XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	-0.597842 0.227237 0.816160
Cu	-1.114690 0.394531 -1.994766
O	5.622018 4.289631 -2.377085
O	-7.206685 3.164730 -2.586921
O	0.982411 1.363958 0.819238
O	-1.942942 1.681792 0.807244
O	-6.105930 5.795326 3.164162
O	6.994689 0.200689 2.234793
O	5.029353 -0.397042 3.112926
O	-4.578085 4.407047 4.078884
O	1.152798 2.838304 -0.946384
O	-2.797756 1.208206 -1.270495
O	-8.260784 4.508868 -1.060947
O	7.391990 2.958470 -1.812136
O	-4.836207 -4.126835 3.276014
O	3.855837 -3.323469 2.371186
O	-1.834605 -1.376966 -1.636610
O	0.811764 -0.184383 -2.045201
O	7.214338 0.076810 -1.751470
O	-5.283862 -6.625120 -2.628311
O	-4.062497 -5.091694 -3.814189
O	5.631259 0.769120 -3.254019
O	-2.053488 -1.071252 0.625989
O	0.553601 -1.217789 -0.027743
O	6.022393 -3.469244 1.805553
O	-5.435193 -6.144649 2.466514
O	-0.021788 -0.597893 2.718948
O	-0.588129 2.187890 -2.562352
H	-0.554050 -1.374132 2.959830
H	0.148478 2.546537 -1.921323
H	-1.277736 2.834131 -2.783970
H	0.948123 -0.779919 2.816028
H	6.969005 1.824217 0.450984
H	-7.084174 4.885558 1.007650
H	3.462780 3.468163 -1.462369
H	-4.999847 2.249974 -1.700915
H	-3.259391 3.170818 2.102734
H	3.005954 0.855752 1.893461
H	-5.358664 -6.104512 -0.217571
H	6.497163 -1.687571 -0.259391
H	-3.403214 -2.774274 1.745875
H	2.365156 -2.529254 0.689511
H	3.331350 0.016255 -2.630515
H	-3.035821 -3.325777 -2.510755
C	6.216489 3.322567 -1.622014
C	-7.224463 3.707610 -1.474385
C	1.624618 2.158240 0.017926
C	-2.839537 1.779381 -0.111459
C	-5.349147 4.836565 3.019646
C	5.749921 0.344338 2.263240
C	-4.899479 -4.885824 2.309280
C	4.796897 -3.052768 1.570669
C	-2.276081 -1.707634 -0.475645
C	1.251898 -0.899459 -1.065085
C	5.955077 0.061100 -2.288130
C	-4.586726 -5.601181 -2.653444
C	5.318753 2.748047 -0.595296
C	-6.160476 3.579554 -0.450073
C	3.111106 2.188309 0.231729
C	-4.027161 2.629919 0.190225
C	-5.213614 4.090219 1.728463
C	5.076436 1.275438 1.320976
C	-4.408942 -4.505861 0.945701
C	4.476485 -2.249222 0.340041
C	-3.125074 -2.930627 -0.389314
C	2.696455 -1.263092 -1.005224
C	5.008561 -0.797257 -1.532570
C	-4.225006 -4.799157 -1.461221
C	5.893339 1.956164 0.405053
C	-6.238249 4.245569 0.779847
C	3.922948 2.882798 -0.674172
C	-5.055352 2.766847 -0.748258
C	-4.102919 3.289932 1.427323
C	3.682351 1.394971 1.236365
C	-4.718960 -5.224159 -0.216748
C	5.434441 -1.611591 -0.467896
C	-3.620582 -3.347458 0.850882
C	3.115211 -2.071708 0.056420
C	3.643273 -0.641202 -1.824866
C	-3.422576 -3.655211 -1.553368
H	7.730395 0.849650 -2.081061
H	6.208189 4.592865 -3.101648
H	4.021209 -0.486301 3.081983
H	6.896687 -2.919864 1.560341
H	-4.312240 -5.635385 -4.590276
H	-8.952079 4.584257 -1.751240
H	-5.343152 -6.738339 1.697150
H	-4.122993 3.554227 3.939932
H	2.950501 -2.184604 2.938459
H	2.529328 -1.373538 4.294803
O	2.612291 -1.299855 3.325922
H	8.909866 -2.283772 1.421563
H	7.783489 -1.149128 1.889618
O	7.974414 -2.049932 1.490613
 
