XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	-0.046479 0.016315 -1.440091
Cu	-0.036391 0.040328 1.451424
O	2.479813 -5.589975 3.240337
O	-5.711295 -2.618987 3.916425
O	0.786406 -1.734249 -1.459856
O	-1.805795 -0.804249 -0.863690
O	-7.228474 -3.780124 -2.212164
O	3.000607 -7.464113 -2.920961
O	3.044188 -5.461639 -3.969128
O	-5.880804 -2.371957 -3.351752
O	0.780007 -1.748945 0.825055
O	-1.797559 -0.778201 1.421719
O	-7.456373 -3.445836 2.685476
O	3.351508 -7.417291 2.171941
O	-2.806426 5.539914 -3.918548
O	5.878434 2.128337 -3.237921
O	-0.842802 1.815767 0.879546
O	1.737393 0.826111 1.467144
O	7.534521 3.186988 2.733385
O	-3.442990 7.485807 2.173149
O	-2.630253 5.651286 3.277204
O	5.757164 2.445994 3.974304
O	-0.848264 1.788756 -1.404466
O	1.752050 0.839269 -0.817317
O	7.362921 3.500795 -2.233113
O	-3.133887 7.543943 -2.937250
O	0.213390 0.342183 -3.493133
O	0.007452 -0.210378 3.520800
H	0.012186 1.244720 -3.791629
H	0.810905 -0.082920 4.048037
H	-0.680943 -0.729248 3.965450
H	0.880081 -0.104428 -4.037286
H	3.245479 -7.186857 -0.371846
H	-7.184497 -3.381128 0.286947
H	1.712357 -3.795975 1.818622
H	-3.841288 -1.710661 2.445372
H	-3.755766 -1.786862 -1.830506
H	1.685831 -3.721028 -2.456255
H	-3.351271 7.225670 -0.279709
H	7.298834 3.041075 0.403241
H	-1.773030 3.813673 -2.434298
H	3.836058 1.665804 -1.805885
H	3.800149 1.699532 2.495705
H	-1.776802 3.861905 1.867642
C	2.832471 -6.296194 2.110473
C	-6.219232 -2.863106 2.813085
C	1.034862 -2.285020 -0.310670
C	-2.341528 -1.046872 0.279611
C	-6.300195 -2.973697 -2.183496
C	2.877672 -6.243841 -2.841890
C	-2.838098 6.199652 -2.879835
C	6.275022 2.653226 -2.198040
C	-1.090788 2.346798 -0.261260
C	2.295071 1.062736 0.321483
C	6.265474 2.665922 2.867870
C	-2.933891 6.356324 2.138891
C	2.521773 -5.564950 0.860014
C	-5.587707 -2.572125 1.504679
C	1.663481 -3.635639 -0.327062
C	-3.688640 -1.680259 0.293674
C	-5.582917 -2.595643 -0.924804
C	2.551370 -5.527540 -1.569422
C	-2.561430 5.607662 -1.532403
C	5.629760 2.422109 -0.867645
C	-1.704621 3.704924 -0.281713
C	3.673099 1.632625 0.341575
C	5.613983 2.416104 1.562150
C	-2.586014 5.624634 0.899325
C	2.815459 -6.189243 -0.360634
C	-6.214188 -2.895792 0.294024
C	1.946844 -4.285352 0.880440
C	-4.324456 -1.960525 1.506905
C	-4.314236 -1.998192 -0.921530
C	1.962934 -4.253432 -1.549813
C	-2.868919 6.251241 -0.326238
C	6.276686 2.676510 0.351278
C	-1.989445 4.324908 -1.502479
C	4.331849 1.887448 -0.866440
C	4.310775 1.899248 1.559579
C	-1.999578 4.352749 0.926927
H	7.950328 3.337347 3.607767
H	2.693732 -6.100103 4.049279
H	3.112741 -4.504334 -3.788677
H	7.520623 4.000163 -1.409042
H	-2.870915 6.155301 4.082418
H	-7.854520 -3.635665 3.560371
H	-3.023050 8.031536 -2.098895
H	-5.247656 -1.638202 -3.232614
 
