XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	-0.749294 -0.327708 1.509313
Cu	-0.611992 -0.439638 -1.657125
O	5.261954 0.535450 -4.650959
O	-3.434652 5.058485 -3.538984
O	1.250912 0.778662 0.297529
O	-1.610691 1.396248 1.418811
O	-4.255189 7.011721 2.551261
O	7.141520 2.587551 1.167137
O	5.284018 2.050600 2.359265
O	-4.267979 5.046780 3.669063
O	0.964573 0.627525 -1.958291
O	-1.666839 1.239254 -0.860911
O	-4.361122 6.816514 -2.400807
O	7.129736 0.080990 -3.420502
O	-6.339136 -2.854224 3.211289
O	4.178760 -2.157356 4.299882
O	-2.209279 -1.511641 -1.494633
O	0.605162 -1.875235 -0.880587
O	6.896032 -1.726364 -1.354971
O	-7.301358 -5.131016 -2.698910
O	-5.544342 -4.169046 -3.809246
O	5.186529 -2.165184 -2.821385
O	-2.308948 -1.271725 0.775150
O	0.426658 -1.855715 1.401551
O	6.194869 -2.831517 3.609945
O	-7.457923 -4.637903 2.395774
O	0.093693 0.238722 3.213279
O	-1.151035 0.092624 -3.582357
H	-0.052622 1.168920 3.446319
H	-0.649911 0.850306 -3.929100
H	-2.088054 0.096479 -3.835237
H	0.805036 -0.217469 3.754429
H	6.988130 1.452029 -1.194383
H	-4.362265 6.633347 0.012167
H	3.241800 0.494217 -3.134100
H	-2.565206 3.249829 -1.975695
H	-2.750684 3.324840 2.297195
H	3.258344 2.225563 0.789236
H	-7.304567 -4.580095 -0.281604
H	6.384274 -2.236353 0.934950
H	-4.299605 -2.257852 1.807782
H	2.373255 -2.486927 2.577380
H	2.972134 -2.249923 -1.660908
H	-3.971536 -2.939485 -2.428650
C	5.957407 0.508909 -3.482357
C	-3.743360 5.592020 -2.463791
C	1.675904 0.919078 -0.910057
C	-1.913459 1.845286 0.232119
C	-4.076695 5.795623 2.523818
C	5.961811 2.212005 1.199833
C	-6.550759 -3.607464 2.262131
C	4.914036 -2.466452 3.345343
C	-2.754653 -1.716384 -0.343771
C	1.075350 -2.053218 0.296622
C	5.618648 -2.089007 -1.660078
C	-6.271547 -4.442413 -2.675942
C	5.188200 1.004307 -2.322504
C	-3.501600 5.004350 -1.125420
C	3.101698 1.294939 -1.132280
C	-2.607548 3.164299 0.176297
C	-3.651325 5.052453 1.297098
C	5.207840 1.858012 -0.051132
C	-5.865202 -3.467461 0.938720
C	4.443827 -2.461393 1.936467
C	-4.007855 -2.522118 -0.312602
C	2.525994 -2.365165 0.448768
C	4.768924 -2.303676 -0.461305
C	-5.689746 -3.832208 -1.458835
C	5.902090 1.443272 -1.194856
C	-3.885828 5.659426 0.052355
C	3.784203 0.914738 -2.294650
C	-2.865502 3.755468 -1.064172
C	-3.000497 3.810611 1.357416
C	3.811507 1.843238 -0.057644
C	-6.371209 -4.021959 -0.244796
C	5.307667 -2.351634 0.832537
C	-4.685272 -2.706531 0.897886
C	3.056805 -2.459318 1.736576
C	3.379825 -2.330042 -0.658099
C	-4.505078 -3.085664 -1.496618
H	7.349994 -1.294640 -2.127011
H	5.762674 0.103188 -5.374468
H	4.379554 1.562772 2.356705
H	6.706121 -3.146381 2.838971
H	-5.944775 -4.591245 -4.597783
H	-4.506946 7.191162 -3.294359
H	-7.458725 -5.283759 1.663371
H	-4.299868 4.081673 3.521571
H	2.101582 -0.299710 5.564072
H	2.853703 -1.285262 4.512794
O	2.143574 -0.581393 4.635102
H	2.345297 0.748294 1.782134
H	2.756767 0.452143 3.347144
O	3.031225 0.846170 2.489398
 
