XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	-0.756082 0.562999 -1.227999
Cu	-0.993795 0.152846 1.465694
O	-5.496811 4.207047 4.000005
O	7.404828 -1.005038 1.132055
O	-2.515935 1.480221 -0.841576
O	2.391442 2.662529 -0.619844
O	8.277440 4.731300 -1.552082
O	-7.324037 5.370355 -2.075629
O	-6.477035 3.564899 -3.138751
O	6.332785 4.943323 -2.685383
O	-2.335671 1.595792 1.442621
O	2.677975 1.267867 1.172974
O	9.008562 0.615905 1.138214
O	-7.237229 5.329667 3.019731
O	5.421540 -1.925515 -2.865037
O	-4.029989 -4.201923 -4.419446
O	0.383565 -1.187947 1.136639
O	-2.345292 -1.123171 0.946767
O	-6.369202 -6.061553 1.080432
O	5.405798 -4.574352 2.928487
O	3.304479 -4.030628 3.657664
O	-5.558234 -4.562739 2.613113
O	0.998876 -0.338641 -0.901056
O	-1.664634 -1.164068 -1.235369
O	-4.736916 -6.193836 -3.619038
O	7.031458 -2.176699 -1.286324
O	0.108297 2.271292 -1.406198
O	0.362490 1.418701 1.885294
H	1.090046 2.441511 -1.051521
H	0.051333 2.317247 2.083158
H	1.414663 1.342378 1.573618
H	-0.378076 3.060741 -1.686748
H	-7.218203 5.092990 0.477075
H	8.446361 2.424249 -0.440879
H	-4.074736 2.959199 2.522069
H	5.040375 0.278192 1.147764
H	4.413301 3.785099 -1.218688
H	-4.344620 2.735033 -1.749097
H	5.935739 -3.531732 0.704940
H	-5.633543 -5.779325 -1.130770
H	3.228413 -1.133473 -1.668475
H	-2.810966 -2.851906 -2.612898
H	-3.893377 -2.927708 1.562683
H	2.006230 -2.628609 2.184693
C	-6.240156 4.606699 2.913764
C	7.738758 0.179053 0.917555
C	-2.906983 1.888720 0.318697
C	3.117674 1.979828 0.188577
C	7.125861 4.339567 -1.731271
C	-6.625214 4.361142 -2.021397
C	5.722381 -2.117658 -1.685050
C	-4.304350 -4.895867 -3.442833
C	1.204452 -1.069918 0.137621
C	-2.358624 -1.612916 -0.250230
C	-5.592015 -4.987124 1.452520
C	4.331412 -3.987989 2.742447
C	-5.706448 4.073836 1.636274
C	6.842555 1.221111 0.380627
C	-4.109952 2.764709 0.373068
C	4.598392 2.039422 -0.014546
C	6.510339 3.218527 -0.954106
C	-5.898337 3.934965 -0.783179
C	4.704445 -2.295962 -0.602100
C	-4.200782 -4.400136 -2.033494
C	2.488635 -1.808091 0.247486
C	-3.251668 -2.776186 -0.498700
C	-4.823642 -4.426709 0.315883
C	3.998510 -3.179774 1.547771
C	-6.357479 4.430553 0.447358
C	7.373168 2.300812 -0.338337
C	-4.580589 3.237616 1.604974
C	5.453142 1.091546 0.558958
C	5.124619 3.082275 -0.792451
C	-4.766451 3.108209 -0.819400
C	4.979415 -3.039461 0.553484
C	-4.937691 -4.959154 -0.978723
C	3.446748 -1.698699 -0.767747
C	-3.364992 -3.298803 -1.793477
C	-3.978594 -3.336685 0.561095
C	2.754730 -2.553475 1.405176
H	-6.875072 -6.416275 1.841006
H	-5.865787 4.564900 4.834364
H	-6.071521 2.692127 -2.972420
H	-4.755600 -6.734589 -2.806008
H	3.551258 -4.568712 4.438468
H	9.597530 -0.104163 1.449125
H	7.163303 -2.019876 -0.317803
H	5.513379 4.456972 -2.900684
 
