513639    -0.312742
 C    -2.986169     4.148647    -1.704108
 H    -3.391963     4.924683    -2.347636
 C    -3.210571     2.795321    -1.998305
 H    -3.780626     2.501428    -2.874477
 C    -2.678609     1.819199    -1.157747
 C    -2.821283     0.340552    -1.483125
 H    -3.484673     0.238972    -2.347489
 C    -3.388805    -0.492336    -0.344615
 C    -4.571347    -1.212506    -0.500738
 H    -5.131714    -1.138379    -1.427874
 C    -5.009768    -2.043255     0.540372
 H    -5.929069    -2.613542     0.436984
 C    -4.235119    -2.142545     1.700502
 H    -4.520699    -2.786499     2.526355
 C    -3.066733    -1.382479     1.789819
 H    -2.436026    -1.416734     2.673224
 C    -1.147357    -1.415113    -1.687567
 C    -1.865247    -2.475628    -2.249226
 H    -2.743394    -2.276086    -2.857328
 C    -1.441808    -3.792912    -2.016974
 H    -2.002618    -4.616891    -2.450658
 C    -0.308454    -4.050828    -1.230746
 H     0.008550    -5.073783    -1.046403
 C     0.421767    -2.987149    -0.681666
 H     1.297982    -3.160528    -0.063702
 C    -0.001833    -1.678911    -0.916731
 C     4.412052    -2.112099     0.138216
 H     4.730510    -2.337639     1.151868
 C     5.055860    -2.668343    -0.972161
 H     5.893016    -3.343674    -0.825164
 C     4.593429    -2.339574    -2.250730
 H     5.065829    -2.759967    -3.134658
 C     3.500412    -1.468540    -2.378342
 H     3.101865    -1.205510    -3.353710
 C     2.914834    -0.952159    -1.226279
 C     1.693265    -0.042099    -1.272091
 H     1.303751     0.011057    -2.291703
 C     1.968867     1.355900    -0.758371
 C     1.702837     2.493129    -1.517228
 H     1.313356     2.395041    -2.526019
 C     1.936220     3.752827    -0.946265
 H     1.737396     4.657394    -1.515005
 C     2.419957     3.827928     0.364681
 H     2.614002     4.781140     0.846275
 C     2.647918     2.640036     1.066051
 H     3.006814     2.644857     2.090826
 O    -0.043500     1.723769     2.496577
 N     1.254079    -0.014762     3.061182
 O     1.439766    -1.304214     2.838805
