XYZ coordinates of the optimized structure at the HSE06/6-31+G* level
Cu	-0.274633 0.250371 1.356892
Cu	-0.468363 -1.019834 -1.458089
O	4.969654 -4.678743 -1.642610
O	-5.931458 -4.817465 -1.427726
O	1.373217 -0.653948 1.773191
O	-1.353237 -1.423520 1.526092
O	-6.946774 -1.862694 4.350682
O	7.366126 -1.590874 3.406756
O	5.931229 0.157234 3.597622
O	-5.644583 -0.071571 3.809614
O	1.167131 -1.740588 -0.221223
O	-1.836830 -2.090034 -0.596385
O	-7.564114 -4.758452 0.160580
O	7.034089 -3.748931 -1.320868
O	-2.669440 5.727679 1.921731
O	4.905562 4.862517 -0.811253
O	-1.802044 0.561003 -1.465985
O	0.908360 0.109563 -2.199881
O	7.133373 -0.971759 -2.096579
O	-5.409590 5.396434 -3.873646
O	-4.684686 3.320663 -4.522428
O	5.294055 -1.965895 -3.030903
O	-1.813068 1.222973 0.720117
O	0.900450 1.377501 -0.309502
O	6.841454 3.762261 -0.391607
O	-4.342315 6.879876 0.983722
O	0.050576 1.661071 2.773295
O	-0.398031 -2.348595 -2.950766
H	-0.339627 2.580747 2.776110
H	0.243628 -2.277241 -3.671268
H	-0.818511 -3.267534 -2.800327
H	0.908541 1.615849 3.225345
H	7.055044 -2.653145 1.056658
H	-7.174165 -3.184392 2.009080
H	3.184922 -3.132028 -0.803241
H	-3.793932 -3.651610 -0.644946
H	-3.442316 -1.207952 2.852167
H	3.581963 -0.704658 2.717030
H	-4.666064 5.982666 -1.602431
H	6.805947 1.463925 -1.662664
H	-2.480380 3.384712 1.096146
H	2.971655 3.267122 -0.883490
H	3.207784 -0.759944 -2.430481
H	-3.451668 2.067035 -2.868512
C	5.829260 -3.826398 -1.016550
C	-6.327439 -4.421119 -0.311373
C	1.834168 -1.425471 0.818107
C	-2.145849 -1.970447 0.643707
C	-6.062493 -1.342867 3.653838
C	6.322971 -1.023242 3.057931
C	-3.493742 5.819115 0.996893
C	5.566877 3.806778 -0.815319
C	-2.126567 1.371401 -0.533833
C	1.477032 0.931921 -1.380702
C	5.826843 -0.982254 -2.486020
C	-4.806891 4.344029 -3.621205
C	5.180257 -3.010346 0.034454
C	-5.559084 -3.561215 0.605949
C	3.248902 -1.872359 0.948525
C	-3.477934 -2.424572 1.082975
C	-5.392307 -2.096772 2.536335
C	5.424961 -1.608569 2.004690
C	-3.574490 4.814534 -0.096784
C	4.945919 2.515281 -1.271349
C	-2.886802 2.608025 -0.850528
C	2.918929 1.219871 -1.618805
C	5.086907 0.245975 -2.114126
C	-4.144777 4.045574 -2.327866
C	5.989050 -2.447090 1.032883
C	-6.140520 -2.980045 1.748924
C	3.806156 -2.729323 -0.010747
C	-4.233968 -3.264026 0.262851
C	-4.045811 -1.859511 2.232240
C	4.050536 -1.336719 1.969861
C	-4.182661 5.043549 -1.338784
C	5.723017 1.420707 -1.685074
C	-2.941938 3.588769 0.139010
C	3.544756 2.411862 -1.228363
C	3.689521 0.157187 -2.110275
C	-3.490269 2.826126 -2.095009
H	7.532751 -1.873626 -2.139991
H	5.394437 -5.102791 -2.417286
H	5.310594 0.736406 3.026786
H	7.143935 2.897083 0.099849
H	-5.127176 3.526984 -5.372069
H	-8.056651 -5.312553 -0.480603
H	-5.046562 6.845889 0.307225
H	-5.139686 0.374105 3.004354
H	-0.260338 4.696600 3.512724
H	-1.421643 4.773791 2.396033
O	-0.623374 4.262119 2.721161
H	4.255693 1.136597 1.224843
H	4.360580 2.658798 1.936581
O	4.748478 1.638846 1.898385
H	0.663149 3.992417 1.497456
H	1.226795 2.777100 0.524745
O	1.441783 3.601802 1.040478
H	-1.325159 -5.347187 -2.921212
H	-1.402190 -4.742868 -1.368153
O	-1.524130 -4.555507 -2.394529
H	-6.224873 0.545599 -0.716173
H	-4.874811 -0.315245 -1.191077
O	-5.347791 0.237232 -0.444939
H	2.798654 3.840803 1.500181
H	4.284328 4.605974 1.403371
O	3.787381 3.872595 1.806790
H	-4.859309 0.660624 0.897815
H	-3.556353 1.166903 1.780282
O	-4.504783 0.945735 1.823193
H	0.781655 -3.997263 2.319981
H	-0.332545 -2.856378 1.973278
O	-0.049570 -3.795578 1.865338
H	7.963446 1.433992 1.539378
H	6.323802 1.652764 1.454361
O	7.217874 1.756982 1.012088
H	-4.704819 -4.008389 -2.610239
H	-3.086141 -3.842713 -2.789722
O	-3.975882 -3.422481 -2.907591
H	-4.093452 -1.905636 -2.552702
H	-3.217789 -0.533643 -2.309081
O	-4.105949 -0.931809 -2.259458
H	-1.863843 -5.703228 0.443926
H	-0.694563 -4.584392 0.710290
O	-1.242267 -5.092618 0.020245
 
