55
[Cu55]7+ (Ih)
Cu      -4.80912889      -1.56258070       2.52830868
Cu      -3.41589852       1.10989271       2.21978543
Cu      -2.11114139      -0.68595142       3.59168826
Cu      -2.11114139      -2.90573684       2.21978543
Cu      -3.41589852      -2.48179555      -0.00000000
Cu      -4.22228278       0.00000000      -0.00000000
Cu      -2.10480285      -0.68389190       1.10656034
Cu      -2.97220511       4.09088938       2.52830868
Cu      -1.30475713       1.79584413       3.59168826
Cu       0.00000000       0.00000000       5.65347008
Cu      -0.00000000      -2.21978543       3.59168826
Cu       0.00000000      -5.05661735       2.52830868
Cu      -1.30475713      -4.01562955      -0.00000000
Cu      -2.97220511      -4.09088938      -2.52830868
Cu      -3.41589852      -1.10989271      -2.21978543
Cu      -4.80912889       1.56258070      -2.52830868
Cu      -3.41589852       2.48179555      -0.00000000
Cu      -1.30083970       1.79045224       1.10656034
Cu       0.00000000       0.00000000       2.47434415
Cu       0.00000000      -2.21312068       1.10656034
Cu      -1.30083970      -1.79045224      -1.10656034
Cu      -2.10480285       0.68389190      -1.10656034
Cu       0.00000000      -0.00000000      -0.00000000
Cu      -1.30475713       4.01562955      -0.00000000
Cu       0.00000000       3.59168826       2.21978543
Cu       1.30475713       1.79584413       3.59168826
Cu       2.11114139      -0.68595142       3.59168826
Cu       2.11114139      -2.90573684       2.21978543
Cu      -0.00000000      -0.00000000      -2.47434415
Cu       4.22228278      -0.00000000       0.00000000
Cu      -0.00000000       2.21312068      -1.10656034
Cu       1.30083970       1.79045224       1.10656034
Cu       2.10480285       0.68389190      -1.10656034
Cu       2.10480285      -0.68389190       1.10656034
Cu       2.97220511      -4.09088938      -2.52830868
Cu       4.80912889       1.56258070      -2.52830868
Cu       1.30475713      -4.01562955       0.00000000
Cu      -0.00000000      -3.59168826      -2.21978543
Cu       1.30475713      -1.79584413      -3.59168826
Cu      -1.30475713      -1.79584413      -3.59168826
Cu      -0.00000000      -0.00000000      -5.65347008
Cu       3.41589852      -1.10989271      -2.21978543
Cu       0.00000000       2.21978543      -3.59168826
Cu       2.11114139       2.90573684      -2.21978543
Cu       3.41589852       2.48179555       0.00000000
Cu      -0.00000000       5.05661735      -2.52830868
Cu      -2.11114139       0.68595142      -3.59168826
Cu       1.30475713       4.01562955       0.00000000
Cu       2.97220511       4.09088938       2.52830868
Cu       3.41589852       1.10989271       2.21978543
Cu       2.11114139       0.68595142      -3.59168826
Cu       4.80912889      -1.56258070       2.52830868
Cu       3.41589852      -2.48179555       0.00000000
Cu       1.30083970      -1.79045224      -1.10656034
Cu      -2.11114139       2.90573684      -2.21978543

55
[Cu55]5+ (Ih)
Cu      -4.28184054      -1.39125433       2.25109678
Cu      -3.40855543       1.10750680       2.21501359
Cu      -2.10660311      -0.68447684       3.58396727
Cu      -2.10660311      -2.89949043       2.21501359
Cu      -3.40855543      -2.47646048      -0.00000000
Cu      -4.21320622       0.00000000      -0.00000000
Cu      -2.07361179      -0.67375731       1.09016223
Cu      -2.64632299       3.64235111       2.25109678
Cu      -1.30195232       1.79198363       3.58396727
Cu       0.00000000       0.00000000       5.03360544
Cu      -0.00000000      -2.21501359       3.58396727
Cu       0.00000000      -4.50219357       2.25109678
Cu      -1.30195232      -4.00699722      -0.00000000
Cu      -2.64632299      -3.64235111      -2.25109678
Cu      -3.40855543      -1.10750680      -2.21501359
Cu      -4.28184054       1.39125433      -2.25109678
Cu      -3.40855543       2.47646048      -0.00000000
Cu      -1.28156256       1.76391954       1.09016223
Cu      -0.00000000      -0.00000000       2.43767686
Cu      -0.00000000      -2.18032446       1.09016223
Cu      -1.28156256      -1.76391954      -1.09016223
Cu      -2.07361179       0.67375731      -1.09016223
Cu      -0.00000000       0.00000000      -0.00000000
Cu      -1.30195232       4.00699722      -0.00000000
Cu       0.00000000       3.58396727       2.21501359
Cu       1.30195232       1.79198363       3.58396727
Cu       2.10660311      -0.68447684       3.58396727
Cu       2.10660311      -2.89949043       2.21501359
Cu       0.00000000       0.00000000      -2.43767686
Cu       4.21320622      -0.00000000       0.00000000
Cu       0.00000000       2.18032446      -1.09016223
Cu       1.28156256       1.76391954       1.09016223
Cu       2.07361179       0.67375731      -1.09016223
Cu       2.07361179      -0.67375731       1.09016223
Cu       2.64632299      -3.64235111      -2.25109678
Cu       4.28184054       1.39125433      -2.25109678
Cu       1.30195232      -4.00699722       0.00000000
Cu      -0.00000000      -3.58396727      -2.21501359
Cu       1.30195232      -1.79198363      -3.58396727
Cu      -1.30195232      -1.79198363      -3.58396727
Cu      -0.00000000      -0.00000000      -5.03360544
Cu       3.40855543      -1.10750680      -2.21501359
Cu       0.00000000       2.21501359      -3.58396727
Cu       2.10660311       2.89949043      -2.21501359
Cu       3.40855543       2.47646048       0.00000000
Cu      -0.00000000       4.50219357      -2.25109678
Cu      -2.10660311       0.68447684      -3.58396727
Cu       1.30195232       4.00699722       0.00000000
Cu       2.64632299       3.64235111       2.25109678
Cu       3.40855543       1.10750680       2.21501359
Cu       2.10660311       0.68447684      -3.58396727
Cu       4.28184054      -1.39125433       2.25109678
Cu       3.40855543      -2.47646048       0.00000000
Cu       1.28156256      -1.76391954      -1.09016223
Cu      -2.10660311       2.89949043      -2.21501359

67
[Cu55(CO)6]7+ (Th)
Cu       0.00000000       2.56509406       4.66994808
Cu       1.95158080       1.27967524       3.47847710
Cu       0.00000000       0.00000000       4.94331900
Cu      -1.95158080       1.27967524       3.47847710
Cu      -1.27967524       3.47847710       1.95158080
Cu       1.27967524       3.47847710       1.95158080
Cu       0.00000000       1.26048017       2.08619628
Cu       4.66994808       0.00000000       2.56509406
Cu       1.95158080      -1.27967524       3.47847710
Cu       0.00000000      -2.56509406       4.66994808
Cu      -1.95158080      -1.27967524       3.47847710
Cu      -4.66994808       0.00000000       2.56509406
Cu      -3.47847710       1.95158080       1.27967524
Cu      -2.56509406       4.66994808       0.00000000
Cu       0.00000000       4.94331900       0.00000000
Cu       2.56509406       4.66994808       0.00000000
Cu       3.47847710       1.95158080       1.27967524
Cu       2.08619628       0.00000000       1.26048017
Cu       0.00000000      -1.26048017       2.08619628
Cu      -2.08619628       0.00000000       1.26048017
Cu      -1.26048017       2.08619628       0.00000000
Cu       1.26048017       2.08619628       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.94331900       0.00000000       0.00000000
Cu       3.47847710      -1.95158080       1.27967524
Cu       1.27967524      -3.47847710       1.95158080
Cu      -1.27967524      -3.47847710       1.95158080
Cu      -3.47847710      -1.95158080       1.27967524
Cu      -1.95158080      -1.27967524      -3.47847710
Cu       0.00000000       0.00000000      -4.94331900
C       0.00000000       0.00000000       6.88966003
Cu       1.95158080       1.27967524      -3.47847710
Cu       4.66994808       0.00000000      -2.56509406
Cu      -4.66994808       0.00000000      -2.56509406
Cu      -1.95158080       1.27967524      -3.47847710
Cu       3.47847710      -1.95158080      -1.27967524
Cu       2.56509406      -4.66994808       0.00000000
Cu       0.00000000      -4.94331900       0.00000000
Cu      -2.56509406      -4.66994808       0.00000000
Cu      -3.47847710      -1.95158080      -1.27967524
Cu      -2.08619628       0.00000000      -1.26048017
C       0.00000000       6.88966003       0.00000000
Cu       0.00000000       1.26048017      -2.08619628
Cu       2.08619628       0.00000000      -1.26048017
Cu       1.26048017      -2.08619628       0.00000000
Cu      -1.26048017      -2.08619628       0.00000000
Cu      -4.94331900       0.00000000       0.00000000
Cu       0.00000000       2.56509406      -4.66994808
Cu      -3.47847710       1.95158080      -1.27967524
C      -6.88966003       0.00000000       0.00000000
Cu      -1.27967524       3.47847710      -1.95158080
C       0.00000000      -6.88966003       0.00000000
Cu       1.95158080      -1.27967524      -3.47847710
Cu       1.27967524      -3.47847710      -1.95158080
Cu      -1.27967524      -3.47847710      -1.95158080
C       6.88966003       0.00000000       0.00000000
Cu       0.00000000      -1.26048017      -2.08619628
Cu       0.00000000      -2.56509406      -4.66994808
Cu       1.27967524       3.47847710      -1.95158080
Cu       3.47847710       1.95158080      -1.27967524
C       0.00000000       0.00000000      -6.88966003
O       8.02155538       0.00000000       0.00000000
O       0.00000000       0.00000000       8.02155538
O      -8.02155538       0.00000000       0.00000000
O       0.00000000       0.00000000      -8.02155538
O       0.00000000       8.02155538       0.00000000
O       0.00000000      -8.02155538       0.00000000

67
[Cu55(CO)6]5+ (Th)
Cu       0.00000000       2.62409636       4.18902073
Cu       2.12146955       1.31015778       3.44779958
Cu       0.00000000       0.00000000       4.40425068
Cu      -2.12146955       1.31015778       3.44779958
Cu      -1.31015778       3.44779958       2.12146955
Cu       1.31015778       3.44779958       2.12146955
Cu       0.00000000       1.25998291       2.11466965
Cu       4.18902073       0.00000000       2.62409636
Cu       2.12146955      -1.31015778       3.44779958
Cu       0.00000000      -2.62409636       4.18902073
Cu      -2.12146955      -1.31015778       3.44779958
Cu      -4.18902073       0.00000000       2.62409636
Cu      -3.44779958       2.12146955       1.31015778
Cu      -2.62409636       4.18902073       0.00000000
Cu       0.00000000       4.40425068       0.00000000
Cu       2.62409636       4.18902073       0.00000000
Cu       3.44779958       2.12146955       1.31015778
Cu       2.11466965       0.00000000       1.25998291
Cu       0.00000000      -1.25998291       2.11466965
Cu      -2.11466965       0.00000000       1.25998291
Cu      -1.25998291       2.11466965       0.00000000
Cu       1.25998291       2.11466965       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.40425068       0.00000000       0.00000000
Cu       3.44779958      -2.12146955       1.31015778
Cu       1.31015778      -3.44779958       2.12146955
Cu      -1.31015778      -3.44779958       2.12146955
Cu      -3.44779958      -2.12146955       1.31015778
Cu      -2.12146955      -1.31015778      -3.44779958
Cu       0.00000000       0.00000000      -4.40425068
C       0.00000000       0.00000000       6.40354114
Cu       2.12146955       1.31015778      -3.44779958
Cu       4.18902073       0.00000000      -2.62409636
Cu      -4.18902073       0.00000000      -2.62409636
Cu      -2.12146955       1.31015778      -3.44779958
Cu       3.44779958      -2.12146955      -1.31015778
Cu       2.62409636      -4.18902073       0.00000000
Cu       0.00000000      -4.40425068       0.00000000
Cu      -2.62409636      -4.18902073       0.00000000
Cu      -3.44779958      -2.12146955      -1.31015778
Cu      -2.11466965       0.00000000      -1.25998291
C       0.00000000       6.40354114       0.00000000
Cu       0.00000000       1.25998291      -2.11466965
Cu       2.11466965       0.00000000      -1.25998291
Cu       1.25998291      -2.11466965       0.00000000
Cu      -1.25998291      -2.11466965       0.00000000
Cu      -4.40425068       0.00000000       0.00000000
Cu       0.00000000       2.62409636      -4.18902073
Cu      -3.44779958       2.12146955      -1.31015778
C      -6.40354114       0.00000000       0.00000000
Cu      -1.31015778       3.44779958      -2.12146955
C       0.00000000      -6.40354114       0.00000000
Cu       2.12146955      -1.31015778      -3.44779958
Cu       1.31015778      -3.44779958      -2.12146955
Cu      -1.31015778      -3.44779958      -2.12146955
C       6.40354114       0.00000000       0.00000000
Cu       0.00000000      -1.25998291      -2.11466965
Cu       0.00000000      -2.62409636      -4.18902073
Cu       1.31015778       3.44779958      -2.12146955
Cu       3.44779958       2.12146955      -1.31015778
C       0.00000000       0.00000000      -6.40354114
O       7.53859479       0.00000000       0.00000000
O       0.00000000       0.00000000       7.53859479
O      -7.53859479       0.00000000       0.00000000
O       0.00000000       0.00000000      -7.53859479
O       0.00000000       7.53859479       0.00000000
O       0.00000000      -7.53859479       0.00000000

67
[Cu55(CO)6]3+ (Th)
Cu       0.00000000       2.61428699       4.15853297
Cu       2.12344592       1.31299081       3.44501002
Cu       0.00000000       0.00000000       4.36189160
Cu      -2.12344592       1.31299081       3.44501002
Cu      -1.31299081       3.44501002       2.12344592
Cu       1.31299081       3.44501002       2.12344592
Cu       0.00000000       1.25910442       2.10217397
Cu       4.15853297       0.00000000       2.61428699
Cu       2.12344592      -1.31299081       3.44501002
Cu       0.00000000      -2.61428699       4.15853297
Cu      -2.12344592      -1.31299081       3.44501002
Cu      -4.15853297       0.00000000       2.61428699
Cu      -3.44501002       2.12344592       1.31299081
Cu      -2.61428699       4.15853297       0.00000000
Cu       0.00000000       4.36189160       0.00000000
Cu       2.61428699       4.15853297       0.00000000
Cu       3.44501002       2.12344592       1.31299081
Cu       2.10217397       0.00000000       1.25910442
Cu       0.00000000      -1.25910442       2.10217397
Cu      -2.10217397       0.00000000       1.25910442
Cu      -1.25910442       2.10217397       0.00000000
Cu       1.25910442       2.10217397       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.36189160       0.00000000       0.00000000
Cu       3.44501002      -2.12344592       1.31299081
Cu       1.31299081      -3.44501002       2.12344592
Cu      -1.31299081      -3.44501002       2.12344592
Cu      -3.44501002      -2.12344592       1.31299081
Cu      -2.12344592      -1.31299081      -3.44501002
Cu       0.00000000       0.00000000      -4.36189160
C       0.00000000       0.00000000       6.32945160
Cu       2.12344592       1.31299081      -3.44501002
Cu       4.15853297       0.00000000      -2.61428699
Cu      -4.15853297       0.00000000      -2.61428699
Cu      -2.12344592       1.31299081      -3.44501002
Cu       3.44501002      -2.12344592      -1.31299081
Cu       2.61428699      -4.15853297       0.00000000
Cu       0.00000000      -4.36189160       0.00000000
Cu      -2.61428699      -4.15853297       0.00000000
Cu      -3.44501002      -2.12344592      -1.31299081
Cu      -2.10217397       0.00000000      -1.25910442
C       0.00000000       6.32945160       0.00000000
Cu       0.00000000       1.25910442      -2.10217397
Cu       2.10217397       0.00000000      -1.25910442
Cu       1.25910442      -2.10217397       0.00000000
Cu      -1.25910442      -2.10217397       0.00000000
Cu      -4.36189160       0.00000000       0.00000000
Cu       0.00000000       2.61428699      -4.15853297
Cu      -3.44501002       2.12344592      -1.31299081
C      -6.32945160       0.00000000       0.00000000
Cu      -1.31299081       3.44501002      -2.12344592
C       0.00000000      -6.32945160       0.00000000
Cu       2.12344592      -1.31299081      -3.44501002
Cu       1.31299081      -3.44501002      -2.12344592
Cu      -1.31299081      -3.44501002      -2.12344592
C       6.32945160       0.00000000       0.00000000
Cu       0.00000000      -1.25910442      -2.10217397
Cu       0.00000000      -2.61428699      -4.15853297
Cu       1.31299081       3.44501002      -2.12344592
Cu       3.44501002       2.12344592      -1.31299081
C       0.00000000       0.00000000      -6.32945160
O       7.46984519       0.00000000       0.00000000
O       0.00000000       0.00000000       7.46984519
O      -7.46984519       0.00000000       0.00000000
O       0.00000000       0.00000000      -7.46984519
O       0.00000000       7.46984519       0.00000000
O       0.00000000      -7.46984519       0.00000000

67
[Cu55(CO)6]- (Th)
Cu       0.00000000       2.61427108       4.11977523
Cu       2.13096593       1.32155363       3.44878668
Cu       0.00000000       0.00000000       4.33080365
Cu      -2.13096593       1.32155363       3.44878668
Cu      -1.32155363       3.44878668       2.13096593
Cu       1.32155363       3.44878668       2.13096593
Cu       0.00000000       1.26075309       2.09178508
Cu       4.11977523       0.00000000       2.61427108
Cu       2.13096593      -1.32155363       3.44878668
Cu       0.00000000      -2.61427108       4.11977523
Cu      -2.13096593      -1.32155363       3.44878668
Cu      -4.11977523       0.00000000       2.61427108
Cu      -3.44878668       2.13096593       1.32155363
Cu      -2.61427108       4.11977523       0.00000000
Cu       0.00000000       4.33080365       0.00000000
Cu       2.61427108       4.11977523       0.00000000
Cu       3.44878668       2.13096593       1.32155363
Cu       2.09178508       0.00000000       1.26075309
Cu       0.00000000      -1.26075309       2.09178508
Cu      -2.09178508       0.00000000       1.26075309
Cu      -1.26075309       2.09178508       0.00000000
Cu       1.26075309       2.09178508       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.33080365       0.00000000       0.00000000
Cu       3.44878668      -2.13096593       1.32155363
Cu       1.32155363      -3.44878668       2.13096593
Cu      -1.32155363      -3.44878668       2.13096593
Cu      -3.44878668      -2.13096593       1.32155363
Cu      -2.13096593      -1.32155363      -3.44878668
Cu       0.00000000       0.00000000      -4.33080365
C       0.00000000       0.00000000       6.25067382
Cu       2.13096593       1.32155363      -3.44878668
Cu       4.11977523       0.00000000      -2.61427108
Cu      -4.11977523       0.00000000      -2.61427108
Cu      -2.13096593       1.32155363      -3.44878668
Cu       3.44878668      -2.13096593      -1.32155363
Cu       2.61427108      -4.11977523       0.00000000
Cu       0.00000000      -4.33080365       0.00000000
Cu      -2.61427108      -4.11977523       0.00000000
Cu      -3.44878668      -2.13096593      -1.32155363
Cu      -2.09178508       0.00000000      -1.26075309
C       0.00000000       6.25067382       0.00000000
Cu       0.00000000       1.26075309      -2.09178508
Cu       2.09178508       0.00000000      -1.26075309
Cu       1.26075309      -2.09178508       0.00000000
Cu      -1.26075309      -2.09178508       0.00000000
Cu      -4.33080365       0.00000000       0.00000000
Cu       0.00000000       2.61427108      -4.11977523
Cu      -3.44878668       2.13096593      -1.32155363
C      -6.25067382       0.00000000       0.00000000
Cu      -1.32155363       3.44878668      -2.13096593
C       0.00000000      -6.25067382       0.00000000
Cu       2.13096593      -1.32155363      -3.44878668
Cu       1.32155363      -3.44878668      -2.13096593
Cu      -1.32155363      -3.44878668      -2.13096593
C       6.25067382       0.00000000       0.00000000
Cu       0.00000000      -1.26075309      -2.09178508
Cu       0.00000000      -2.61427108      -4.11977523
Cu       1.32155363       3.44878668      -2.13096593
Cu       3.44878668       2.13096593      -1.32155363
C       0.00000000       0.00000000      -6.25067382
O       7.40591183       0.00000000       0.00000000
O       0.00000000       0.00000000       7.40591183
O      -7.40591183       0.00000000       0.00000000
O       0.00000000       0.00000000      -7.40591183
O       0.00000000       7.40591183       0.00000000
O       0.00000000      -7.40591183       0.00000000

109
[Cu55(NHC)6_A]7+
Cu       0.00000000       2.59688835       4.16549607

Cu       2.11636568       1.32470153       3.44572859

Cu       0.00000000       0.00000000       4.55848490

Cu      -2.11636568       1.32470153       3.44572859

Cu      -1.32470153       3.44572859       2.11636568

Cu       1.32470153       3.44572859       2.11636568

Cu       0.00000000       1.25601636       2.10964789

Cu       4.16549607       0.00000000       2.59688835

Cu       2.11636568      -1.32470153       3.44572859

Cu       0.00000000      -2.59688835       4.16549607

Cu      -2.11636568      -1.32470153       3.44572859

Cu      -4.16549607       0.00000000       2.59688835

Cu      -3.44572859       2.11636568       1.32470153

Cu      -2.59688835       4.16549607       0.00000000

Cu       0.00000000       4.55848490       0.00000000

Cu       2.59688835       4.16549607       0.00000000

Cu       3.44572859       2.11636568       1.32470153

Cu       2.10964789       0.00000000       1.25601636

Cu       0.00000000      -1.25601636       2.10964789

Cu      -2.10964789       0.00000000       1.25601636

Cu      -1.25601636       2.10964789       0.00000000

Cu       1.25601636       2.10964789       0.00000000

Cu       0.00000000       0.00000000       0.00000000

Cu       4.55848490       0.00000000       0.00000000

Cu       3.44572859      -2.11636568       1.32470153

Cu       1.32470153      -3.44572859       2.11636568

Cu      -1.32470153      -3.44572859       2.11636568

Cu      -3.44572859      -2.11636568       1.32470153

N       0.00000000      -1.06478039       7.41324363

N       0.00000000       1.06478039       7.41324363

C       0.00000000       0.00000000       6.55811379

C       0.00000000       0.68540616       8.74012461

H       0.00000000       1.38882161       9.56771507

C       0.00000000      -0.68540616       8.74012461

H       0.00000000      -1.38882161       9.56771507

H       0.00000000       2.03378938       7.10793378

Cu      -2.11636568      -1.32470153      -3.44572859

Cu       0.00000000       0.00000000      -4.55848490

Cu       3.44572859       2.11636568      -1.32470153

N       0.00000000       1.06478039      -7.41324363

N       0.00000000      -1.06478039      -7.41324363

C       0.00000000       0.00000000      -6.55811379

Cu       2.11636568      -1.32470153      -3.44572859

Cu       1.32470153      -3.44572859      -2.11636568

C       0.00000000      -0.68540616      -8.74012461

H       0.00000000      -1.38882161      -9.56771507

C       0.00000000       0.68540616      -8.74012461

Cu      -1.32470153      -3.44572859      -2.11636568

N      -7.41324363       0.00000000      -1.06478039

H       0.00000000       1.38882161      -9.56771507

H       0.00000000      -2.03378938      -7.10793378

H       9.56771507       0.00000000      -1.38882161

H       2.03378938      -7.10793378       0.00000000

Cu       0.00000000      -1.25601636      -2.10964789

Cu      -4.16549607       0.00000000      -2.59688835

H       7.10793378       0.00000000       2.03378938

Cu       2.11636568       1.32470153      -3.44572859

H      -7.10793378       0.00000000       2.03378938

H       7.10793378       0.00000000      -2.03378938

N       7.41324363       0.00000000       1.06478039

H       9.56771507       0.00000000       1.38882161

H       1.38882161      -9.56771507       0.00000000

Cu      -2.11636568       1.32470153      -3.44572859

Cu       0.00000000       2.59688835      -4.16549607

H       0.00000000      -2.03378938       7.10793378

Cu       3.44572859      -2.11636568      -1.32470153

Cu       2.59688835      -4.16549607       0.00000000

Cu       0.00000000      -4.55848490       0.00000000

Cu      -2.59688835      -4.16549607       0.00000000

N      -1.06478039      -7.41324363       0.00000000

N      -7.41324363       0.00000000       1.06478039

C      -6.55811379       0.00000000       0.00000000

C      -8.74012461       0.00000000      -0.68540616

Cu      -3.44572859      -2.11636568      -1.32470153

Cu      -2.10964789       0.00000000      -1.25601636

Cu       0.00000000       1.25601636      -2.10964789

Cu       2.10964789       0.00000000      -1.25601636

Cu       1.25601636      -2.10964789       0.00000000

Cu      -1.25601636      -2.10964789       0.00000000

Cu      -4.55848490       0.00000000       0.00000000

Cu      -3.44572859       2.11636568      -1.32470153

Cu      -1.32470153       3.44572859      -2.11636568

Cu       1.32470153       3.44572859      -2.11636568

H      -9.56771507       0.00000000      -1.38882161

C      -8.74012461       0.00000000       0.68540616

H      -9.56771507       0.00000000       1.38882161

H      -7.10793378       0.00000000      -2.03378938

C       0.00000000      -6.55811379       0.00000000

N       7.41324363       0.00000000      -1.06478039

H      -2.03378938      -7.10793378       0.00000000

C      -0.68540616      -8.74012461       0.00000000

H       0.00000000       2.03378938      -7.10793378

H      -1.38882161      -9.56771507       0.00000000

N       1.06478039       7.41324363       0.00000000

N      -1.06478039       7.41324363       0.00000000

C       0.00000000       6.55811379       0.00000000

C       0.68540616       8.74012461       0.00000000

H       1.38882161       9.56771507       0.00000000

C      -0.68540616       8.74012461       0.00000000

H      -1.38882161       9.56771507       0.00000000

H       2.03378938       7.10793378       0.00000000

C       0.68540616      -8.74012461       0.00000000

C       8.74012461       0.00000000       0.68540616

Cu       0.00000000      -2.59688835      -4.16549607

H      -2.03378938       7.10793378       0.00000000

N       1.06478039      -7.41324363       0.00000000

C       6.55811379       0.00000000       0.00000000

Cu       4.16549607       0.00000000      -2.59688835

C       8.74012461       0.00000000      -0.68540616

229
[Cu55(NHC)6_B]7+
Cu       0.00000000       2.59989470       4.17203617
Cu       2.13299095       1.32736465       3.42471030
Cu       0.00000000       0.00000000       4.34969271
Cu      -2.13299095       1.32736465       3.42471030
Cu      -1.32736465       3.42471030       2.13299095
Cu       1.32736465       3.42471030       2.13299095
Cu       0.00000000       1.26355928       2.09869012
Cu       4.17203617       0.00000000       2.59989470
Cu       2.13299095      -1.32736465       3.42471030
Cu       0.00000000      -2.59989470       4.17203617
Cu      -2.13299095      -1.32736465       3.42471030
Cu      -4.17203617       0.00000000       2.59989470
Cu      -3.42471030       2.13299095       1.32736465
Cu      -2.59989470       4.17203617       0.00000000
Cu       0.00000000       4.34969271       0.00000000
Cu       2.59989470       4.17203617       0.00000000
Cu       3.42471030       2.13299095       1.32736465
Cu       2.09869012       0.00000000       1.26355928
Cu       0.00000000      -1.26355928       2.09869012
Cu      -2.09869012       0.00000000       1.26355928
Cu      -1.26355928       2.09869012       0.00000000
Cu       1.26355928       2.09869012       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.34969271       0.00000000       0.00000000
Cu       3.42471030      -2.13299095       1.32736465
Cu       1.32736465      -3.42471030       2.13299095
Cu      -1.32736465      -3.42471030       2.13299095
Cu      -3.42471030      -2.13299095       1.32736465
N       0.00000000      -1.07388901       7.18419271
N       0.00000000       1.07388901       7.18419271
C       0.00000000       0.00000000       6.33881144
C       0.00000000       0.68149693       8.52349436
Cu       0.00000000      -1.26355928      -2.09869012
C       0.00000000      -0.68149693       8.52349436
Cu      -4.17203617       0.00000000      -2.59989470
C       0.00000000       2.44136631       6.73442033
C       1.22155254       3.10444901       6.53286517
C       1.21477911       4.45712226       6.16221347
Cu      -2.13299095       1.32736465      -3.42471030
C       0.00000000       5.13381755       5.98908671
Cu       0.00000000       2.59989470      -4.17203617
C      -1.21477911       4.45712226       6.16221347
Cu       2.13299095       1.32736465      -3.42471030
C      -1.22155254       3.10444901       6.53286517
H       2.15513970       2.56804334       6.69815808
Cu       4.17203617       0.00000000      -2.59989470
C      -6.73442033       0.00000000       2.44136631
Cu       3.42471030      -2.13299095      -1.32736465
Cu       2.59989470      -4.17203617       0.00000000
Cu       0.00000000      -4.34969271       0.00000000
N      -1.07388901      -7.18419271       0.00000000
Cu      -2.59989470      -4.17203617       0.00000000
Cu      -3.42471030      -2.13299095      -1.32736465
Cu      -2.09869012       0.00000000      -1.26355928
H      -2.15513970       2.56804334       6.69815808
Cu       0.00000000       1.26355928      -2.09869012
H       6.69815808       2.15513970      -2.56804334
Cu       2.09869012       0.00000000      -1.26355928
Cu       1.26355928      -2.09869012       0.00000000
Cu      -1.26355928      -2.09869012       0.00000000
C      -3.10444901      -6.53286517       1.22155254
Cu      -4.34969271       0.00000000       0.00000000
Cu      -3.42471030       2.13299095      -1.32736465
Cu      -1.32736465       3.42471030      -2.13299095
C       0.00000000      -2.44136631       6.73442033
C      -1.22155254      -3.10444901       6.53286517
C      -1.21477911      -4.45712226       6.16221347
Cu       1.32736465       3.42471030      -2.13299095
C       0.00000000      -5.13381755       5.98908671
Cu       3.42471030       2.13299095      -1.32736465
C       1.21477911      -4.45712226       6.16221347
N       0.00000000       1.07388901      -7.18419271
C       1.22155254      -3.10444901       6.53286517
H      -2.15513970      -2.56804334       6.69815808
N       0.00000000      -1.07388901      -7.18419271
H       6.69815808      -2.15513970      -2.56804334
C       0.00000000       0.00000000      -6.33881144
C       0.00000000      -0.68149693      -8.52349436
H       2.56804334      -6.69815808       2.15513970
C      -3.10444901      -6.53286517      -1.22155254
C       0.00000000       0.68149693      -8.52349436
C      -6.33881144       0.00000000       0.00000000
C       0.00000000      -2.44136631      -6.73442033
H       2.15513970      -2.56804334       6.69815808
C      -1.22155254      -3.10444901      -6.53286517
N       1.07388901      -7.18419271       0.00000000
C      -1.21477911      -4.45712226      -6.16221347
C      -8.52349436       0.00000000      -0.68149693
C       0.00000000      -5.13381755      -5.98908671
C      -4.45712226      -6.16221347       1.21477911
C       0.00000000      -6.33881144       0.00000000
C       1.21477911      -4.45712226      -6.16221347
H      -2.56804334      -6.69815808      -2.15513970
N       1.07388901       7.18419271       0.00000000
N      -1.07388901       7.18419271       0.00000000
C       0.00000000       6.33881144       0.00000000
C       0.68149693       8.52349436       0.00000000
C       1.22155254      -3.10444901      -6.53286517
C      -0.68149693       8.52349436       0.00000000
H      -2.15513970      -2.56804334      -6.69815808
C       2.44136631       6.73442033       0.00000000
C       3.10444901       6.53286517      -1.22155254
C       4.45712226       6.16221347      -1.21477911
C      -8.52349436       0.00000000       0.68149693
C       5.13381755       5.98908671       0.00000000
H      -6.69815808       2.15513970       2.56804334
C       4.45712226       6.16221347       1.21477911
C       0.68149693      -8.52349436       0.00000000
C       3.10444901       6.53286517       1.22155254
H       2.56804334       6.69815808      -2.15513970
H      -2.56804334      -6.69815808       2.15513970
H      -6.69815808      -2.15513970      -2.56804334
C      -6.73442033       0.00000000      -2.44136631
H       6.69815808       2.15513970       2.56804334
C      -6.53286517       1.22155254      -3.10444901
Cu       2.13299095      -1.32736465      -3.42471030
C       5.98908671       0.00000000      -5.13381755
C      -6.16221347       1.21477911      -4.45712226
H       2.15513970      -2.56804334      -6.69815808
H       2.56804334       6.69815808       2.15513970
C      -6.16221347       1.21477911       4.45712226
Cu       1.32736465      -3.42471030      -2.13299095
C      -6.16221347      -1.21477911       4.45712226
C      -5.98908671       0.00000000       5.13381755
C       2.44136631      -6.73442033       0.00000000
C       6.73442033       0.00000000      -2.44136631
C       3.10444901      -6.53286517      -1.22155254
C      -5.13381755      -5.98908671       0.00000000
C       4.45712226      -6.16221347      -1.21477911
C      -2.44136631       6.73442033       0.00000000
C      -3.10444901       6.53286517       1.22155254
C      -4.45712226       6.16221347       1.21477911
C      -5.98908671       0.00000000      -5.13381755
C      -5.13381755       5.98908671       0.00000000
C       5.13381755      -5.98908671       0.00000000
C      -4.45712226       6.16221347      -1.21477911
C       0.00000000       2.44136631      -6.73442033
C      -3.10444901       6.53286517      -1.22155254
H      -2.56804334       6.69815808       2.15513970
C       1.22155254       3.10444901      -6.53286517
N      -7.18419271       0.00000000      -1.07388901
C       1.21477911       4.45712226      -6.16221347
N      -7.18419271       0.00000000       1.07388901
C       0.00000000       5.13381755      -5.98908671
Cu       0.00000000      -2.59989470      -4.17203617
C       4.45712226      -6.16221347       1.21477911
C      -1.21477911       4.45712226      -6.16221347
C      -6.16221347      -1.21477911      -4.45712226
H      -2.56804334       6.69815808      -2.15513970
C      -1.22155254       3.10444901      -6.53286517
C       6.16221347       1.21477911      -4.45712226
H       2.15513970       2.56804334      -6.69815808
C       3.10444901      -6.53286517       1.22155254
C       6.53286517       1.22155254      -3.10444901
C      -4.45712226      -6.16221347      -1.21477911
H       2.56804334      -6.69815808      -2.15513970
C      -0.68149693      -8.52349436       0.00000000
C      -6.53286517      -1.22155254       3.10444901
N       7.18419271       0.00000000       1.07388901
N       7.18419271       0.00000000      -1.07388901
C       6.33881144       0.00000000       0.00000000
C       8.52349436       0.00000000       0.68149693
Cu      -1.32736465      -3.42471030      -2.13299095
C       8.52349436       0.00000000      -0.68149693
C      -6.53286517      -1.22155254      -3.10444901
C       6.73442033       0.00000000       2.44136631
C       6.53286517      -1.22155254       3.10444901
C       6.16221347      -1.21477911       4.45712226
H      -6.69815808       2.15513970      -2.56804334
C       5.98908671       0.00000000       5.13381755
C      -6.53286517       1.22155254       3.10444901
C       6.16221347       1.21477911       4.45712226
H      -2.15513970       2.56804334      -6.69815808
C       6.53286517       1.22155254       3.10444901
H       6.69815808      -2.15513970       2.56804334
C       6.16221347      -1.21477911      -4.45712226
C      -2.44136631      -6.73442033       0.00000000
Cu      -2.13299095      -1.32736465      -3.42471030
Cu       0.00000000       0.00000000      -4.34969271
H      -6.69815808      -2.15513970       2.56804334
C       6.53286517      -1.22155254      -3.10444901
H      -2.15984150      -4.98458341      -6.03745596
H       0.00000000      -6.19503653      -5.74082416
H       2.15984150      -4.98458341      -6.03745596
H      -6.03745596      -2.15984150      -4.98458341
H       0.00000000       1.39256601      -9.34330062
H       0.00000000      -1.39256601      -9.34330062
H      -5.74082416       0.00000000      -6.19503653
H      -6.03745596       2.15984150      -4.98458341
H      -4.98458341       6.03745596       2.15984150
H      -6.19503653       5.74082416       0.00000000
H      -4.98458341       6.03745596      -2.15984150
H      -2.15984150       4.98458341       6.03745596
H       0.00000000       6.19503653       5.74082416
H       2.15984150       4.98458341       6.03745596
H       0.00000000       1.39256601       9.34330062
H       0.00000000      -1.39256601       9.34330062
H       6.03745596       2.15984150       4.98458341
H       5.74082416       0.00000000       6.19503653
H       6.03745596      -2.15984150       4.98458341
H      -2.15984150      -4.98458341       6.03745596
H       0.00000000      -6.19503653       5.74082416
H       2.15984150      -4.98458341       6.03745596
H      -4.98458341      -6.03745596       2.15984150
H      -6.19503653      -5.74082416       0.00000000
H      -4.98458341      -6.03745596      -2.15984150
H       4.98458341      -6.03745596      -2.15984150
H       6.19503653      -5.74082416       0.00000000
H       4.98458341      -6.03745596       2.15984150
H       9.34330062       0.00000000      -1.39256601
H       9.34330062       0.00000000       1.39256601
H      -9.34330062       0.00000000      -1.39256601
H      -9.34330062       0.00000000       1.39256601
H       4.98458341       6.03745596      -2.15984150
H       6.19503653       5.74082416       0.00000000
H       4.98458341       6.03745596       2.15984150
H       6.03745596       2.15984150      -4.98458341
H       5.74082416       0.00000000      -6.19503653
H       6.03745596      -2.15984150      -4.98458341
H       1.39256601      -9.34330062       0.00000000
H      -1.39256601      -9.34330062       0.00000000
H      -6.03745596      -2.15984150       4.98458341
H      -5.74082416       0.00000000       6.19503653
H      -6.03745596       2.15984150       4.98458341
H       2.15984150       4.98458341      -6.03745596
H       0.00000000       6.19503653      -5.74082416
H      -2.15984150       4.98458341      -6.03745596
H       1.39256601       9.34330062       0.00000000
H      -1.39256601       9.34330062       0.00000000

109
[Cu55(NHC)6_A]5+
Cu       0.00000000       2.61717411       4.13803644
Cu       2.10604490       1.31451482       3.43976526
Cu       0.00000000       0.00000000       4.47605327
Cu      -2.10604490       1.31451482       3.43976526
Cu      -1.31451482       3.43976526       2.10604490
Cu       1.31451482       3.43976526       2.10604490
Cu       0.00000000       1.24523899       2.10906920
Cu       4.13803644       0.00000000       2.61717411
Cu       2.10604490      -1.31451482       3.43976526
Cu       0.00000000      -2.61717411       4.13803644
Cu      -2.10604490      -1.31451482       3.43976526
Cu      -4.13803644       0.00000000       2.61717411
Cu      -3.43976526       2.10604490       1.31451482
Cu      -2.61717411       4.13803644       0.00000000
Cu       0.00000000       4.47605327       0.00000000
Cu       2.61717411       4.13803644       0.00000000
Cu       3.43976526       2.10604490       1.31451482
Cu       2.10906920       0.00000000       1.24523899
Cu       0.00000000      -1.24523899       2.10906920
Cu      -2.10906920       0.00000000       1.24523899
Cu      -1.24523899       2.10906920       0.00000000
Cu       1.24523899       2.10906920       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.47605327       0.00000000       0.00000000
Cu       3.43976526      -2.10604490       1.31451482
Cu       1.31451482      -3.43976526       2.10604490
Cu      -1.31451482      -3.43976526       2.10604490
Cu      -3.43976526      -2.10604490       1.31451482
N       0.00000000      -1.06228431       7.33094844
N       0.00000000       1.06228431       7.33094844
C       0.00000000       0.00000000       6.47866380
C       0.00000000       0.68273011       8.66317866
H       0.00000000       1.39180714       9.48376582
C       0.00000000      -0.68273011       8.66317866
H       0.00000000      -1.39180714       9.48376582
H       0.00000000       2.02653076       7.01154697
Cu      -2.10604490      -1.31451482      -3.43976526
Cu       0.00000000       0.00000000      -4.47605327
Cu       3.43976526       2.10604490      -1.31451482
N       0.00000000       1.06228431      -7.33094844
N       0.00000000      -1.06228431      -7.33094844
C       0.00000000       0.00000000      -6.47866380
Cu       2.10604490      -1.31451482      -3.43976526
Cu       1.31451482      -3.43976526      -2.10604490
C       0.00000000      -0.68273011      -8.66317866
H       0.00000000      -1.39180714      -9.48376582
C       0.00000000       0.68273011      -8.66317866
Cu      -1.31451482      -3.43976526      -2.10604490
N      -7.33094844       0.00000000      -1.06228431
H       0.00000000       1.39180714      -9.48376582
H       0.00000000      -2.02653076      -7.01154697
H       9.48376582       0.00000000      -1.39180714
H       2.02653076      -7.01154697       0.00000000
Cu       0.00000000      -1.24523899      -2.10906920
Cu      -4.13803644       0.00000000      -2.61717411
H       7.01154697       0.00000000       2.02653076
Cu       2.10604490       1.31451482      -3.43976526
H      -7.01154697       0.00000000       2.02653076
H       7.01154697       0.00000000      -2.02653076
N       7.33094844       0.00000000       1.06228431
H       9.48376582       0.00000000       1.39180714
H       1.39180714      -9.48376582       0.00000000
Cu      -2.10604490       1.31451482      -3.43976526
Cu       0.00000000       2.61717411      -4.13803644
H       0.00000000      -2.02653076       7.01154697
Cu       3.43976526      -2.10604490      -1.31451482
Cu       2.61717411      -4.13803644       0.00000000
Cu       0.00000000      -4.47605327       0.00000000
Cu      -2.61717411      -4.13803644       0.00000000
N      -1.06228431      -7.33094844       0.00000000
N      -7.33094844       0.00000000       1.06228431
C      -6.47866380       0.00000000       0.00000000
C      -8.66317866       0.00000000      -0.68273011
Cu      -3.43976526      -2.10604490      -1.31451482
Cu      -2.10906920       0.00000000      -1.24523899
Cu       0.00000000       1.24523899      -2.10906920
Cu       2.10906920       0.00000000      -1.24523899
Cu       1.24523899      -2.10906920       0.00000000
Cu      -1.24523899      -2.10906920       0.00000000
Cu      -4.47605327       0.00000000       0.00000000
Cu      -3.43976526       2.10604490      -1.31451482
Cu      -1.31451482       3.43976526      -2.10604490
Cu       1.31451482       3.43976526      -2.10604490
H      -9.48376582       0.00000000      -1.39180714
C      -8.66317866       0.00000000       0.68273011
H      -9.48376582       0.00000000       1.39180714
H      -7.01154697       0.00000000      -2.02653076
C       0.00000000      -6.47866380       0.00000000
N       7.33094844       0.00000000      -1.06228431
H      -2.02653076      -7.01154697       0.00000000
C      -0.68273011      -8.66317866       0.00000000
H       0.00000000       2.02653076      -7.01154697
H      -1.39180714      -9.48376582       0.00000000
N       1.06228431       7.33094844       0.00000000
N      -1.06228431       7.33094844       0.00000000
C       0.00000000       6.47866380       0.00000000
C       0.68273011       8.66317866       0.00000000
H       1.39180714       9.48376582       0.00000000
C      -0.68273011       8.66317866       0.00000000
H      -1.39180714       9.48376582       0.00000000
H       2.02653076       7.01154697       0.00000000
C       0.68273011      -8.66317866       0.00000000
C       8.66317866       0.00000000       0.68273011
Cu       0.00000000      -2.61717411      -4.13803644
H      -2.02653076       7.01154697       0.00000000
N       1.06228431      -7.33094844       0.00000000
C       6.47866380       0.00000000       0.00000000
Cu       4.13803644       0.00000000      -2.61717411
C       8.66317866       0.00000000      -0.68273011
109
[Cu55(NHC)6_A]3+
Cu       0.00000000       2.61897035       4.11980205
Cu       2.10991868       1.31759584       3.44542580
Cu       0.00000000       0.00000000       4.41792282
Cu      -2.10991868       1.31759584       3.44542580
Cu      -1.31759584       3.44542580       2.10991868
Cu       1.31759584       3.44542580       2.10991868
Cu       0.00000000       1.24842446       2.10111039
Cu       4.11980205       0.00000000       2.61897035
Cu       2.10991868      -1.31759584       3.44542580
Cu       0.00000000      -2.61897035       4.11980205
Cu      -2.10991868      -1.31759584       3.44542580
Cu      -4.11980205       0.00000000       2.61897035
Cu      -3.44542580       2.10991868       1.31759584
Cu      -2.61897035       4.11980205       0.00000000
Cu       0.00000000       4.41792282       0.00000000
Cu       2.61897035       4.11980205       0.00000000
Cu       3.44542580       2.10991868       1.31759584
Cu       2.10111039       0.00000000       1.24842446
Cu       0.00000000      -1.24842446       2.10111039
Cu      -2.10111039       0.00000000       1.24842446
Cu      -1.24842446       2.10111039       0.00000000
Cu       1.24842446       2.10111039       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.41792282       0.00000000       0.00000000
Cu       3.44542580      -2.10991868       1.31759584
Cu       1.31759584      -3.44542580       2.10991868
Cu      -1.31759584      -3.44542580       2.10991868
Cu      -3.44542580      -2.10991868       1.31759584
N       0.00000000      -1.06129593       7.27183347
N       0.00000000       1.06129593       7.27183347
C       0.00000000       0.00000000       6.42091381
C       0.00000000       0.68190178       8.60659519
H       0.00000000       1.39142016       9.42554650
C       0.00000000      -0.68190178       8.60659519
H       0.00000000      -1.39142016       9.42554650
H       0.00000000       2.02039027       6.93557680
Cu      -2.10991868      -1.31759584      -3.44542580
Cu       0.00000000       0.00000000      -4.41792282
Cu       3.44542580       2.10991868      -1.31759584
N       0.00000000       1.06129593      -7.27183347
N       0.00000000      -1.06129593      -7.27183347
C       0.00000000       0.00000000      -6.42091381
Cu       2.10991868      -1.31759584      -3.44542580
Cu       1.31759584      -3.44542580      -2.10991868
C       0.00000000      -0.68190178      -8.60659519
H       0.00000000      -1.39142016      -9.42554650
C       0.00000000       0.68190178      -8.60659519
Cu      -1.31759584      -3.44542580      -2.10991868
N      -7.27183347       0.00000000      -1.06129593
H       0.00000000       1.39142016      -9.42554650
H       0.00000000      -2.02039027      -6.93557680
H       9.42554650       0.00000000      -1.39142016
H       2.02039027      -6.93557680       0.00000000
Cu       0.00000000      -1.24842446      -2.10111039
Cu      -4.11980205       0.00000000      -2.61897035
H       6.93557680       0.00000000       2.02039027
Cu       2.10991868       1.31759584      -3.44542580
H      -6.93557680       0.00000000       2.02039027
H       6.93557680       0.00000000      -2.02039027
N       7.27183347       0.00000000       1.06129593
H       9.42554650       0.00000000       1.39142016
H       1.39142016      -9.42554650       0.00000000
Cu      -2.10991868       1.31759584      -3.44542580
Cu       0.00000000       2.61897035      -4.11980205
H       0.00000000      -2.02039027       6.93557680
Cu       3.44542580      -2.10991868      -1.31759584
Cu       2.61897035      -4.11980205       0.00000000
Cu       0.00000000      -4.41792282       0.00000000
Cu      -2.61897035      -4.11980205       0.00000000
N      -1.06129593      -7.27183347       0.00000000
N      -7.27183347       0.00000000       1.06129593
C      -6.42091381       0.00000000       0.00000000
C      -8.60659519       0.00000000      -0.68190178
Cu      -3.44542580      -2.10991868      -1.31759584
Cu      -2.10111039       0.00000000      -1.24842446
Cu       0.00000000       1.24842446      -2.10111039
Cu       2.10111039       0.00000000      -1.24842446
Cu       1.24842446      -2.10111039       0.00000000
Cu      -1.24842446      -2.10111039       0.00000000
Cu      -4.41792282       0.00000000       0.00000000
Cu      -3.44542580       2.10991868      -1.31759584
Cu      -1.31759584       3.44542580      -2.10991868
Cu       1.31759584       3.44542580      -2.10991868
H      -9.42554650       0.00000000      -1.39142016
C      -8.60659519       0.00000000       0.68190178
H      -9.42554650       0.00000000       1.39142016
H      -6.93557680       0.00000000      -2.02039027
C       0.00000000      -6.42091381       0.00000000
N       7.27183347       0.00000000      -1.06129593
H      -2.02039027      -6.93557680       0.00000000
C      -0.68190178      -8.60659519       0.00000000
H       0.00000000       2.02039027      -6.93557680
H      -1.39142016      -9.42554650       0.00000000
N       1.06129593       7.27183347       0.00000000
N      -1.06129593       7.27183347       0.00000000
C       0.00000000       6.42091381       0.00000000
C       0.68190178       8.60659519       0.00000000
H       1.39142016       9.42554650       0.00000000
C      -0.68190178       8.60659519       0.00000000
H      -1.39142016       9.42554650       0.00000000
H       2.02039027       6.93557680       0.00000000
C       0.68190178      -8.60659519       0.00000000
C       8.60659519       0.00000000       0.68190178
Cu       0.00000000      -2.61897035      -4.11980205
H      -2.02039027       6.93557680       0.00000000
N       1.06129593      -7.27183347       0.00000000
C       6.42091381       0.00000000       0.00000000
Cu       4.11980205       0.00000000      -2.61897035
C       8.60659519       0.00000000      -0.68190178

109
 [Cu55(NHC)6_A]-
Cu       0.00000000       2.64518493       4.09903890
Cu       2.12105919       1.33109864       3.46561828
Cu       0.00000000       0.00000000       4.34163688
Cu      -2.12105919       1.33109864       3.46561828
Cu      -1.33109864       3.46561828       2.12105919
Cu       1.33109864       3.46561828       2.12105919
Cu       0.00000000       1.26072977       2.09274578
Cu       4.09903890       0.00000000       2.64518493
Cu       2.12105919      -1.33109864       3.46561828
Cu       0.00000000      -2.64518493       4.09903890
Cu      -2.12105919      -1.33109864       3.46561828
Cu      -4.09903890       0.00000000       2.64518493
Cu      -3.46561828       2.12105919       1.33109864
Cu      -2.64518493       4.09903890       0.00000000
Cu       0.00000000       4.34163688       0.00000000
Cu       2.64518493       4.09903890       0.00000000
Cu       3.46561828       2.12105919       1.33109864
Cu       2.09274578       0.00000000       1.26072977
Cu       0.00000000      -1.26072977       2.09274578
Cu      -2.09274578       0.00000000       1.26072977
Cu      -1.26072977       2.09274578       0.00000000
Cu       1.26072977       2.09274578       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.34163688       0.00000000       0.00000000
Cu       3.46561828      -2.12105919       1.33109864
Cu       1.33109864      -3.46561828       2.12105919
Cu      -1.33109864      -3.46561828       2.12105919
Cu      -3.46561828      -2.12105919       1.33109864
N       0.00000000      -1.06239516       7.17903007
N       0.00000000       1.06239516       7.17903007
C       0.00000000       0.00000000       6.32693719
C       0.00000000       0.68307418       8.51458307
H       0.00000000       1.39041548       9.33535570
C       0.00000000      -0.68307418       8.51458307
H       0.00000000      -1.39041548       9.33535570
H       0.00000000       2.01224465       6.80719514
Cu      -2.12105919      -1.33109864      -3.46561828
Cu       0.00000000       0.00000000      -4.34163688
Cu       3.46561828       2.12105919      -1.33109864
N       0.00000000       1.06239516      -7.17903007
N       0.00000000      -1.06239516      -7.17903007
C       0.00000000       0.00000000      -6.32693719
Cu       2.12105919      -1.33109864      -3.46561828
Cu       1.33109864      -3.46561828      -2.12105919
C       0.00000000      -0.68307418      -8.51458307
H       0.00000000      -1.39041548      -9.33535570
C       0.00000000       0.68307418      -8.51458307
Cu      -1.33109864      -3.46561828      -2.12105919
N      -7.17903007       0.00000000      -1.06239516
H       0.00000000       1.39041548      -9.33535570
H       0.00000000      -2.01224465      -6.80719514
H       9.33535570       0.00000000      -1.39041548
H       2.01224465      -6.80719514       0.00000000
Cu       0.00000000      -1.26072977      -2.09274578
Cu      -4.09903890       0.00000000      -2.64518493
H       6.80719514       0.00000000       2.01224465
Cu       2.12105919       1.33109864      -3.46561828
H      -6.80719514       0.00000000       2.01224465
H       6.80719514       0.00000000      -2.01224465
N       7.17903007       0.00000000       1.06239516
H       9.33535570       0.00000000       1.39041548
H       1.39041548      -9.33535570       0.00000000
Cu      -2.12105919       1.33109864      -3.46561828
Cu       0.00000000       2.64518493      -4.09903890
H       0.00000000      -2.01224465       6.80719514
Cu       3.46561828      -2.12105919      -1.33109864
Cu       2.64518493      -4.09903890       0.00000000
Cu       0.00000000      -4.34163688       0.00000000
Cu      -2.64518493      -4.09903890       0.00000000
N      -1.06239516      -7.17903007       0.00000000
N      -7.17903007       0.00000000       1.06239516
C      -6.32693719       0.00000000       0.00000000
C      -8.51458307       0.00000000      -0.68307418
Cu      -3.46561828      -2.12105919      -1.33109864
Cu      -2.09274578       0.00000000      -1.26072977
Cu       0.00000000       1.26072977      -2.09274578
Cu       2.09274578       0.00000000      -1.26072977
Cu       1.26072977      -2.09274578       0.00000000
Cu      -1.26072977      -2.09274578       0.00000000
Cu      -4.34163688       0.00000000       0.00000000
Cu      -3.46561828       2.12105919      -1.33109864
Cu      -1.33109864       3.46561828      -2.12105919
Cu       1.33109864       3.46561828      -2.12105919
H      -9.33535570       0.00000000      -1.39041548
C      -8.51458307       0.00000000       0.68307418
H      -9.33535570       0.00000000       1.39041548
H      -6.80719514       0.00000000      -2.01224465
C       0.00000000      -6.32693719       0.00000000
N       7.17903007       0.00000000      -1.06239516
H      -2.01224465      -6.80719514       0.00000000
C      -0.68307418      -8.51458307       0.00000000
H       0.00000000       2.01224465      -6.80719514
H      -1.39041548      -9.33535570       0.00000000
N       1.06239516       7.17903007       0.00000000
N      -1.06239516       7.17903007       0.00000000
C       0.00000000       6.32693719       0.00000000
C       0.68307418       8.51458307       0.00000000
H       1.39041548       9.33535570       0.00000000
C      -0.68307418       8.51458307       0.00000000
H      -1.39041548       9.33535570       0.00000000
H       2.01224465       6.80719514       0.00000000
C       0.68307418      -8.51458307       0.00000000
C       8.51458307       0.00000000       0.68307418
Cu       0.00000000      -2.64518493      -4.09903890
H      -2.01224465       6.80719514       0.00000000
N       1.06239516      -7.17903007       0.00000000
C       6.32693719       0.00000000       0.00000000
Cu       4.09903890       0.00000000      -2.64518493
C       8.51458307       0.00000000      -0.68307418

229
[Cu55(NHC)6_B]7+
Cu       0.00000000       2.59989470       4.17203617
Cu       2.13299095       1.32736465       3.42471030
Cu       0.00000000       0.00000000       4.34969271
Cu      -2.13299095       1.32736465       3.42471030
Cu      -1.32736465       3.42471030       2.13299095
Cu       1.32736465       3.42471030       2.13299095
Cu       0.00000000       1.26355928       2.09869012
Cu       4.17203617       0.00000000       2.59989470
Cu       2.13299095      -1.32736465       3.42471030
Cu       0.00000000      -2.59989470       4.17203617
Cu      -2.13299095      -1.32736465       3.42471030
Cu      -4.17203617       0.00000000       2.59989470
Cu      -3.42471030       2.13299095       1.32736465
Cu      -2.59989470       4.17203617       0.00000000
Cu       0.00000000       4.34969271       0.00000000
Cu       2.59989470       4.17203617       0.00000000
Cu       3.42471030       2.13299095       1.32736465
Cu       2.09869012       0.00000000       1.26355928
Cu       0.00000000      -1.26355928       2.09869012
Cu      -2.09869012       0.00000000       1.26355928
Cu      -1.26355928       2.09869012       0.00000000
Cu       1.26355928       2.09869012       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.34969271       0.00000000       0.00000000
Cu       3.42471030      -2.13299095       1.32736465
Cu       1.32736465      -3.42471030       2.13299095
Cu      -1.32736465      -3.42471030       2.13299095
Cu      -3.42471030      -2.13299095       1.32736465
N       0.00000000      -1.07388901       7.18419271
N       0.00000000       1.07388901       7.18419271
C       0.00000000       0.00000000       6.33881144
C       0.00000000       0.68149693       8.52349436
Cu       0.00000000      -1.26355928      -2.09869012
C       0.00000000      -0.68149693       8.52349436
Cu      -4.17203617       0.00000000      -2.59989470
C       0.00000000       2.44136631       6.73442033
C       1.22155254       3.10444901       6.53286517
C       1.21477911       4.45712226       6.16221347
Cu      -2.13299095       1.32736465      -3.42471030
C       0.00000000       5.13381755       5.98908671
Cu       0.00000000       2.59989470      -4.17203617
C      -1.21477911       4.45712226       6.16221347
Cu       2.13299095       1.32736465      -3.42471030
C      -1.22155254       3.10444901       6.53286517
H       2.15513970       2.56804334       6.69815808
Cu       4.17203617       0.00000000      -2.59989470
C      -6.73442033       0.00000000       2.44136631
Cu       3.42471030      -2.13299095      -1.32736465
Cu       2.59989470      -4.17203617       0.00000000
Cu       0.00000000      -4.34969271       0.00000000
N      -1.07388901      -7.18419271       0.00000000
Cu      -2.59989470      -4.17203617       0.00000000
Cu      -3.42471030      -2.13299095      -1.32736465
Cu      -2.09869012       0.00000000      -1.26355928
H      -2.15513970       2.56804334       6.69815808
Cu       0.00000000       1.26355928      -2.09869012
H       6.69815808       2.15513970      -2.56804334
Cu       2.09869012       0.00000000      -1.26355928
Cu       1.26355928      -2.09869012       0.00000000
Cu      -1.26355928      -2.09869012       0.00000000
C      -3.10444901      -6.53286517       1.22155254
Cu      -4.34969271       0.00000000       0.00000000
Cu      -3.42471030       2.13299095      -1.32736465
Cu      -1.32736465       3.42471030      -2.13299095
C       0.00000000      -2.44136631       6.73442033
C      -1.22155254      -3.10444901       6.53286517
C      -1.21477911      -4.45712226       6.16221347
Cu       1.32736465       3.42471030      -2.13299095
C       0.00000000      -5.13381755       5.98908671
Cu       3.42471030       2.13299095      -1.32736465
C       1.21477911      -4.45712226       6.16221347
N       0.00000000       1.07388901      -7.18419271
C       1.22155254      -3.10444901       6.53286517
H      -2.15513970      -2.56804334       6.69815808
N       0.00000000      -1.07388901      -7.18419271
H       6.69815808      -2.15513970      -2.56804334
C       0.00000000       0.00000000      -6.33881144
C       0.00000000      -0.68149693      -8.52349436
H       2.56804334      -6.69815808       2.15513970
C      -3.10444901      -6.53286517      -1.22155254
C       0.00000000       0.68149693      -8.52349436
C      -6.33881144       0.00000000       0.00000000
C       0.00000000      -2.44136631      -6.73442033
H       2.15513970      -2.56804334       6.69815808
C      -1.22155254      -3.10444901      -6.53286517
N       1.07388901      -7.18419271       0.00000000
C      -1.21477911      -4.45712226      -6.16221347
C      -8.52349436       0.00000000      -0.68149693
C       0.00000000      -5.13381755      -5.98908671
C      -4.45712226      -6.16221347       1.21477911
C       0.00000000      -6.33881144       0.00000000
C       1.21477911      -4.45712226      -6.16221347
H      -2.56804334      -6.69815808      -2.15513970
N       1.07388901       7.18419271       0.00000000
N      -1.07388901       7.18419271       0.00000000
C       0.00000000       6.33881144       0.00000000
C       0.68149693       8.52349436       0.00000000
C       1.22155254      -3.10444901      -6.53286517
C      -0.68149693       8.52349436       0.00000000
H      -2.15513970      -2.56804334      -6.69815808
C       2.44136631       6.73442033       0.00000000
C       3.10444901       6.53286517      -1.22155254
C       4.45712226       6.16221347      -1.21477911
C      -8.52349436       0.00000000       0.68149693
C       5.13381755       5.98908671       0.00000000
H      -6.69815808       2.15513970       2.56804334
C       4.45712226       6.16221347       1.21477911
C       0.68149693      -8.52349436       0.00000000
C       3.10444901       6.53286517       1.22155254
H       2.56804334       6.69815808      -2.15513970
H      -2.56804334      -6.69815808       2.15513970
H      -6.69815808      -2.15513970      -2.56804334
C      -6.73442033       0.00000000      -2.44136631
H       6.69815808       2.15513970       2.56804334
C      -6.53286517       1.22155254      -3.10444901
Cu       2.13299095      -1.32736465      -3.42471030
C       5.98908671       0.00000000      -5.13381755
C      -6.16221347       1.21477911      -4.45712226
H       2.15513970      -2.56804334      -6.69815808
H       2.56804334       6.69815808       2.15513970
C      -6.16221347       1.21477911       4.45712226
Cu       1.32736465      -3.42471030      -2.13299095
C      -6.16221347      -1.21477911       4.45712226
C      -5.98908671       0.00000000       5.13381755
C       2.44136631      -6.73442033       0.00000000
C       6.73442033       0.00000000      -2.44136631
C       3.10444901      -6.53286517      -1.22155254
C      -5.13381755      -5.98908671       0.00000000
C       4.45712226      -6.16221347      -1.21477911
C      -2.44136631       6.73442033       0.00000000
C      -3.10444901       6.53286517       1.22155254
C      -4.45712226       6.16221347       1.21477911
C      -5.98908671       0.00000000      -5.13381755
C      -5.13381755       5.98908671       0.00000000
C       5.13381755      -5.98908671       0.00000000
C      -4.45712226       6.16221347      -1.21477911
C       0.00000000       2.44136631      -6.73442033
C      -3.10444901       6.53286517      -1.22155254
H      -2.56804334       6.69815808       2.15513970
C       1.22155254       3.10444901      -6.53286517
N      -7.18419271       0.00000000      -1.07388901
C       1.21477911       4.45712226      -6.16221347
N      -7.18419271       0.00000000       1.07388901
C       0.00000000       5.13381755      -5.98908671
Cu       0.00000000      -2.59989470      -4.17203617
C       4.45712226      -6.16221347       1.21477911
C      -1.21477911       4.45712226      -6.16221347
C      -6.16221347      -1.21477911      -4.45712226
H      -2.56804334       6.69815808      -2.15513970
C      -1.22155254       3.10444901      -6.53286517
C       6.16221347       1.21477911      -4.45712226
H       2.15513970       2.56804334      -6.69815808
C       3.10444901      -6.53286517       1.22155254
C       6.53286517       1.22155254      -3.10444901
C      -4.45712226      -6.16221347      -1.21477911
H       2.56804334      -6.69815808      -2.15513970
C      -0.68149693      -8.52349436       0.00000000
C      -6.53286517      -1.22155254       3.10444901
N       7.18419271       0.00000000       1.07388901
N       7.18419271       0.00000000      -1.07388901
C       6.33881144       0.00000000       0.00000000
C       8.52349436       0.00000000       0.68149693
Cu      -1.32736465      -3.42471030      -2.13299095
C       8.52349436       0.00000000      -0.68149693
C      -6.53286517      -1.22155254      -3.10444901
C       6.73442033       0.00000000       2.44136631
C       6.53286517      -1.22155254       3.10444901
C       6.16221347      -1.21477911       4.45712226
H      -6.69815808       2.15513970      -2.56804334
C       5.98908671       0.00000000       5.13381755
C      -6.53286517       1.22155254       3.10444901
C       6.16221347       1.21477911       4.45712226
H      -2.15513970       2.56804334      -6.69815808
C       6.53286517       1.22155254       3.10444901
H       6.69815808      -2.15513970       2.56804334
C       6.16221347      -1.21477911      -4.45712226
C      -2.44136631      -6.73442033       0.00000000
Cu      -2.13299095      -1.32736465      -3.42471030
Cu       0.00000000       0.00000000      -4.34969271
H      -6.69815808      -2.15513970       2.56804334
C       6.53286517      -1.22155254      -3.10444901
H      -2.15984150      -4.98458341      -6.03745596
H       0.00000000      -6.19503653      -5.74082416
H       2.15984150      -4.98458341      -6.03745596
H      -6.03745596      -2.15984150      -4.98458341
H       0.00000000       1.39256601      -9.34330062
H       0.00000000      -1.39256601      -9.34330062
H      -5.74082416       0.00000000      -6.19503653
H      -6.03745596       2.15984150      -4.98458341
H      -4.98458341       6.03745596       2.15984150
H      -6.19503653       5.74082416       0.00000000
H      -4.98458341       6.03745596      -2.15984150
H      -2.15984150       4.98458341       6.03745596
H       0.00000000       6.19503653       5.74082416
H       2.15984150       4.98458341       6.03745596
H       0.00000000       1.39256601       9.34330062
H       0.00000000      -1.39256601       9.34330062
H       6.03745596       2.15984150       4.98458341
H       5.74082416       0.00000000       6.19503653
H       6.03745596      -2.15984150       4.98458341
H      -2.15984150      -4.98458341       6.03745596
H       0.00000000      -6.19503653       5.74082416
H       2.15984150      -4.98458341       6.03745596
H      -4.98458341      -6.03745596       2.15984150
H      -6.19503653      -5.74082416       0.00000000
H      -4.98458341      -6.03745596      -2.15984150
H       4.98458341      -6.03745596      -2.15984150
H       6.19503653      -5.74082416       0.00000000
H       4.98458341      -6.03745596       2.15984150
H       9.34330062       0.00000000      -1.39256601
H       9.34330062       0.00000000       1.39256601
H      -9.34330062       0.00000000      -1.39256601
H      -9.34330062       0.00000000       1.39256601
H       4.98458341       6.03745596      -2.15984150
H       6.19503653       5.74082416       0.00000000
H       4.98458341       6.03745596       2.15984150
H       6.03745596       2.15984150      -4.98458341
H       5.74082416       0.00000000      -6.19503653
H       6.03745596      -2.15984150      -4.98458341
H       1.39256601      -9.34330062       0.00000000
H      -1.39256601      -9.34330062       0.00000000
H      -6.03745596      -2.15984150       4.98458341
H      -5.74082416       0.00000000       6.19503653
H      -6.03745596       2.15984150       4.98458341
H       2.15984150       4.98458341      -6.03745596
H       0.00000000       6.19503653      -5.74082416
H      -2.15984150       4.98458341      -6.03745596
H       1.39256601       9.34330062       0.00000000
H      -1.39256601       9.34330062       0.00000000

229
[Cu55(NHC)6_B]5+
Cu       0.00000000       2.59478485       4.14439504
Cu       2.12808926       1.31650283       3.42237950
Cu       0.00000000       0.00000000       4.35219686
Cu      -2.12808926       1.31650283       3.42237950
Cu      -1.31650283       3.42237950       2.12808926
Cu       1.31650283       3.42237950       2.12808926
Cu       0.00000000       1.24948740       2.10214262
Cu       4.14439504       0.00000000       2.59478485
Cu       2.12808926      -1.31650283       3.42237950
Cu       0.00000000      -2.59478485       4.14439504
Cu      -2.12808926      -1.31650283       3.42237950
Cu      -4.14439504       0.00000000       2.59478485
Cu      -3.42237950       2.12808926       1.31650283
Cu      -2.59478485       4.14439504       0.00000000
Cu       0.00000000       4.35219686       0.00000000
Cu       2.59478485       4.14439504       0.00000000
Cu       3.42237950       2.12808926       1.31650283
Cu       2.10214262       0.00000000       1.24948740
Cu       0.00000000      -1.24948740       2.10214262
Cu      -2.10214262       0.00000000       1.24948740
Cu      -1.24948740       2.10214262       0.00000000
Cu       1.24948740       2.10214262       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.35219686       0.00000000       0.00000000
Cu       3.42237950      -2.12808926       1.31650283
Cu       1.31650283      -3.42237950       2.12808926
Cu      -1.31650283      -3.42237950       2.12808926
Cu      -3.42237950      -2.12808926       1.31650283
N       0.00000000      -1.07295608       7.19446467
N       0.00000000       1.07295608       7.19446467
C       0.00000000       0.00000000       6.34622929
C       0.00000000       0.68093677       8.53333886
Cu       0.00000000      -1.24948740      -2.10214262
C       0.00000000      -0.68093677       8.53333886
Cu      -4.14439504       0.00000000      -2.59478485
C       0.00000000       2.44737648       6.76474899
C       1.22020258       3.11491993       6.58241693
C       1.21356460       4.47813453       6.25931900
Cu      -2.12808926       1.31650283      -3.42237950
C       0.00000000       5.16028080       6.11256492
Cu       0.00000000       2.59478485      -4.14439504
C      -1.21356460       4.47813453       6.25931900
Cu       2.12808926       1.31650283      -3.42237950
C      -1.22020258       3.11491993       6.58241693
H       2.15281954       2.56751740       6.71256331
Cu       4.14439504       0.00000000      -2.59478485
C      -6.76474899       0.00000000       2.44737648
Cu       3.42237950      -2.12808926      -1.31650283
Cu       2.59478485      -4.14439504       0.00000000
Cu       0.00000000      -4.35219686       0.00000000
N      -1.07295608      -7.19446467       0.00000000
Cu      -2.59478485      -4.14439504       0.00000000
Cu      -3.42237950      -2.12808926      -1.31650283
Cu      -2.10214262       0.00000000      -1.24948740
H      -2.15281954       2.56751740       6.71256331
Cu       0.00000000       1.24948740      -2.10214262
H       6.71256331       2.15281954      -2.56751740
Cu       2.10214262       0.00000000      -1.24948740
Cu       1.24948740      -2.10214262       0.00000000
Cu      -1.24948740      -2.10214262       0.00000000
C      -3.11491993      -6.58241693       1.22020258
Cu      -4.35219686       0.00000000       0.00000000
Cu      -3.42237950       2.12808926      -1.31650283
Cu      -1.31650283       3.42237950      -2.12808926
C       0.00000000      -2.44737648       6.76474899
C      -1.22020258      -3.11491993       6.58241693
C      -1.21356460      -4.47813453       6.25931900
Cu       1.31650283       3.42237950      -2.12808926
C       0.00000000      -5.16028080       6.11256492
Cu       3.42237950       2.12808926      -1.31650283
C       1.21356460      -4.47813453       6.25931900
N       0.00000000       1.07295608      -7.19446467
C       1.22020258      -3.11491993       6.58241693
H      -2.15281954      -2.56751740       6.71256331
N       0.00000000      -1.07295608      -7.19446467
H       6.71256331      -2.15281954      -2.56751740
C       0.00000000       0.00000000      -6.34622929
C       0.00000000      -0.68093677      -8.53333886
H       2.56751740      -6.71256331       2.15281954
C      -3.11491993      -6.58241693      -1.22020258
C       0.00000000       0.68093677      -8.53333886
C      -6.34622929       0.00000000       0.00000000
C       0.00000000      -2.44737648      -6.76474899
H       2.15281954      -2.56751740       6.71256331
C      -1.22020258      -3.11491993      -6.58241693
N       1.07295608      -7.19446467       0.00000000
C      -1.21356460      -4.47813453      -6.25931900
C      -8.53333886       0.00000000      -0.68093677
C       0.00000000      -5.16028080      -6.11256492
C      -4.47813453      -6.25931900       1.21356460
C       0.00000000      -6.34622929       0.00000000
C       1.21356460      -4.47813453      -6.25931900
H      -2.56751740      -6.71256331      -2.15281954
N       1.07295608       7.19446467       0.00000000
N      -1.07295608       7.19446467       0.00000000
C       0.00000000       6.34622929       0.00000000
C       0.68093677       8.53333886       0.00000000
C       1.22020258      -3.11491993      -6.58241693
C      -0.68093677       8.53333886       0.00000000
H      -2.15281954      -2.56751740      -6.71256331
C       2.44737648       6.76474899       0.00000000
C       3.11491993       6.58241693      -1.22020258
C       4.47813453       6.25931900      -1.21356460
C      -8.53333886       0.00000000       0.68093677
C       5.16028080       6.11256492       0.00000000
H      -6.71256331       2.15281954       2.56751740
C       4.47813453       6.25931900       1.21356460
C       0.68093677      -8.53333886       0.00000000
C       3.11491993       6.58241693       1.22020258
H       2.56751740       6.71256331      -2.15281954
H      -2.56751740      -6.71256331       2.15281954
H      -6.71256331      -2.15281954      -2.56751740
C      -6.76474899       0.00000000      -2.44737648
H       6.71256331       2.15281954       2.56751740
C      -6.58241693       1.22020258      -3.11491993
Cu       2.12808926      -1.31650283      -3.42237950
C       6.11256492       0.00000000      -5.16028080
C      -6.25931900       1.21356460      -4.47813453
H       2.15281954      -2.56751740      -6.71256331
H       2.56751740       6.71256331       2.15281954
C      -6.25931900       1.21356460       4.47813453
Cu       1.31650283      -3.42237950      -2.12808926
C      -6.25931900      -1.21356460       4.47813453
C      -6.11256492       0.00000000       5.16028080
C       2.44737648      -6.76474899       0.00000000
C       6.76474899       0.00000000      -2.44737648
C       3.11491993      -6.58241693      -1.22020258
C      -5.16028080      -6.11256492       0.00000000
C       4.47813453      -6.25931900      -1.21356460
C      -2.44737648       6.76474899       0.00000000
C      -3.11491993       6.58241693       1.22020258
C      -4.47813453       6.25931900       1.21356460
C      -6.11256492       0.00000000      -5.16028080
C      -5.16028080       6.11256492       0.00000000
C       5.16028080      -6.11256492       0.00000000
C      -4.47813453       6.25931900      -1.21356460
C       0.00000000       2.44737648      -6.76474899
C      -3.11491993       6.58241693      -1.22020258
H      -2.56751740       6.71256331       2.15281954
C       1.22020258       3.11491993      -6.58241693
N      -7.19446467       0.00000000      -1.07295608
C       1.21356460       4.47813453      -6.25931900
N      -7.19446467       0.00000000       1.07295608
C       0.00000000       5.16028080      -6.11256492
Cu       0.00000000      -2.59478485      -4.14439504
C       4.47813453      -6.25931900       1.21356460
C      -1.21356460       4.47813453      -6.25931900
C      -6.25931900      -1.21356460      -4.47813453
H      -2.56751740       6.71256331      -2.15281954
C      -1.22020258       3.11491993      -6.58241693
C       6.25931900       1.21356460      -4.47813453
H       2.15281954       2.56751740      -6.71256331
C       3.11491993      -6.58241693       1.22020258
C       6.58241693       1.22020258      -3.11491993
C      -4.47813453      -6.25931900      -1.21356460
H       2.56751740      -6.71256331      -2.15281954
C      -0.68093677      -8.53333886       0.00000000
C      -6.58241693      -1.22020258       3.11491993
N       7.19446467       0.00000000       1.07295608
N       7.19446467       0.00000000      -1.07295608
C       6.34622929       0.00000000       0.00000000
C       8.53333886       0.00000000       0.68093677
Cu      -1.31650283      -3.42237950      -2.12808926
C       8.53333886       0.00000000      -0.68093677
C      -6.58241693      -1.22020258      -3.11491993
C       6.76474899       0.00000000       2.44737648
C       6.58241693      -1.22020258       3.11491993
C       6.25931900      -1.21356460       4.47813453
H      -6.71256331       2.15281954      -2.56751740
C       6.11256492       0.00000000       5.16028080
C      -6.58241693       1.22020258       3.11491993
C       6.25931900       1.21356460       4.47813453
H      -2.15281954       2.56751740      -6.71256331
C       6.58241693       1.22020258       3.11491993
H       6.71256331      -2.15281954       2.56751740
C       6.25931900      -1.21356460      -4.47813453
C      -2.44737648      -6.76474899       0.00000000
Cu      -2.12808926      -1.31650283      -3.42237950
Cu       0.00000000       0.00000000      -4.35219686
H      -6.71256331      -2.15281954       2.56751740
C       6.58241693      -1.22020258      -3.11491993
H      -2.15894447      -5.00537342      -6.13682179
H       0.00000000      -6.22695881      -5.88914341
H       2.15894447      -5.00537342      -6.13682179
H      -6.13682179      -2.15894447      -5.00537342
H       0.00000000       1.39202058      -9.35168749
H       0.00000000      -1.39202058      -9.35168749
H      -5.88914341       0.00000000      -6.22695881
H      -6.13682179       2.15894447      -5.00537342
H      -5.00537342       6.13682179       2.15894447
H      -6.22695881       5.88914341       0.00000000
H      -5.00537342       6.13682179      -2.15894447
H      -2.15894447       5.00537342       6.13682179
H       0.00000000       6.22695881       5.88914341
H       2.15894447       5.00537342       6.13682179
H       0.00000000       1.39202058       9.35168749
H       0.00000000      -1.39202058       9.35168749
H       6.13682179       2.15894447       5.00537342
H       5.88914341       0.00000000       6.22695881
H       6.13682179      -2.15894447       5.00537342
H      -2.15894447      -5.00537342       6.13682179
H       0.00000000      -6.22695881       5.88914341
H       2.15894447      -5.00537342       6.13682179
H      -5.00537342      -6.13682179       2.15894447
H      -6.22695881      -5.88914341       0.00000000
H      -5.00537342      -6.13682179      -2.15894447
H       5.00537342      -6.13682179      -2.15894447
H       6.22695881      -5.88914341       0.00000000
H       5.00537342      -6.13682179       2.15894447
H       9.35168749       0.00000000      -1.39202058
H       9.35168749       0.00000000       1.39202058
H      -9.35168749       0.00000000      -1.39202058
H      -9.35168749       0.00000000       1.39202058
H       5.00537342       6.13682179      -2.15894447
H       6.22695881       5.88914341       0.00000000
H       5.00537342       6.13682179       2.15894447
H       6.13682179       2.15894447      -5.00537342
H       5.88914341       0.00000000      -6.22695881
H       6.13682179      -2.15894447      -5.00537342
H       1.39202058      -9.35168749       0.00000000
H      -1.39202058      -9.35168749       0.00000000
H      -6.13682179      -2.15894447       5.00537342
H      -5.88914341       0.00000000       6.22695881
H      -6.13682179       2.15894447       5.00537342
H       2.15894447       5.00537342      -6.13682179
H       0.00000000       6.22695881      -5.88914341
H      -2.15894447       5.00537342      -6.13682179
H       1.39202058       9.35168749       0.00000000
H      -1.39202058       9.35168749       0.00000000

229
[Cu55(NHC)6_B]3+
Cu       0.00000000       2.57676262       4.12105044
Cu       2.13132549       1.31421819       3.43186653
Cu       0.00000000       0.00000000       4.34600113
Cu      -2.13132549       1.31421819       3.43186653
Cu      -1.31421819       3.43186653       2.13132549
Cu       1.31421819       3.43186653       2.13132549
Cu       0.00000000       1.24968714       2.09220394
Cu       4.12105044       0.00000000       2.57676262
Cu       2.13132549      -1.31421819       3.43186653
Cu       0.00000000      -2.57676262       4.12105044
Cu      -2.13132549      -1.31421819       3.43186653
Cu      -4.12105044       0.00000000       2.57676262
Cu      -3.43186653       2.13132549       1.31421819
Cu      -2.57676262       4.12105044       0.00000000
Cu       0.00000000       4.34600113       0.00000000
Cu       2.57676262       4.12105044       0.00000000
Cu       3.43186653       2.13132549       1.31421819
Cu       2.09220394       0.00000000       1.24968714
Cu       0.00000000      -1.24968714       2.09220394
Cu      -2.09220394       0.00000000       1.24968714
Cu      -1.24968714       2.09220394       0.00000000
Cu       1.24968714       2.09220394       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.34600113       0.00000000       0.00000000
Cu       3.43186653      -2.13132549       1.31421819
Cu       1.31421819      -3.43186653       2.13132549
Cu      -1.31421819      -3.43186653       2.13132549
Cu      -3.43186653      -2.13132549       1.31421819
N       0.00000000      -1.07246250       7.19386766
N       0.00000000       1.07246250       7.19386766
C       0.00000000       0.00000000       6.34164482
C       0.00000000       0.68014767       8.53342762
Cu       0.00000000      -1.24968714      -2.09220394
C       0.00000000      -0.68014767       8.53342762
Cu      -4.12105044       0.00000000      -2.57676262
C       0.00000000       2.45071674       6.78022178
C       1.21924227       3.12011560       6.60747753
C       1.21305582       4.48851508       6.31153671
Cu      -2.13132549       1.31421819      -3.43186653
C       0.00000000       5.17312883       6.17958392
Cu       0.00000000       2.57676262      -4.12105044
C      -1.21305582       4.48851508       6.31153671
Cu       2.13132549       1.31421819      -3.43186653
C      -1.21924227       3.12011560       6.60747753
H       2.15038721       2.56439090       6.70846303
Cu       4.12105044       0.00000000      -2.57676262
C      -6.78022178       0.00000000       2.45071674
Cu       3.43186653      -2.13132549      -1.31421819
Cu       2.57676262      -4.12105044       0.00000000
Cu       0.00000000      -4.34600113       0.00000000
N      -1.07246250      -7.19386766       0.00000000
Cu      -2.57676262      -4.12105044       0.00000000
Cu      -3.43186653      -2.13132549      -1.31421819
Cu      -2.09220394       0.00000000      -1.24968714
H      -2.15038721       2.56439090       6.70846303
Cu       0.00000000       1.24968714      -2.09220394
H       6.70846303       2.15038721      -2.56439090
Cu       2.09220394       0.00000000      -1.24968714
Cu       1.24968714      -2.09220394       0.00000000
Cu      -1.24968714      -2.09220394       0.00000000
C      -3.12011560      -6.60747753       1.21924227
Cu      -4.34600113       0.00000000       0.00000000
Cu      -3.43186653       2.13132549      -1.31421819
Cu      -1.31421819       3.43186653      -2.13132549
C       0.00000000      -2.45071674       6.78022178
C      -1.21924227      -3.12011560       6.60747753
C      -1.21305582      -4.48851508       6.31153671
Cu       1.31421819       3.43186653      -2.13132549
C       0.00000000      -5.17312883       6.17958392
Cu       3.43186653       2.13132549      -1.31421819
C       1.21305582      -4.48851508       6.31153671
N       0.00000000       1.07246250      -7.19386766
C       1.21924227      -3.12011560       6.60747753
H      -2.15038721      -2.56439090       6.70846303
N       0.00000000      -1.07246250      -7.19386766
H       6.70846303      -2.15038721      -2.56439090
C       0.00000000       0.00000000      -6.34164482
C       0.00000000      -0.68014767      -8.53342762
H       2.56439090      -6.70846303       2.15038721
C      -3.12011560      -6.60747753      -1.21924227
C       0.00000000       0.68014767      -8.53342762
C      -6.34164482       0.00000000       0.00000000
C       0.00000000      -2.45071674      -6.78022178
H       2.15038721      -2.56439090       6.70846303
C      -1.21924227      -3.12011560      -6.60747753
N       1.07246250      -7.19386766       0.00000000
C      -1.21305582      -4.48851508      -6.31153671
C      -8.53342762       0.00000000      -0.68014767
C       0.00000000      -5.17312883      -6.17958392
C      -4.48851508      -6.31153671       1.21305582
C       0.00000000      -6.34164482       0.00000000
C       1.21305582      -4.48851508      -6.31153671
H      -2.56439090      -6.70846303      -2.15038721
N       1.07246250       7.19386766       0.00000000
N      -1.07246250       7.19386766       0.00000000
C       0.00000000       6.34164482       0.00000000
C       0.68014767       8.53342762       0.00000000
C       1.21924227      -3.12011560      -6.60747753
C      -0.68014767       8.53342762       0.00000000
H      -2.15038721      -2.56439090      -6.70846303
C       2.45071674       6.78022178       0.00000000
C       3.12011560       6.60747753      -1.21924227
C       4.48851508       6.31153671      -1.21305582
C      -8.53342762       0.00000000       0.68014767
C       5.17312883       6.17958392       0.00000000
H      -6.70846303       2.15038721       2.56439090
C       4.48851508       6.31153671       1.21305582
C       0.68014767      -8.53342762       0.00000000
C       3.12011560       6.60747753       1.21924227
H       2.56439090       6.70846303      -2.15038721
H      -2.56439090      -6.70846303       2.15038721
H      -6.70846303      -2.15038721      -2.56439090
C      -6.78022178       0.00000000      -2.45071674
H       6.70846303       2.15038721       2.56439090
C      -6.60747753       1.21924227      -3.12011560
Cu       2.13132549      -1.31421819      -3.43186653
C       6.17958392       0.00000000      -5.17312883
C      -6.31153671       1.21305582      -4.48851508
H       2.15038721      -2.56439090      -6.70846303
H       2.56439090       6.70846303       2.15038721
C      -6.31153671       1.21305582       4.48851508
Cu       1.31421819      -3.43186653      -2.13132549
C      -6.31153671      -1.21305582       4.48851508
C      -6.17958392       0.00000000       5.17312883
C       2.45071674      -6.78022178       0.00000000
C       6.78022178       0.00000000      -2.45071674
C       3.12011560      -6.60747753      -1.21924227
C      -5.17312883      -6.17958392       0.00000000
C       4.48851508      -6.31153671      -1.21305582
C      -2.45071674       6.78022178       0.00000000
C      -3.12011560       6.60747753       1.21924227
C      -4.48851508       6.31153671       1.21305582
C      -6.17958392       0.00000000      -5.17312883
C      -5.17312883       6.17958392       0.00000000
C       5.17312883      -6.17958392       0.00000000
C      -4.48851508       6.31153671      -1.21305582
C       0.00000000       2.45071674      -6.78022178
C      -3.12011560       6.60747753      -1.21924227
H      -2.56439090       6.70846303       2.15038721
C       1.21924227       3.12011560      -6.60747753
N      -7.19386766       0.00000000      -1.07246250
C       1.21305582       4.48851508      -6.31153671
N      -7.19386766       0.00000000       1.07246250
C       0.00000000       5.17312883      -6.17958392
Cu       0.00000000      -2.57676262      -4.12105044
C       4.48851508      -6.31153671       1.21305582
C      -1.21305582       4.48851508      -6.31153671
C      -6.31153671      -1.21305582      -4.48851508
H      -2.56439090       6.70846303      -2.15038721
C      -1.21924227       3.12011560      -6.60747753
C       6.31153671       1.21305582      -4.48851508
H       2.15038721       2.56439090      -6.70846303
C       3.12011560      -6.60747753       1.21924227
C       6.60747753       1.21924227      -3.12011560
C      -4.48851508      -6.31153671      -1.21305582
H       2.56439090      -6.70846303      -2.15038721
C      -0.68014767      -8.53342762       0.00000000
C      -6.60747753      -1.21924227       3.12011560
N       7.19386766       0.00000000       1.07246250
N       7.19386766       0.00000000      -1.07246250
C       6.34164482       0.00000000       0.00000000
C       8.53342762       0.00000000       0.68014767
Cu      -1.31421819      -3.43186653      -2.13132549
C       8.53342762       0.00000000      -0.68014767
C      -6.60747753      -1.21924227      -3.12011560
C       6.78022178       0.00000000       2.45071674
C       6.60747753      -1.21924227       3.12011560
C       6.31153671      -1.21305582       4.48851508
H      -6.70846303       2.15038721      -2.56439090
C       6.17958392       0.00000000       5.17312883
C      -6.60747753       1.21924227       3.12011560
C       6.31153671       1.21305582       4.48851508
H      -2.15038721       2.56439090      -6.70846303
C       6.60747753       1.21924227       3.12011560
H       6.70846303      -2.15038721       2.56439090
C       6.31153671      -1.21305582      -4.48851508
C      -2.45071674      -6.78022178       0.00000000
Cu      -2.13132549      -1.31421819      -3.43186653
Cu       0.00000000       0.00000000      -4.34600113
H      -6.70846303      -2.15038721       2.56439090
C       6.60747753      -1.21924227      -3.12011560
H      -2.15837673      -5.01425786      -6.18211639
H       0.00000000      -6.24099855      -5.96151109
H       2.15837673      -5.01425786      -6.18211639
H      -6.18211639      -2.15837673      -5.01425786
H       0.00000000       1.39415224      -9.34851595
H       0.00000000      -1.39415224      -9.34851595
H      -5.96151109       0.00000000      -6.24099855
H      -6.18211639       2.15837673      -5.01425786
H      -5.01425786       6.18211639       2.15837673
H      -6.24099855       5.96151109       0.00000000
H      -5.01425786       6.18211639      -2.15837673
H      -2.15837673       5.01425786       6.18211639
H       0.00000000       6.24099855       5.96151109
H       2.15837673       5.01425786       6.18211639
H       0.00000000       1.39415224       9.34851595
H       0.00000000      -1.39415224       9.34851595
H       6.18211639       2.15837673       5.01425786
H       5.96151109       0.00000000       6.24099855
H       6.18211639      -2.15837673       5.01425786
H      -2.15837673      -5.01425786       6.18211639
H       0.00000000      -6.24099855       5.96151109
H       2.15837673      -5.01425786       6.18211639
H      -5.01425786      -6.18211639       2.15837673
H      -6.24099855      -5.96151109       0.00000000
H      -5.01425786      -6.18211639      -2.15837673
H       5.01425786      -6.18211639      -2.15837673
H       6.24099855      -5.96151109       0.00000000
H       5.01425786      -6.18211639       2.15837673
H       9.34851595       0.00000000      -1.39415224
H       9.34851595       0.00000000       1.39415224
H      -9.34851595       0.00000000      -1.39415224
H      -9.34851595       0.00000000       1.39415224
H       5.01425786       6.18211639      -2.15837673
H       6.24099855       5.96151109       0.00000000
H       5.01425786       6.18211639       2.15837673
H       6.18211639       2.15837673      -5.01425786
H       5.96151109       0.00000000      -6.24099855
H       6.18211639      -2.15837673      -5.01425786
H       1.39415224      -9.34851595       0.00000000
H      -1.39415224      -9.34851595       0.00000000
H      -6.18211639      -2.15837673       5.01425786
H      -5.96151109       0.00000000       6.24099855
H      -6.18211639       2.15837673       5.01425786
H       2.15837673       5.01425786      -6.18211639
H       0.00000000       6.24099855      -5.96151109
H      -2.15837673       5.01425786      -6.18211639
H       1.39415224       9.34851595       0.00000000
H      -1.39415224       9.34851595       0.00000000

229
[Cu55(NHC)6_B]-
Cu       0.00000000       2.56787285       4.09983354
Cu       2.14458054       1.32106539       3.45022643
Cu       0.00000000       0.00000000       4.32270341
Cu      -2.14458054       1.32106539       3.45022643
Cu      -1.32106539       3.45022643       2.14458054
Cu       1.32106539       3.45022643       2.14458054
Cu       0.00000000       1.25181806       2.08583046
Cu       4.09983354       0.00000000       2.56787285
Cu       2.14458054      -1.32106539       3.45022643
Cu       0.00000000      -2.56787285       4.09983354
Cu      -2.14458054      -1.32106539       3.45022643
Cu      -4.09983354       0.00000000       2.56787285
Cu      -3.45022643       2.14458054       1.32106539
Cu      -2.56787285       4.09983354       0.00000000
Cu       0.00000000       4.32270341       0.00000000
Cu       2.56787285       4.09983354       0.00000000
Cu       3.45022643       2.14458054       1.32106539
Cu       2.08583046       0.00000000       1.25181806
Cu       0.00000000      -1.25181806       2.08583046
Cu      -2.08583046       0.00000000       1.25181806
Cu      -1.25181806       2.08583046       0.00000000
Cu       1.25181806       2.08583046       0.00000000
Cu       0.00000000       0.00000000       0.00000000
Cu       4.32270341       0.00000000       0.00000000
Cu       3.45022643      -2.14458054       1.32106539
Cu       1.32106539      -3.45022643       2.14458054
Cu      -1.32106539      -3.45022643       2.14458054
Cu      -3.45022643      -2.14458054       1.32106539
N       0.00000000      -1.07405268       7.16134555
N       0.00000000       1.07405268       7.16134555
C       0.00000000       0.00000000       6.30081173
C       0.00000000       0.67998178       8.50120006
Cu       0.00000000      -1.25181806      -2.08583046
C       0.00000000      -0.67998178       8.50120006
Cu      -4.09983354       0.00000000      -2.56787285
C       0.00000000       2.45703122       6.76716252
C       1.21955090       3.13144724       6.61572790
C       1.21360119       4.51693310       6.40328644
Cu      -2.14458054       1.32106539      -3.45022643
C       0.00000000       5.20747872       6.31692468
Cu       0.00000000       2.56787285      -4.09983354
C      -1.21360119       4.51693310       6.40328644
Cu       2.14458054       1.32106539      -3.45022643
C      -1.21955090       3.13144724       6.61572790
H       2.14609226       2.56066436       6.65583546
Cu       4.09983354       0.00000000      -2.56787285
C      -6.76716252       0.00000000       2.45703122
Cu       3.45022643      -2.14458054      -1.32106539
Cu       2.56787285      -4.09983354       0.00000000
Cu       0.00000000      -4.32270341       0.00000000
N      -1.07405268      -7.16134555       0.00000000
Cu      -2.56787285      -4.09983354       0.00000000
Cu      -3.45022643      -2.14458054      -1.32106539
Cu      -2.08583046       0.00000000      -1.25181806
H      -2.14609226       2.56066436       6.65583546
Cu       0.00000000       1.25181806      -2.08583046
H       6.65583546       2.14609226      -2.56066436
Cu       2.08583046       0.00000000      -1.25181806
Cu       1.25181806      -2.08583046       0.00000000
Cu      -1.25181806      -2.08583046       0.00000000
C      -3.13144724      -6.61572790       1.21955090
Cu      -4.32270341       0.00000000       0.00000000
Cu      -3.45022643       2.14458054      -1.32106539
Cu      -1.32106539       3.45022643      -2.14458054
C       0.00000000      -2.45703122       6.76716252
C      -1.21955090      -3.13144724       6.61572790
C      -1.21360119      -4.51693310       6.40328644
Cu       1.32106539       3.45022643      -2.14458054
C       0.00000000      -5.20747872       6.31692468
Cu       3.45022643       2.14458054      -1.32106539
C       1.21360119      -4.51693310       6.40328644
N       0.00000000       1.07405268      -7.16134555
C       1.21955090      -3.13144724       6.61572790
H      -2.14609226      -2.56066436       6.65583546
N       0.00000000      -1.07405268      -7.16134555
H       6.65583546      -2.14609226      -2.56066436
C       0.00000000       0.00000000      -6.30081173
C       0.00000000      -0.67998178      -8.50120006
H       2.56066436      -6.65583546       2.14609226
C      -3.13144724      -6.61572790      -1.21955090
C       0.00000000       0.67998178      -8.50120006
C      -6.30081173       0.00000000       0.00000000
C       0.00000000      -2.45703122      -6.76716252
H       2.14609226      -2.56066436       6.65583546
C      -1.21955090      -3.13144724      -6.61572790
N       1.07405268      -7.16134555       0.00000000
C      -1.21360119      -4.51693310      -6.40328644
C      -8.50120006       0.00000000      -0.67998178
C       0.00000000      -5.20747872      -6.31692468
C      -4.51693310      -6.40328644       1.21360119
C       0.00000000      -6.30081173       0.00000000
C       1.21360119      -4.51693310      -6.40328644
H      -2.56066436      -6.65583546      -2.14609226
N       1.07405268       7.16134555       0.00000000
N      -1.07405268       7.16134555       0.00000000
C       0.00000000       6.30081173       0.00000000
C       0.67998178       8.50120006       0.00000000
C       1.21955090      -3.13144724      -6.61572790
C      -0.67998178       8.50120006       0.00000000
H      -2.14609226      -2.56066436      -6.65583546
C       2.45703122       6.76716252       0.00000000
C       3.13144724       6.61572790      -1.21955090
C       4.51693310       6.40328644      -1.21360119
C      -8.50120006       0.00000000       0.67998178
C       5.20747872       6.31692468       0.00000000
H      -6.65583546       2.14609226       2.56066436
C       4.51693310       6.40328644       1.21360119
C       0.67998178      -8.50120006       0.00000000
C       3.13144724       6.61572790       1.21955090
H       2.56066436       6.65583546      -2.14609226
H      -2.56066436      -6.65583546       2.14609226
H      -6.65583546      -2.14609226      -2.56066436
C      -6.76716252       0.00000000      -2.45703122
H       6.65583546       2.14609226       2.56066436
C      -6.61572790       1.21955090      -3.13144724
Cu       2.14458054      -1.32106539      -3.45022643
C       6.31692468       0.00000000      -5.20747872
C      -6.40328644       1.21360119      -4.51693310
H       2.14609226      -2.56066436      -6.65583546
H       2.56066436       6.65583546       2.14609226
C      -6.40328644       1.21360119       4.51693310
Cu       1.32106539      -3.45022643      -2.14458054
C      -6.40328644      -1.21360119       4.51693310
C      -6.31692468       0.00000000       5.20747872
C       2.45703122      -6.76716252       0.00000000
C       6.76716252       0.00000000      -2.45703122
C       3.13144724      -6.61572790      -1.21955090
C      -5.20747872      -6.31692468       0.00000000
C       4.51693310      -6.40328644      -1.21360119
C      -2.45703122       6.76716252       0.00000000
C      -3.13144724       6.61572790       1.21955090
C      -4.51693310       6.40328644       1.21360119
C      -6.31692468       0.00000000      -5.20747872
C      -5.20747872       6.31692468       0.00000000
C       5.20747872      -6.31692468       0.00000000
C      -4.51693310       6.40328644      -1.21360119
C       0.00000000       2.45703122      -6.76716252
C      -3.13144724       6.61572790      -1.21955090
H      -2.56066436       6.65583546       2.14609226
C       1.21955090       3.13144724      -6.61572790
N      -7.16134555       0.00000000      -1.07405268
C       1.21360119       4.51693310      -6.40328644
N      -7.16134555       0.00000000       1.07405268
C       0.00000000       5.20747872      -6.31692468
Cu       0.00000000      -2.56787285      -4.09983354
C       4.51693310      -6.40328644       1.21360119
C      -1.21360119       4.51693310      -6.40328644
C      -6.40328644      -1.21360119      -4.51693310
H      -2.56066436       6.65583546      -2.14609226
C      -1.21955090       3.13144724      -6.61572790
C       6.40328644       1.21360119      -4.51693310
H       2.14609226       2.56066436      -6.65583546
C       3.13144724      -6.61572790       1.21955090
C       6.61572790       1.21955090      -3.13144724
C      -4.51693310      -6.40328644      -1.21360119
H       2.56066436      -6.65583546      -2.14609226
C      -0.67998178      -8.50120006       0.00000000
C      -6.61572790      -1.21955090       3.13144724
N       7.16134555       0.00000000       1.07405268
N       7.16134555       0.00000000      -1.07405268
C       6.30081173       0.00000000       0.00000000
C       8.50120006       0.00000000       0.67998178
Cu      -1.32106539      -3.45022643      -2.14458054
C       8.50120006       0.00000000      -0.67998178
C      -6.61572790      -1.21955090      -3.13144724
C       6.76716252       0.00000000       2.45703122
C       6.61572790      -1.21955090       3.13144724
C       6.40328644      -1.21360119       4.51693310
H      -6.65583546       2.14609226      -2.56066436
C       6.31692468       0.00000000       5.20747872
C      -6.61572790       1.21955090       3.13144724
C       6.40328644       1.21360119       4.51693310
H      -2.14609226       2.56066436      -6.65583546
C       6.61572790       1.21955090       3.13144724
H       6.65583546      -2.14609226       2.56066436
C       6.40328644      -1.21360119      -4.51693310
C      -2.45703122      -6.76716252       0.00000000
Cu      -2.14458054      -1.32106539      -3.45022643
Cu       0.00000000       0.00000000      -4.32270341
H      -6.65583546      -2.14609226       2.56066436
C       6.61572790      -1.21955090      -3.13144724
H      -2.15839354      -5.04398752      -6.27173595
H       0.00000000      -6.28348724      -6.13762533
H       2.15839354      -5.04398752      -6.27173595
H      -6.27173595      -2.15839354      -5.04398752
H       0.00000000       1.39696253      -9.31350579
H       0.00000000      -1.39696253      -9.31350579
H      -6.13762533       0.00000000      -6.28348724
H      -6.27173595       2.15839354      -5.04398752
H      -5.04398752       6.27173595       2.15839354
H      -6.28348724       6.13762533       0.00000000
H      -5.04398752       6.27173595      -2.15839354
H      -2.15839354       5.04398752       6.27173595
H       0.00000000       6.28348724       6.13762533
H       2.15839354       5.04398752       6.27173595
H       0.00000000       1.39696253       9.31350579
H       0.00000000      -1.39696253       9.31350579
H       6.27173595       2.15839354       5.04398752
H       6.13762533       0.00000000       6.28348724
H       6.27173595      -2.15839354       5.04398752
H      -2.15839354      -5.04398752       6.27173595
H       0.00000000      -6.28348724       6.13762533
H       2.15839354      -5.04398752       6.27173595
H      -5.04398752      -6.27173595       2.15839354
H      -6.28348724      -6.13762533       0.00000000
H      -5.04398752      -6.27173595      -2.15839354
H       5.04398752      -6.27173595      -2.15839354
H       6.28348724      -6.13762533       0.00000000
H       5.04398752      -6.27173595       2.15839354
H       9.31350579       0.00000000      -1.39696253
H       9.31350579       0.00000000       1.39696253
H      -9.31350579       0.00000000      -1.39696253
H      -9.31350579       0.00000000       1.39696253
H       5.04398752       6.27173595      -2.15839354
H       6.28348724       6.13762533       0.00000000
H       5.04398752       6.27173595       2.15839354
H       6.27173595       2.15839354      -5.04398752
H       6.13762533       0.00000000      -6.28348724
H       6.27173595      -2.15839354      -5.04398752
H       1.39696253      -9.31350579       0.00000000
H      -1.39696253      -9.31350579       0.00000000
H      -6.27173595      -2.15839354       5.04398752
H      -6.13762533       0.00000000       6.28348724
H      -6.27173595       2.15839354       5.04398752
H       2.15839354       5.04398752      -6.27173595
H       0.00000000       6.28348724      -6.13762533
H      -2.15839354       5.04398752      -6.27173595
H       1.39696253       9.31350579       0.00000000
H      -1.39696253       9.31350579       0.00000000

445
[Cu55(NHC)6Exp] (C2h)
Cu       1.23987350       4.61782150       0.75926450
Cu       1.85399850       3.41171050      -1.41976050
Cu       3.17441750       2.92173550       0.90490950
Cu       1.25830350       2.90727500       2.71763850
Cu      -0.93291750       3.70348250       1.64186650
Cu      -0.58722150       4.01809650      -0.84574650
Cu       0.70215850       2.31748950       0.41479050
Cu       2.42368550       2.21925650      -3.55869650
Cu       3.55829250       1.56903150      -1.41022350
Cu       4.70708900       0.86088350       0.78916950
Cu       2.98347850       1.02285200       2.72555950
Cu       1.23937750       1.16537850       4.52713450
Cu      -0.99303650       1.95513050       3.52636750
Cu      -3.15985850       2.70520550       2.47920650
Cu      -2.97782550       3.22477350      -0.00258650
Cu      -2.43962050       3.35652300      -2.50539350
Cu      -0.04284850       2.82780550      -3.05031150
Cu       1.18996050       1.09042700      -1.85103950
Cu       2.36851150       0.51241050       0.41786200
Cu       0.58614450       0.54738450       2.31691150
Cu      -1.61075850       1.40300150       1.19927150
Cu      -1.26116050       1.71620550      -1.21301250
Cu       0.00000000      -0.00000000       0.00000000
Cu       0.62313650       0.57026250      -4.29613850
Cu       2.81810450      -0.28331650      -3.03075250
Cu       3.96306050      -0.90824450      -0.82457050
Cu       3.61059850      -1.22218250       1.65706150
Cu       1.85557550      -1.13369450       3.54818950
N       5.91388200       3.95740450       1.75227250
N       4.49158750       5.53755850       1.73449050
C       4.57686150       4.18758150       1.47908550
C       5.67615150       6.08609150       2.16447650
H       5.84117850       6.99054250       2.40155050
C       6.55114750       5.06965950       2.17740850
H       7.46241650       5.12230250       2.43958650
C       3.28246050       6.29369750       1.61325450
C       2.84115750       6.68473600       0.34916150
C       1.67258650       7.42544050       0.30874950
H       1.31378150       7.65292950      -0.54048850
C       1.01470350       7.84505850       1.41765950
H       0.21785350       8.35637200       1.33560650
C       1.51494750       7.51731350       2.67851950
H       1.08184250       7.84429450       3.45855550
C       2.62300550       6.72538950       2.79652300
C       3.63804350       6.36481000      -0.91169850
H       3.97326350       5.42528550      -0.83900550
C       2.85912350       6.48883250      -2.20488850
H       3.44138350       6.26775050      -2.96098450
H       2.09712050       5.87181150      -2.18815850
H       2.53153750       7.40781650      -2.30258950
C       4.84630550       7.29345550      -1.01353750
H       5.37352850       7.23656150      -0.18851450
H       5.40211350       7.02677450      -1.77478950
H       4.53994550       8.21643750      -1.14039950
C       3.13289650       6.32494750       4.17538650
H       3.89559350       5.68595500       4.07406550
C       2.02486050       5.66746800       5.00787750
H       1.70570950       4.86239950       4.54848850
H       2.38044750       5.42084450       5.88787750
H       1.28283650       6.29624850       5.11975450
C       3.60826350       7.55844050       4.90280600
H       3.93796350       7.30809950       5.79085550
H       4.33167200       7.98018150       4.39286850
H       2.86439750       8.18975250       4.99638450
C       6.58463550       2.68846650       1.65205000
C       6.91163450       2.04176750       2.83046950
C       7.63310450       0.86687650       2.73832950
H       7.91174750       0.41398200       3.52475050
C       7.94528050       0.35064400       1.48393550
H       8.41232550      -0.47437650       1.42107050
C       7.59260850       1.00706950       0.35239450
H       7.80545300       0.62005350      -0.48826000
C       6.92794350       2.22495450       0.38310750
C       6.53490650       2.52568050       4.20933250
H       5.95410950       3.33301950       4.09981550
C       5.73842200       1.47824250       5.00626150
H       5.51743150       1.83822850       5.89043150
H       4.91154750       1.26103250       4.52632650
H       6.27798750       0.66642450       5.10973250
C       7.75098250       2.93557050       5.04020750
H       7.45498150       3.24186350       5.92319750
H       8.34905550       2.16631350       5.14545650
H       8.22849250       3.66095750       4.58636250
C       6.70204350       3.03710250      -0.86482050
H       5.78285750       3.42676850      -0.81230100
C       6.79544450       2.24879850      -2.15316150
H       6.63688950       2.84564450      -2.91397700
H       7.68856650       1.85207550      -2.22999250
H       6.12159650       1.53679150      -2.15081750
C       7.70548850       4.20701350      -0.96989250
H       7.53208450       4.71367600      -1.79069650
H       7.60214800       4.79687100      -0.19405950
H       8.61933900       3.85326450      -0.99155350
N      -4.71608950       5.44121750      -1.03616850
N      -5.01058350       5.15599950       1.07981350
C      -4.30896850       4.63880650       0.03394650
C      -5.66316550       6.33235150      -0.62719750
H      -6.10414950       6.96337900      -1.18305850
C      -5.86598750       6.17162050       0.65952650
H      -6.47751550       6.65735450       1.20003150
C      -4.29017150       5.33576550      -2.39401750
C      -4.97969250       4.52851450      -3.29278450
C      -4.59508150       4.52867050      -4.59567350
H      -4.99507050       3.92262350      -5.20895250
C      -3.63440450       5.39703600      -5.02404250
H      -3.40654750       5.42142250      -5.94581250
C      -2.98843500       6.23588850      -4.14952250
H      -2.32310650       6.82805950      -4.48032050
C      -3.27969450       6.24173750      -2.82561950
C      -6.04477450       3.49241650      -2.79005750
H      -5.84899750       3.24747250      -1.84074250
C      -6.17012700       2.30515150      -3.56758750
H      -5.33701550       1.79123150      -3.51173750
H      -6.91092350       1.76589050      -3.22325950
H      -6.34414150       2.54438350      -4.50144850
C      -7.34371350       4.34822350      -2.84501750
H      -7.22625050       5.15446550      -2.30106950
H      -7.52814300       4.60290750      -3.77270350
H      -8.09492450       3.82441350      -2.49451450
C      -2.60573350       7.17483100      -1.84602850
H      -2.72688250       6.79492250      -0.92875250
C      -1.16835500       7.28671100      -2.09658400
H      -0.76890750       7.89790950      -1.44395950
H      -0.75279550       6.40262550      -2.01396550
H      -1.02090400       7.63270950      -3.00193050
C      -3.32158250       8.56733850      -1.88482450
H      -4.27824900       8.44726600      -1.71270050
H      -2.93603750       9.15170850      -1.19959550
H      -3.19663950       8.97317550      -2.76844450
C      -5.01546350       4.71285750       2.43766250
C      -4.15747800       5.39857850       3.34774550
C      -4.29692950       5.09850950       4.68619650
H      -3.74196750       5.53456650       5.32079750
C      -5.23201950       4.17694850       5.12103150
H      -5.30725150       3.98850650       6.04963950
C      -6.05375650       3.53163150       4.23034750
H      -6.69267150       2.90066850       4.54019550
C      -5.94450750       3.80503850       2.86279900
C      -3.16929250       6.40484550       2.83693550
H      -2.99031250       6.20959950       1.87249050
C      -1.82257050       6.30961050       3.61446550
H      -1.19507650       6.97556750       3.26328350
H      -1.98256950       6.48247500       4.56626950
H      -1.44372000       5.41317950       3.50452850
C      -3.80519350       7.86003150       2.94685650
H      -3.16464550       8.52292450       2.61436150
H      -4.62450350       7.89990000       2.41006950
H      -4.01910150       8.05352950       3.88348150
C      -6.88022650       3.04487450       1.88482450
H      -6.47487450       3.08129950       0.97108850
C      -7.08945650       1.60209950       2.24853350
H      -7.68676650       1.18297450       1.59440650
H      -6.22721150       1.13672650       2.24909950
H      -7.49163750       1.54538500       3.14089950
C      -8.24228550       3.79015950       1.84117950
H      -8.09230300       4.72976800       1.60344250
H      -8.82290750       3.37257550       1.17298750
H      -8.66888850       3.74171150       2.72253650
N       1.77086350       1.81571950      -6.79571250
N       0.27255350       0.38272750      -7.27742550
C       0.89399850       0.93071350      -6.20084550
C       1.62603350       1.82814100      -8.15841150
H       2.10262250       2.37739850      -8.76947600
C       0.70953650       0.94592550      -8.46554400
H       0.40086650       0.73265150      -9.33891600
C       2.73960650       2.64865550      -6.12810350
C       4.00114350       2.11254750      -5.84683450
C       4.99187050       2.97578750      -5.39421850
H       5.86406950       2.63934850      -5.22573150
C       4.73241150       4.29539450      -5.18730750
H       5.41714900       4.86919050      -4.86186050
C       3.45468850       4.80630350      -5.45402850
H       3.28373550       5.72721250      -5.29246050
C       2.40735550       3.98515950      -5.95837250
C       4.32446250       0.64409350      -6.17013250
H       3.48613950       0.10391000      -6.10198050
C       5.37750450       0.05518050      -5.22610350
H       5.05138450       0.10255800      -4.30328350
H       5.54436050      -0.87952350      -5.46670150
H       6.20938950       0.56711450      -5.30540850
C       4.85537650       0.55779700      -7.58294200
H       4.19394350       0.93155500      -8.20301050
H       5.68954850       1.06753450      -7.65009050
H       5.02451950      -0.37910250      -7.81138350
C       1.10790950       4.58718950      -6.30430050
H       0.45120100       3.83987700      -6.38955450
C       0.57232450       5.53881150      -5.23418550
H      -0.28955250       5.90306750      -5.52395750
H       0.45421050       5.04980850      -4.39267450
H       1.20882250       6.27136550      -5.09938700
C       1.14962950       5.30922850      -7.65568350
H       0.27038050       5.69551850      -7.84715650
H       1.82040450       6.02497850      -7.62348350
H       1.38818750       4.67141050      -8.35979350
C      -0.75382750      -0.67217150      -7.23216450
C      -2.08178450      -0.29897100      -7.31945450
C      -3.01308050      -1.31596850      -7.35986650
H      -3.93623500      -1.10629550      -7.42614250
C      -2.61129050      -2.64605550      -7.30167350
H      -3.26190500      -3.33811050      -7.30906050
C      -1.28260300      -2.96104450      -7.23539750
H      -1.01727150      -3.87235050      -7.21587000
C      -0.34541550      -1.98946650      -7.19983450
C      -2.53450250       1.13422150      -7.42775950
H      -1.77342450       1.70783250      -7.12382750
C      -3.70226250       1.48539950      -6.59688450
H      -3.92505850       2.43156150      -6.72898450
H      -4.46778550       0.93156150      -6.85749450
H      -3.49217350       1.32904550      -5.65280750
C      -2.79819250       1.47255050      -8.90199550
H      -2.01337250       1.23364750      -9.43742450
H      -3.57642250       0.96891900      -9.21876250
H      -2.97326750       2.43351050      -8.99020750
C       1.14599950      -2.35086350      -7.17397050
H       1.62558050      -1.61583150      -6.69392250
C       1.44763550      -3.63879650      -6.44816750
H       2.41346450      -3.80666550      -6.47002250
H       1.15066650      -3.56603650      -5.51684450
H       0.97728950      -4.37786950      -6.88502350
C       1.67716750      -2.38538850      -8.61749350
H       1.46643250      -1.53782150      -9.06239950
H       2.64802200      -2.51534750      -8.60485250
H       1.25406650      -3.12350400      -9.10300550
Cu      -1.23987350      -4.61782150      -0.75926450
Cu      -1.85399850      -3.41171050       1.41976050
Cu      -3.17441750      -2.92173550      -0.90490950
Cu      -1.25830350      -2.90727500      -2.71763850
Cu       0.93291750      -3.70348250      -1.64186650
Cu       0.58722150      -4.01809650       0.84574650
Cu      -0.70215850      -2.31748950      -0.41479050
Cu      -2.42368550      -2.21925650       3.55869650
Cu      -3.55829250      -1.56903150       1.41022350
Cu      -4.70708900      -0.86088350      -0.78916950
Cu      -2.98347850      -1.02285200      -2.72555950
Cu      -1.23937750      -1.16537850      -4.52713450
Cu       0.99303650      -1.95513050      -3.52636750
Cu       3.15985850      -2.70520550      -2.47920650
Cu       2.97782550      -3.22477350       0.00258650
Cu       2.43962050      -3.35652300       2.50539350
Cu       0.04284850      -2.82780550       3.05031150
Cu      -1.18996050      -1.09042700       1.85103950
Cu      -2.36851150      -0.51241050      -0.41786200
Cu      -0.58614450      -0.54738450      -2.31691150
Cu       1.61075850      -1.40300150      -1.19927150
Cu       1.26116050      -1.71620550       1.21301250
Cu      -0.62313650      -0.57026250       4.29613850
Cu      -2.81810450       0.28331650       3.03075250
Cu      -3.96306050       0.90824450       0.82457050
Cu      -3.61059850       1.22218250      -1.65706150
Cu      -1.85557550       1.13369450      -3.54818950
N      -5.91388200      -3.95740450      -1.75227250
N      -4.49158750      -5.53755850      -1.73449050
C      -4.57686150      -4.18758150      -1.47908550
C      -5.67615150      -6.08609150      -2.16447650
H      -5.84117850      -6.99054250      -2.40155050
C      -6.55114750      -5.06965950      -2.17740850
H      -7.46241650      -5.12230250      -2.43958650
C      -3.28246050      -6.29369750      -1.61325450
C      -2.84115750      -6.68473600      -0.34916150
C      -1.67258650      -7.42544050      -0.30874950
H      -1.31378150      -7.65292950       0.54048850
C      -1.01470350      -7.84505850      -1.41765950
H      -0.21785350      -8.35637200      -1.33560650
C      -1.51494750      -7.51731350      -2.67851950
H      -1.08184250      -7.84429450      -3.45855550
C      -2.62300550      -6.72538950      -2.79652300
C      -3.63804350      -6.36481000       0.91169850
H      -3.97326350      -5.42528550       0.83900550
C      -2.85912350      -6.48883250       2.20488850
H      -3.44138350      -6.26775050       2.96098450
H      -2.09712050      -5.87181150       2.18815850
H      -2.53153750      -7.40781650       2.30258950
C      -4.84630550      -7.29345550       1.01353750
H      -5.37352850      -7.23656150       0.18851450
H      -5.40211350      -7.02677450       1.77478950
H      -4.53994550      -8.21643750       1.14039950
C      -3.13289650      -6.32494750      -4.17538650
H      -3.89559350      -5.68595500      -4.07406550
C      -2.02486050      -5.66746800      -5.00787750
H      -1.70570950      -4.86239950      -4.54848850
H      -2.38044750      -5.42084450      -5.88787750
H      -1.28283650      -6.29624850      -5.11975450
C      -3.60826350      -7.55844050      -4.90280600
H      -3.93796350      -7.30809950      -5.79085550
H      -4.33167200      -7.98018150      -4.39286850
H      -2.86439750      -8.18975250      -4.99638450
C      -6.58463550      -2.68846650      -1.65205000
C      -6.91163450      -2.04176750      -2.83046950
C      -7.63310450      -0.86687650      -2.73832950
H      -7.91174750      -0.41398200      -3.52475050
C      -7.94528050      -0.35064400      -1.48393550
H      -8.41232550       0.47437650      -1.42107050
C      -7.59260850      -1.00706950      -0.35239450
H      -7.80545300      -0.62005350       0.48826000
C      -6.92794350      -2.22495450      -0.38310750
C      -6.53490650      -2.52568050      -4.20933250
H      -5.95410950      -3.33301950      -4.09981550
C      -5.73842200      -1.47824250      -5.00626150
H      -5.51743150      -1.83822850      -5.89043150
H      -4.91154750      -1.26103250      -4.52632650
H      -6.27798750      -0.66642450      -5.10973250
C      -7.75098250      -2.93557050      -5.04020750
H      -7.45498150      -3.24186350      -5.92319750
H      -8.34905550      -2.16631350      -5.14545650
H      -8.22849250      -3.66095750      -4.58636250
C      -6.70204350      -3.03710250       0.86482050
H      -5.78285750      -3.42676850       0.81230100
C      -6.79544450      -2.24879850       2.15316150
H      -6.63688950      -2.84564450       2.91397700
H      -7.68856650      -1.85207550       2.22999250
H      -6.12159650      -1.53679150       2.15081750
C      -7.70548850      -4.20701350       0.96989250
H      -7.53208450      -4.71367600       1.79069650
H      -7.60214800      -4.79687100       0.19405950
H      -8.61933900      -3.85326450       0.99155350
N       4.71608950      -5.44121750       1.03616850
N       5.01058350      -5.15599950      -1.07981350
C       4.30896850      -4.63880650      -0.03394650
C       5.66316550      -6.33235150       0.62719750
H       6.10414950      -6.96337900       1.18305850
C       5.86598750      -6.17162050      -0.65952650
H       6.47751550      -6.65735450      -1.20003150
C       4.29017150      -5.33576550       2.39401750
C       4.97969250      -4.52851450       3.29278450
C       4.59508150      -4.52867050       4.59567350
H       4.99507050      -3.92262350       5.20895250
C       3.63440450      -5.39703600       5.02404250
H       3.40654750      -5.42142250       5.94581250
C       2.98843500      -6.23588850       4.14952250
H       2.32310650      -6.82805950       4.48032050
C       3.27969450      -6.24173750       2.82561950
C       6.04477450      -3.49241650       2.79005750
H       5.84899750      -3.24747250       1.84074250
C       6.17012700      -2.30515150       3.56758750
H       5.33701550      -1.79123150       3.51173750
H       6.91092350      -1.76589050       3.22325950
H       6.34414150      -2.54438350       4.50144850
C       7.34371350      -4.34822350       2.84501750
H       7.22625050      -5.15446550       2.30106950
H       7.52814300      -4.60290750       3.77270350
H       8.09492450      -3.82441350       2.49451450
C       2.60573350      -7.17483100       1.84602850
H       2.72688250      -6.79492250       0.92875250
C       1.16835500      -7.28671100       2.09658400
H       0.76890750      -7.89790950       1.44395950
H       0.75279550      -6.40262550       2.01396550
H       1.02090400      -7.63270950       3.00193050
C       3.32158250      -8.56733850       1.88482450
H       4.27824900      -8.44726600       1.71270050
H       2.93603750      -9.15170850       1.19959550
H       3.19663950      -8.97317550       2.76844450
C       5.01546350      -4.71285750      -2.43766250
C       4.15747800      -5.39857850      -3.34774550
C       4.29692950      -5.09850950      -4.68619650
H       3.74196750      -5.53456650      -5.32079750
C       5.23201950      -4.17694850      -5.12103150
H       5.30725150      -3.98850650      -6.04963950
C       6.05375650      -3.53163150      -4.23034750
H       6.69267150      -2.90066850      -4.54019550
C       5.94450750      -3.80503850      -2.86279900
C       3.16929250      -6.40484550      -2.83693550
H       2.99031250      -6.20959950      -1.87249050
C       1.82257050      -6.30961050      -3.61446550
H       1.19507650      -6.97556750      -3.26328350
H       1.98256950      -6.48247500      -4.56626950
H       1.44372000      -5.41317950      -3.50452850
C       3.80519350      -7.86003150      -2.94685650
H       3.16464550      -8.52292450      -2.61436150
H       4.62450350      -7.89990000      -2.41006950
H       4.01910150      -8.05352950      -3.88348150
C       6.88022650      -3.04487450      -1.88482450
H       6.47487450      -3.08129950      -0.97108850
C       7.08945650      -1.60209950      -2.24853350
H       7.68676650      -1.18297450      -1.59440650
H       6.22721150      -1.13672650      -2.24909950
H       7.49163750      -1.54538500      -3.14089950
C       8.24228550      -3.79015950      -1.84117950
H       8.09230300      -4.72976800      -1.60344250
H       8.82290750      -3.37257550      -1.17298750
H       8.66888850      -3.74171150      -2.72253650
N      -1.77086350      -1.81571950       6.79571250
N      -0.27255350      -0.38272750       7.27742550
C      -0.89399850      -0.93071350       6.20084550
C      -1.62603350      -1.82814100       8.15841150
H      -2.10262250      -2.37739850       8.76947600
C      -0.70953650      -0.94592550       8.46554400
H      -0.40086650      -0.73265150       9.33891600
C      -2.73960650      -2.64865550       6.12810350
C      -4.00114350      -2.11254750       5.84683450
C      -4.99187050      -2.97578750       5.39421850
H      -5.86406950      -2.63934850       5.22573150
C      -4.73241150      -4.29539450       5.18730750
H      -5.41714900      -4.86919050       4.86186050
C      -3.45468850      -4.80630350       5.45402850
H      -3.28373550      -5.72721250       5.29246050
C      -2.40735550      -3.98515950       5.95837250
C      -4.32446250      -0.64409350       6.17013250
H      -3.48613950      -0.10391000       6.10198050
C      -5.37750450      -0.05518050       5.22610350
H      -5.05138450      -0.10255800       4.30328350
H      -5.54436050       0.87952350       5.46670150
H      -6.20938950      -0.56711450       5.30540850
C      -4.85537650      -0.55779700       7.58294200
H      -4.19394350      -0.93155500       8.20301050
H      -5.68954850      -1.06753450       7.65009050
H      -5.02451950       0.37910250       7.81138350
C      -1.10790950      -4.58718950       6.30430050
H      -0.45120100      -3.83987700       6.38955450
C      -0.57232450      -5.53881150       5.23418550
H       0.28955250      -5.90306750       5.52395750
H      -0.45421050      -5.04980850       4.39267450
H      -1.20882250      -6.27136550       5.09938700
C      -1.14962950      -5.30922850       7.65568350
H      -0.27038050      -5.69551850       7.84715650
H      -1.82040450      -6.02497850       7.62348350
H      -1.38818750      -4.67141050       8.35979350
C       0.75382750       0.67217150       7.23216450
C       2.08178450       0.29897100       7.31945450
C       3.01308050       1.31596850       7.35986650
H       3.93623500       1.10629550       7.42614250
C       2.61129050       2.64605550       7.30167350
H       3.26190500       3.33811050       7.30906050
C       1.28260300       2.96104450       7.23539750
H       1.01727150       3.87235050       7.21587000
C       0.34541550       1.98946650       7.19983450
C       2.53450250      -1.13422150       7.42775950
H       1.77342450      -1.70783250       7.12382750
C       3.70226250      -1.48539950       6.59688450
H       3.92505850      -2.43156150       6.72898450
H       4.46778550      -0.93156150       6.85749450
H       3.49217350      -1.32904550       5.65280750
C       2.79819250      -1.47255050       8.90199550
H       2.01337250      -1.23364750       9.43742450
H       3.57642250      -0.96891900       9.21876250
H       2.97326750      -2.43351050       8.99020750
C      -1.14599950       2.35086350       7.17397050
H      -1.62558050       1.61583150       6.69392250
C      -1.44763550       3.63879650       6.44816750
H      -2.41346450       3.80666550       6.47002250
H      -1.15066650       3.56603650       5.51684450
H      -0.97728950       4.37786950       6.88502350
C      -1.67716750       2.38538850       8.61749350
H      -1.46643250       1.53782150       9.06239950
H      -2.64802200       2.51534750       8.60485250
H      -1.25406650       3.12350400       9.10300550

79

[Cu55(CO)12]7+ (Ih)

Cu      -1.28896750       1.77411156       1.09646125

Cu       3.44846834       1.12047528       2.24095057

Cu       1.28896750       1.77411156       1.09646125

Cu       2.59648485       3.57375481       2.20870194

Cu       2.13127064       2.93344238      -2.24095057

Cu       2.13127064       0.69249181      -3.62593419

Cu       1.31719770      -1.81296710      -3.62593419

Cu       0.00000000       0.00000000      -4.93880768

Cu       3.44846834      -1.12047528      -2.24095057

Cu      -0.00000000      -0.00000000      -2.45176188

Cu       3.44846834       2.50545890      -0.00000000

Cu       2.08559323       0.67765031      -1.09646125

Cu       4.20120075       1.36505287      -2.20870194

Cu       3.44846834      -2.50545890      -0.00000000

Cu       2.13127064      -2.93344238       2.24095057

Cu       0.00000000      -2.24095057       3.62593419

Cu      -0.00000000      -4.41740388       2.20870194

Cu       2.13127064      -0.69249181       3.62593419

Cu       0.00000000      -2.19292249       1.09646125

Cu       4.26254129       0.00000000      -0.00000000

Cu       2.08559323      -0.67765031       1.09646125

Cu       4.20120075      -1.36505287       2.20870194

O       4.20866750      -5.79273384      -3.58010641

O      -4.20866750      -5.79273384      -3.58010641

O      -0.00000000      -0.00000000       8.00536129

O      -6.80976705      -2.21262744       3.58010641

O       0.00000000       7.16021281      -3.58010641

O      -6.80976705       2.21262744      -3.58010641

O      -4.20866750       5.79273384       3.58010641

O       4.20866750       5.79273384       3.58010641

O       0.00000000       0.00000000      -8.00536129

O       6.80976705       2.21262744      -3.58010641

O      -0.00000000      -7.16021281       3.58010641

O       6.80976705      -2.21262744       3.58010641

C      -3.59753000       4.95157525       3.06024180

C       5.82092581      -1.89133345       3.06024180

C      -0.00000000      -6.12048361       3.06024180

C       5.82092581       1.89133345      -3.06024180

C       0.00000000       0.00000000      -6.84290870

C       3.59753000       4.95157525       3.06024180

C      -5.82092581       1.89133345      -3.06024180

C       0.00000000       6.12048361      -3.06024180

C      -5.82092581      -1.89133345       3.06024180

C      -0.00000000      -0.00000000       6.84290870

C      -3.59753000      -4.95157525      -3.06024180

C       3.59753000      -4.95157525      -3.06024180

Cu      -1.31719770      -1.81296710      -3.62593419

Cu      -0.00000000       0.00000000      -0.00000000

Cu       0.00000000      -3.62593419      -2.24095057

Cu       1.31719770      -4.05391767      -0.00000000

Cu       2.59648485      -3.57375481      -2.20870194

Cu      -1.31719770      -4.05391767       0.00000000

Cu       1.28896750      -1.77411156      -1.09646125

Cu      -3.44846834      -1.12047528      -2.24095057

Cu      -1.28896750      -1.77411156      -1.09646125

Cu      -2.59648485      -3.57375481      -2.20870194

Cu      -2.13127064      -2.93344238       2.24095057

Cu      -2.13127064      -0.69249181       3.62593419

Cu      -1.31719770       1.81296710       3.62593419

Cu      -0.00000000      -0.00000000       4.93880768

Cu      -3.44846834       1.12047528       2.24095057

Cu       0.00000000       0.00000000       2.45176188

Cu      -3.44846834      -2.50545890       0.00000000

Cu      -2.08559323      -0.67765031       1.09646125

Cu      -4.20120075      -1.36505287       2.20870194

Cu      -3.44846834       2.50545890       0.00000000

Cu      -2.13127064       2.93344238      -2.24095057
Cu      -0.00000000       2.24095057      -3.62593419

Cu       0.00000000       4.41740388      -2.20870194

Cu      -2.13127064       0.69249181      -3.62593419

Cu      -0.00000000       2.19292249      -1.09646125

Cu      -4.26254129      -0.00000000       0.00000000

Cu      -2.08559323       0.67765031      -1.09646125

Cu      -4.20120075       1.36505287      -2.20870194

Cu       1.31719770       1.81296710       3.62593419

Cu      -0.00000000       3.62593419       2.24095057

Cu      -1.31719770       4.05391767       0.00000000

Cu      -2.59648485       3.57375481       2.20870194

Cu       1.31719770       4.05391767      -0.00000000


79
[Cu55(CO)12]5+ (Ih)
Cu      -1.29760622       1.78600174       1.10380978
Cu       3.44229466       1.11846933       2.23693867
Cu       1.29760622       1.78600174       1.10380978
Cu       2.63257619       3.62343028       2.23940307
Cu       2.12745510       2.92819073      -2.23693867
Cu       2.12745510       0.69125206      -3.61944280
Cu       1.31483956      -1.80972140      -3.61944280
Cu      -0.00000000      -0.00000000      -5.00745749
Cu       3.44229466      -1.11846933      -2.23693867
Cu      -0.00000000      -0.00000000      -2.46819370
Cu       3.44229466       2.50097346      -0.00000000
Cu       2.09957097       0.68219196      -1.10380978
Cu       4.25959776       1.38402721      -2.23940307
Cu       3.44229466      -2.50097346      -0.00000000
Cu       2.12745510      -2.92819073       2.23693867
Cu       0.00000000      -2.23693867       3.61944280
Cu       0.00000000      -4.47880614       2.23940307
Cu       2.12745510      -0.69125206       3.61944280
Cu       0.00000000      -2.20761956       1.10380978
Cu       4.25491020       0.00000000      -0.00000000
Cu       2.09957097      -0.68219196       1.10380978
Cu       4.25959776      -1.38402721       2.23940307
O       4.28702798      -5.90058780      -3.64676382
O      -4.28702798      -5.90058780      -3.64676382
O      -0.00000000      -0.00000000       8.15441179
O      -6.93655697      -2.25382398       3.64676382
O       0.00000000       7.29352763      -3.64676382
O      -6.93655697       2.25382398      -3.64676382
O      -4.28702798       5.90058780       3.64676382
O       4.28702798       5.90058780       3.64676382
O       0.00000000       0.00000000      -8.15441179
O       6.93655697       2.25382398      -3.64676382
O      -0.00000000      -7.29352763       3.64676382
O       6.93655697      -2.25382398       3.64676382
C      -3.69094709       5.08015284       3.13970712
C       5.97207783      -1.94044572       3.13970712
C      -0.00000000      -6.27941425       3.13970712
C       5.97207783       1.94044572      -3.13970712
C       0.00000000       0.00000000      -7.02059855
C       3.69094709       5.08015284       3.13970712
C      -5.97207783       1.94044572      -3.13970712
C       0.00000000       6.27941425      -3.13970712
C      -5.97207783      -1.94044572       3.13970712
C      -0.00000000      -0.00000000       7.02059855
C      -3.69094709      -5.08015284      -3.13970712
C       3.69094709      -5.08015284      -3.13970712
Cu      -1.31483956      -1.80972140      -3.61944280
Cu       0.00000000      -0.00000000      -0.00000000
Cu       0.00000000      -3.61944280      -2.23693867
Cu       1.31483956      -4.04666007      -0.00000000
Cu       2.63257619      -3.62343028      -2.23940307
Cu      -1.31483956      -4.04666007       0.00000000
Cu       1.29760622      -1.78600174      -1.10380978
Cu      -3.44229466      -1.11846933      -2.23693867
Cu      -1.29760622      -1.78600174      -1.10380978
Cu      -2.63257619      -3.62343028      -2.23940307
Cu      -2.12745510      -2.92819073       2.23693867
Cu      -2.12745510      -0.69125206       3.61944280
Cu      -1.31483956       1.80972140       3.61944280
Cu       0.00000000       0.00000000       5.00745749
Cu      -3.44229466       1.11846933       2.23693867
Cu       0.00000000       0.00000000       2.46819370
Cu      -3.44229466      -2.50097346       0.00000000
Cu      -2.09957097      -0.68219196       1.10380978
Cu      -4.25959776      -1.38402721       2.23940307
Cu      -3.44229466       2.50097346       0.00000000
Cu      -2.12745510       2.92819073      -2.23693867
Cu      -0.00000000       2.23693867      -3.61944280
Cu      -0.00000000       4.47880614      -2.23940307
Cu      -2.12745510       0.69125206      -3.61944280
Cu      -0.00000000       2.20761956      -1.10380978
Cu      -4.25491020      -0.00000000       0.00000000
Cu      -2.09957097       0.68219196      -1.10380978
Cu      -4.25959776       1.38402721      -2.23940307
Cu       1.31483956       1.80972140       3.61944280
Cu      -0.00000000       3.61944280       2.23693867
Cu      -1.31483956       4.04666007       0.00000000
Cu      -2.63257619       3.62343028       2.23940307
Cu       1.31483956       4.04666007      -0.00000000
79
[Cu55(CO)12]3+ (Th)
Cu      -1.29760622       1.78600174       1.10380978
Cu       3.44229466       1.11846933       2.23693867
Cu       1.29760622       1.78600174       1.10380978
Cu       2.63257619       3.62343028       2.23940307
Cu       2.12745510       2.92819073      -2.23693867
Cu       2.12745510       0.69125206      -3.61944280
Cu       1.31483956      -1.80972140      -3.61944280
Cu      -0.00000000      -0.00000000      -5.00745749
Cu       3.44229466      -1.11846933      -2.23693867
Cu      -0.00000000      -0.00000000      -2.46819370
Cu       3.44229466       2.50097346      -0.00000000
Cu       2.09957097       0.68219196      -1.10380978
Cu       4.25959776       1.38402721      -2.23940307
Cu       3.44229466      -2.50097346      -0.00000000
Cu       2.12745510      -2.92819073       2.23693867
Cu       0.00000000      -2.23693867       3.61944280
Cu       0.00000000      -4.47880614       2.23940307
Cu       2.12745510      -0.69125206       3.61944280
Cu       0.00000000      -2.20761956       1.10380978
Cu       4.25491020       0.00000000      -0.00000000
Cu       2.09957097      -0.68219196       1.10380978
Cu       4.25959776      -1.38402721       2.23940307
O       4.28702798      -5.90058780      -3.64676382
O      -4.28702798      -5.90058780      -3.64676382
O      -0.00000000      -0.00000000       8.15441179
O      -6.93655697      -2.25382398       3.64676382
O       0.00000000       7.29352763      -3.64676382
O      -6.93655697       2.25382398      -3.64676382
O      -4.28702798       5.90058780       3.64676382
O       4.28702798       5.90058780       3.64676382
O       0.00000000       0.00000000      -8.15441179
O       6.93655697       2.25382398      -3.64676382
O      -0.00000000      -7.29352763       3.64676382
O       6.93655697      -2.25382398       3.64676382
C      -3.69094709       5.08015284       3.13970712
C       5.97207783      -1.94044572       3.13970712
C      -0.00000000      -6.27941425       3.13970712
C       5.97207783       1.94044572      -3.13970712
C       0.00000000       0.00000000      -7.02059855
C       3.69094709       5.08015284       3.13970712
C      -5.97207783       1.94044572      -3.13970712
C       0.00000000       6.27941425      -3.13970712
C      -5.97207783      -1.94044572       3.13970712
C      -0.00000000      -0.00000000       7.02059855
C      -3.69094709      -5.08015284      -3.13970712
C       3.69094709      -5.08015284      -3.13970712
Cu      -1.31483956      -1.80972140      -3.61944280
Cu       0.00000000      -0.00000000      -0.00000000
Cu       0.00000000      -3.61944280      -2.23693867
Cu       1.31483956      -4.04666007      -0.00000000
Cu       2.63257619      -3.62343028      -2.23940307
Cu      -1.31483956      -4.04666007       0.00000000
Cu       1.29760622      -1.78600174      -1.10380978
Cu      -3.44229466      -1.11846933      -2.23693867
Cu      -1.29760622      -1.78600174      -1.10380978
Cu      -2.63257619      -3.62343028      -2.23940307
Cu      -2.12745510      -2.92819073       2.23693867
Cu      -2.12745510      -0.69125206       3.61944280
Cu      -1.31483956       1.80972140       3.61944280
Cu       0.00000000       0.00000000       5.00745749
Cu      -3.44229466       1.11846933       2.23693867
Cu       0.00000000       0.00000000       2.46819370
Cu      -3.44229466      -2.50097346       0.00000000
Cu      -2.09957097      -0.68219196       1.10380978
Cu      -4.25959776      -1.38402721       2.23940307
Cu      -3.44229466       2.50097346       0.00000000
Cu      -2.12745510       2.92819073      -2.23693867
Cu      -0.00000000       2.23693867      -3.61944280
Cu      -0.00000000       4.47880614      -2.23940307
Cu      -2.12745510       0.69125206      -3.61944280
Cu      -0.00000000       2.20761956      -1.10380978
Cu      -4.25491020      -0.00000000       0.00000000
Cu      -2.09957097       0.68219196      -1.10380978
Cu      -4.25959776       1.38402721      -2.23940307
Cu       1.31483956       1.80972140       3.61944280
Cu      -0.00000000       3.61944280       2.23693867
Cu      -1.31483956       4.04666007       0.00000000
Cu      -2.63257619       3.62343028       2.23940307
Cu       1.31483956       4.04666007      -0.00000000

79
[Cu55(CO)12]- (Th)
Cu      -1.32830664       1.82825725       1.14008685
Cu       3.48955708       1.13382582       2.30243071
Cu       1.32830664       1.82825725       1.14008685
Cu       2.65265226       3.65106261       2.27880607
Cu       2.15667683       2.96841100      -2.30205039
Cu       2.16507384       0.70347514      -3.69353752
Cu       1.33808923      -1.84172182      -3.69353752
Cu       0.00000000       0.00000000      -5.07431678
Cu       3.48957642      -1.13383211      -2.30205039
Cu       0.00000000       0.00000000      -2.53983044
Cu       3.49636282       2.54020386       0.00023046
Cu       2.14930100       0.69835022      -1.13970242
Cu       4.29212712       1.39459664      -2.27820696
Cu       3.49631297      -2.54027247       0.00023046
Cu       2.15666488      -2.96839455       2.30243071
Cu       0.00000000      -2.27640070       3.69386586
Cu       0.00000000      -4.51296158       2.27880607
Cu       2.16498571      -0.70344650       3.69386586
Cu       0.00000000      -2.25985024       1.14008685
Cu       4.32171131       0.00004240       0.00023046
Cu       2.14924530      -0.69833212       1.14008685
Cu       4.29208152      -1.39458182       2.27880607
O       4.21794426      -5.80550220      -3.81954097
O      -4.21794426      -5.80550220      -3.81954097
O      -0.00000000      -0.00000000       8.15215333
O      -6.82562570      -2.21778023       3.81891979
O      -0.00000000       7.17599538      -3.81954097
O      -6.82477716       2.21750452      -3.81954097
O      -4.21846869       5.80622402       3.81891979
O       4.21846869       5.80622402       3.81891979
O       0.00000000       0.00000000      -8.15178313
O       6.82477716       2.21750452      -3.81954097
O       0.00000000      -7.17688759       3.81891979
O       6.82562570      -2.21778023       3.81891979
C      -3.64394104       5.01545457       3.20704499
C       5.89602045      -1.91573318       3.20704499
C       0.00000000      -6.19944279       3.20704499
C       5.89572770       1.91563806      -3.20697837
C       0.00000000       0.00000000      -6.99933533
C       3.64394104       5.01545457       3.20704499
C      -5.89572770       1.91563806      -3.20697837
C      -0.00000000       6.19913497      -3.20697837
C      -5.89602045      -1.91573318       3.20704499
C      -0.00000000      -0.00000000       6.99992901
C      -3.64376011      -5.01520554      -3.20697837
C       3.64376011      -5.01520554      -3.20697837
Cu      -1.33808923      -1.84172182      -3.69353752
Cu      -0.00000000      -0.00000000       0.00025778
Cu       0.00000000      -3.66915779      -2.30205039
Cu       1.33552257      -4.11017860       0.00023046
Cu       2.65268044      -3.65110140      -2.27820696
Cu      -1.33552257      -4.11017860       0.00023046
Cu       1.32834106      -1.82830462      -1.13970242
Cu      -3.48957642      -1.13383211      -2.30205039
Cu      -1.32834106      -1.82830462      -1.13970242
Cu      -2.65268044      -3.65110140      -2.27820696
Cu      -2.15666488      -2.96839455       2.30243071
Cu      -2.16498571      -0.70344650       3.69386586
Cu      -1.33803476       1.84164686       3.69386586
Cu      -0.00000000      -0.00000000       5.07472900
Cu      -3.48955708       1.13382582       2.30243071
Cu      -0.00000000      -0.00000000       2.54020378
Cu      -3.49631297      -2.54027247       0.00023046
Cu      -2.14924530      -0.69833212       1.14008685
Cu      -4.29208152      -1.39458182       2.27880607
Cu      -3.49636282       2.54020386       0.00023046
Cu      -2.15667683       2.96841100      -2.30205039
Cu      -0.00000000       2.27649336      -3.69353752
Cu      -0.00000000       4.51300952      -2.27820696
Cu      -2.16507384       0.70347514      -3.69353752
Cu      -0.00000000       2.25990880      -1.13970242
Cu      -4.32171131       0.00004240       0.00023046
Cu      -2.14930100       0.69835022      -1.13970242
Cu      -4.29212712       1.39459664      -2.27820696
Cu       1.33803476       1.84164686       3.69386586
Cu      -0.00000000       3.66913745       2.30243071
Cu      -1.33544192       4.11020481       0.00023046
Cu      -2.65265226       3.65106261       2.27880607
Cu       1.33544192       4.11020481       0.00023046

55
[Au55]7+ (Ih)
Au      -4.74150563      -1.54060858       2.49275703
Au      -3.90307316       1.26818534       2.53637069
Au      -2.41223187      -0.78378165       4.10393398
Au      -2.41223187      -3.32015234       2.53637069
Au      -3.90307316      -2.83574864      -0.00000000
Au      -4.82446374       0.00000000      -0.00000000
Au      -2.35525181      -0.76526770       1.23822916
Au      -2.93041164       4.03336561       2.49275703
Au      -1.49084128       2.05196700       4.10393398
Au       0.00000000      -0.00000000       5.57397417
Au      -0.00000000      -2.53637069       4.10393398
Au       0.00000000      -4.98551406       2.49275703
Au      -1.49084128      -4.58833768       0.00000000
Au      -2.93041164      -4.03336561      -2.49275703
Au      -3.90307316      -1.26818534      -2.53637069
Au      -4.74150563       1.54060858      -2.49275703
Au      -3.90307316       2.83574864      -0.00000000
Au      -1.45562567       2.00349685       1.23822916
Au      -0.00000000      -0.00000000       2.76876455
Au      -0.00000000      -2.47645830       1.23822916
Au      -1.45562567      -2.00349685      -1.23822916
Au      -2.35525181       0.76526770      -1.23822916
Au      -0.00000000      -0.00000000       0.00000000
Au      -1.49084128       4.58833768      -0.00000000
Au       0.00000000       4.10393398       2.53637069
Au       1.49084128       2.05196700       4.10393398
Au       2.41223187      -0.78378165       4.10393398
Au       2.41223187      -3.32015234       2.53637069
Au       0.00000000       2.53637069      -4.10393398
Au       0.00000000       0.00000000      -2.76876455
Au      -0.00000000       4.98551406      -2.49275703
Au      -1.49084128      -2.05196700      -4.10393398
Au       4.74150563       1.54060858      -2.49275703
Au       0.00000000       2.47645830      -1.23822916
Au       1.45562567       2.00349685       1.23822916
Au       1.49084128      -2.05196700      -4.10393398
Au       3.90307316      -1.26818534      -2.53637069
Au       2.41223187       0.78378165      -4.10393398
Au      -2.41223187       3.32015234      -2.53637069
Au      -0.00000000       0.00000000      -5.57397417
Au       1.49084128       4.58833768      -0.00000000
Au       2.93041164       4.03336561       2.49275703
Au       2.41223187       3.32015234      -2.53637069
Au       3.90307316       2.83574864       0.00000000
Au       3.90307316       1.26818534       2.53637069
Au       4.74150563      -1.54060858       2.49275703
Au       2.35525181      -0.76526770       1.23822916
Au       4.82446374      -0.00000000       0.00000000
Au       3.90307316      -2.83574864       0.00000000
Au       1.49084128      -4.58833768       0.00000000
Au      -0.00000000      -4.10393398      -2.53637069
Au      -2.41223187       0.78378165      -4.10393398
Au       1.45562567      -2.00349685      -1.23822916
Au       2.35525181       0.76526770      -1.23822916
Au       2.93041164      -4.03336561      -2.49275703

55
[Au55]5+ (Ih)
Au      -4.70950403      -1.53021062       2.47593279
Au      -3.89638823       1.26601328       2.53202656
Au      -2.40810036      -0.78243924       4.09690504
Au      -2.40810036      -3.31446580       2.53202656
Au      -3.89638823      -2.83089176      -0.00000000
Au      -4.81620072       0.00000000      -0.00000000
Au      -2.34875999      -0.76315838       1.23481620
Au      -2.91063357       4.00614342       2.47593279
Au      -1.48828787       2.04845252       4.09690504
Au       0.00000000      -0.00000000       5.53635403
Au      -0.00000000      -2.53202656       4.09690504
Au       0.00000000      -4.95186559       2.47593279
Au      -1.48828787      -4.58047907      -0.00000000
Au      -2.91063357      -4.00614342      -2.47593279
Au      -3.89638823      -1.26601328      -2.53202656
Au      -4.70950403       1.53021062      -2.47593279
Au      -3.89638823       2.83089176      -0.00000000
Au      -1.45161351       1.99797458       1.23481620
Au      -0.00000000      -0.00000000       2.76113296
Au      -0.00000000      -2.46963240       1.23481620
Au      -1.45161351      -1.99797458      -1.23481620
Au      -2.34875999       0.76315838      -1.23481620
Au      -0.00000000      -0.00000000       0.00000000
Au      -1.48828787       4.58047907      -0.00000000
Au       0.00000000       4.09690504       2.53202656
Au       1.48828787       2.04845252       4.09690504
Au       2.40810036      -0.78243924       4.09690504
Au       2.40810036      -3.31446580       2.53202656
Au       0.00000000       2.53202656      -4.09690504
Au       0.00000000       0.00000000      -2.76113296
Au      -0.00000000       4.95186559      -2.47593279
Au      -1.48828787      -2.04845252      -4.09690504
Au       4.70950403       1.53021062      -2.47593279
Au       0.00000000       2.46963240      -1.23481620
Au       1.45161351       1.99797458       1.23481620
Au       1.48828787      -2.04845252      -4.09690504
Au       3.89638823      -1.26601328      -2.53202656
Au       2.40810036       0.78243924      -4.09690504
Au      -2.40810036       3.31446580      -2.53202656
Au      -0.00000000       0.00000000      -5.53635403
Au       1.48828787       4.58047907       0.00000000
Au       2.91063357       4.00614342       2.47593279
Au       2.40810036       3.31446580      -2.53202656
Au       3.89638823       2.83089176       0.00000000
Au       3.89638823       1.26601328       2.53202656
Au       4.70950403      -1.53021062       2.47593279
Au       2.34875999      -0.76315838       1.23481620
Au       4.81620072      -0.00000000       0.00000000
Au       3.89638823      -2.83089176       0.00000000
Au       1.48828787      -4.58047907       0.00000000
Au      -0.00000000      -4.09690504      -2.53202656
Au      -2.40810036       0.78243924      -4.09690504
Au       1.45161351      -1.99797458      -1.23481620
Au       2.34875999       0.76315838      -1.23481620
Au       2.91063357      -4.00614342      -2.47593279

55
[Au55]- (Th)
Au      -4.70950403      -1.53021062       2.47593279
Au      -3.89638823       1.26601328       2.53202656
Au      -2.40810036      -0.78243924       4.09690504
Au      -2.40810036      -3.31446580       2.53202656
Au      -3.89638823      -2.83089176      -0.00000000
Au      -4.81620072       0.00000000      -0.00000000
Au      -2.34875999      -0.76315838       1.23481620
Au      -2.91063357       4.00614342       2.47593279
Au      -1.48828787       2.04845252       4.09690504
Au       0.00000000      -0.00000000       5.53635403
Au      -0.00000000      -2.53202656       4.09690504
Au       0.00000000      -4.95186559       2.47593279
Au      -1.48828787      -4.58047907      -0.00000000
Au      -2.91063357      -4.00614342      -2.47593279
Au      -3.89638823      -1.26601328      -2.53202656
Au      -4.70950403       1.53021062      -2.47593279
Au      -3.89638823       2.83089176      -0.00000000
Au      -1.45161351       1.99797458       1.23481620
Au      -0.00000000      -0.00000000       2.76113296
Au      -0.00000000      -2.46963240       1.23481620
Au      -1.45161351      -1.99797458      -1.23481620
Au      -2.34875999       0.76315838      -1.23481620
Au      -0.00000000      -0.00000000       0.00000000
Au      -1.48828787       4.58047907      -0.00000000
Au       0.00000000       4.09690504       2.53202656
Au       1.48828787       2.04845252       4.09690504
Au       2.40810036      -0.78243924       4.09690504
Au       2.40810036      -3.31446580       2.53202656
Au       0.00000000       2.53202656      -4.09690504
Au       0.00000000       0.00000000      -2.76113296
Au      -0.00000000       4.95186559      -2.47593279
Au      -1.48828787      -2.04845252      -4.09690504
Au       4.70950403       1.53021062      -2.47593279
Au       0.00000000       2.46963240      -1.23481620
Au       1.45161351       1.99797458       1.23481620
Au       1.48828787      -2.04845252      -4.09690504
Au       3.89638823      -1.26601328      -2.53202656
Au       2.40810036       0.78243924      -4.09690504
Au      -2.40810036       3.31446580      -2.53202656
Au      -0.00000000       0.00000000      -5.53635403
Au       1.48828787       4.58047907       0.00000000
Au       2.91063357       4.00614342       2.47593279
Au       2.40810036       3.31446580      -2.53202656
Au       3.89638823       2.83089176       0.00000000
Au       3.89638823       1.26601328       2.53202656
Au       4.70950403      -1.53021062       2.47593279
Au       2.34875999      -0.76315838       1.23481620
Au       4.81620072      -0.00000000       0.00000000
Au       3.89638823      -2.83089176       0.00000000
Au       1.48828787      -4.58047907       0.00000000
Au      -0.00000000      -4.09690504      -2.53202656
Au      -2.40810036       0.78243924      -4.09690504
Au       1.45161351      -1.99797458      -1.23481620
Au       2.34875999       0.76315838      -1.23481620
Au       2.91063357      -4.00614342      -2.47593279

109
[Au55(NHC)6_A]7+ (Th)
Au       0.00000000       2.97870379       4.65753499
Au       2.36901949       1.47806506       3.88033182
Au       0.00000000       0.00000000       5.26662024
Au      -2.36901949       1.47806506       3.88033182
Au      -1.47806506       3.88033182       2.36901949
Au       1.47806506       3.88033182       2.36901949
Au       0.00000000       1.35924991       2.42506773
Au       4.65753499       0.00000000       2.97870379
Au       2.36901949      -1.47806506       3.88033182
Au       0.00000000      -2.97870379       4.65753499
Au      -2.36901949      -1.47806506       3.88033182
Au      -4.65753499       0.00000000       2.97870379
Au      -3.88033182       2.36901949       1.47806506
Au      -2.97870379       4.65753499       0.00000000
Au       0.00000000       5.26662024       0.00000000
Au       2.97870379       4.65753499       0.00000000
Au       3.88033182       2.36901949       1.47806506
Au       2.42506773       0.00000000       1.35924991
Au       0.00000000      -1.35924991       2.42506773
Au      -2.42506773       0.00000000       1.35924991
Au      -1.35924991       2.42506773       0.00000000
Au       1.35924991       2.42506773       0.00000000
Au       0.00000000       0.00000000       0.00000000
Au       5.26662024       0.00000000       0.00000000
Au       3.88033182      -2.36901949       1.47806506
Au       1.47806506      -3.88033182       2.36901949
Au      -1.47806506      -3.88033182       2.36901949
Au      -3.88033182      -2.36901949       1.47806506
Au       0.00000000      -1.35924991      -2.42506773
Au      -4.65753499       0.00000000      -2.97870379
Au      -2.36901949       1.47806506      -3.88033182
Au       0.00000000       2.97870379      -4.65753499
Au       2.36901949       1.47806506      -3.88033182
Au       4.65753499       0.00000000      -2.97870379
Au       3.88033182      -2.36901949      -1.47806506
Au       2.97870379      -4.65753499       0.00000000
Au       0.00000000      -5.26662024       0.00000000
Au      -2.97870379      -4.65753499       0.00000000
Au      -3.88033182      -2.36901949      -1.47806506
Au      -2.42506773       0.00000000      -1.35924991
Au       0.00000000       1.35924991      -2.42506773
Au       2.42506773       0.00000000      -1.35924991
Au       1.35924991      -2.42506773       0.00000000
Au      -1.35924991      -2.42506773       0.00000000
Au      -5.26662024       0.00000000       0.00000000
Au      -3.88033182       2.36901949      -1.47806506
Au      -1.47806506       3.88033182      -2.36901949
Au       1.47806506       3.88033182      -2.36901949
Au       3.88033182       2.36901949      -1.47806506
Au       2.36901949      -1.47806506      -3.88033182
Au       1.47806506      -3.88033182      -2.36901949
Au       0.00000000      -2.97870379      -4.65753499
Au      -1.47806506      -3.88033182      -2.36901949
Au      -2.36901949      -1.47806506      -3.88033182
Au       0.00000000       0.00000000      -5.26662024
N       0.00000000      -1.06969913       8.16453122
N       0.00000000       1.06969913       8.16453122
N       0.00000000       1.06969913      -8.16453122
N       0.00000000      -1.06969913      -8.16453122
N       1.06969913      -8.16453122       0.00000000
N       1.06969913       8.16453122       0.00000000
N      -1.06969913       8.16453122       0.00000000
N      -1.06969913      -8.16453122       0.00000000
N      -8.16453122       0.00000000      -1.06969913
N      -8.16453122       0.00000000       1.06969913
N       8.16453122       0.00000000       1.06969913
N       8.16453122       0.00000000      -1.06969913
H       0.00000000      -1.39307372     -10.31423579
H       0.00000000       2.03577987       7.84858788
H       2.03577987      -7.84858788       0.00000000
H       1.39307372      10.31423579       0.00000000
C       7.32523495       0.00000000       0.00000000
C       0.00000000       0.68535166       9.49082914
C       0.00000000       0.00000000      -7.32523495
C       0.00000000      -0.68535166      -9.49082914
H       7.84858788       0.00000000      -2.03577987
C       0.00000000       0.68535166      -9.49082914
C      -7.32523495       0.00000000       0.00000000
H       0.00000000      -2.03577987      -7.84858788
H     -10.31423579       0.00000000       1.39307372
H       0.00000000       1.39307372      10.31423579
H       7.84858788       0.00000000       2.03577987
C      -9.49082914       0.00000000      -0.68535166
H      10.31423579       0.00000000       1.39307372
C      -0.68535166      -9.49082914       0.00000000
C       0.00000000      -7.32523495       0.00000000
H       0.00000000       2.03577987      -7.84858788
H       0.00000000       1.39307372     -10.31423579
C       0.00000000       7.32523495       0.00000000
C       0.68535166       9.49082914       0.00000000
H      -1.39307372      10.31423579       0.00000000
C      -0.68535166       9.49082914       0.00000000
H       2.03577987       7.84858788       0.00000000
H       1.39307372     -10.31423579       0.00000000
H      -1.39307372     -10.31423579       0.00000000
C      -9.49082914       0.00000000       0.68535166
C       9.49082914       0.00000000       0.68535166
C       0.00000000       0.00000000       7.32523495
C       0.68535166      -9.49082914       0.00000000
H      -7.84858788       0.00000000       2.03577987
H      -7.84858788       0.00000000      -2.03577987
H      -2.03577987      -7.84858788       0.00000000
H     -10.31423579       0.00000000      -1.39307372
C       9.49082914       0.00000000      -0.68535166
H      -2.03577987       7.84858788       0.00000000
H       0.00000000      -2.03577987       7.84858788
C       0.00000000      -0.68535166       9.49082914
H      10.31423579       0.00000000      -1.39307372
H       0.00000000      -1.39307372      10.31423579

109
[Au55(NHC)6_A]5+ (Th)
Au       0.00000000       3.09236454       4.58753194
Au       2.37661473       1.55069374       3.93768228
Au       0.00000000       0.00000000       4.91279256
Au      -2.37661473       1.55069374       3.93768228
Au      -1.55069374       3.93768228       2.37661473
Au       1.55069374       3.93768228       2.37661473
Au       0.00000000       1.41702640       2.38660032
Au       4.58753194       0.00000000       3.09236454
Au       2.37661473      -1.55069374       3.93768228
Au       0.00000000      -3.09236454       4.58753194
Au      -2.37661473      -1.55069374       3.93768228
Au      -4.58753194       0.00000000       3.09236454
Au      -3.93768228       2.37661473       1.55069374
Au      -3.09236454       4.58753194       0.00000000
Au       0.00000000       4.91279256       0.00000000
Au       3.09236454       4.58753194       0.00000000
Au       3.93768228       2.37661473       1.55069374
Au       2.38660032       0.00000000       1.41702640
Au       0.00000000      -1.41702640       2.38660032
Au      -2.38660032       0.00000000       1.41702640
Au      -1.41702640       2.38660032       0.00000000
Au       1.41702640       2.38660032       0.00000000
Au       0.00000000       0.00000000       0.00000000
Au       4.91279256       0.00000000       0.00000000
Au       3.93768228      -2.37661473       1.55069374
Au       1.55069374      -3.93768228       2.37661473
Au      -1.55069374      -3.93768228       2.37661473
Au      -3.93768228      -2.37661473       1.55069374
Au       0.00000000      -1.41702640      -2.38660032
Au      -4.58753194       0.00000000      -3.09236454
Au      -2.37661473       1.55069374      -3.93768228
Au       0.00000000       3.09236454      -4.58753194
Au       2.37661473       1.55069374      -3.93768228
Au       4.58753194       0.00000000      -3.09236454
Au       3.93768228      -2.37661473      -1.55069374
Au       3.09236454      -4.58753194       0.00000000
Au       0.00000000      -4.91279256       0.00000000
Au      -3.09236454      -4.58753194       0.00000000
Au      -3.93768228      -2.37661473      -1.55069374
Au      -2.38660032       0.00000000      -1.41702640
Au       0.00000000       1.41702640      -2.38660032
Au       2.38660032       0.00000000      -1.41702640
Au       1.41702640      -2.38660032       0.00000000
Au      -1.41702640      -2.38660032       0.00000000
Au      -4.91279256       0.00000000       0.00000000
Au      -3.93768228       2.37661473      -1.55069374
Au      -1.55069374       3.93768228      -2.37661473
Au       1.55069374       3.93768228      -2.37661473
Au       3.93768228       2.37661473      -1.55069374
Au       2.37661473      -1.55069374      -3.93768228
Au       1.55069374      -3.93768228      -2.37661473
Au       0.00000000      -3.09236454      -4.58753194
Au      -1.55069374      -3.93768228      -2.37661473
Au      -2.37661473      -1.55069374      -3.93768228
Au       0.00000000       0.00000000      -4.91279256
N       0.00000000      -1.06672252       7.80678215
N       0.00000000       1.06672252       7.80678215
N       0.00000000       1.06672252      -7.80678215
N       0.00000000      -1.06672252      -7.80678215
N       1.06672252      -7.80678215       0.00000000
N       1.06672252       7.80678215       0.00000000
N      -1.06672252       7.80678215       0.00000000
N      -1.06672252      -7.80678215       0.00000000
N      -7.80678215       0.00000000      -1.06672252
N      -7.80678215       0.00000000       1.06672252
N       7.80678215       0.00000000       1.06672252
N       7.80678215       0.00000000      -1.06672252
H       0.00000000      -1.38989522      -9.96138284
H       0.00000000       2.01582689       7.43207561
H       2.01582689      -7.43207561       0.00000000
H       1.38989522       9.96138284       0.00000000
C       6.96711468       0.00000000       0.00000000
C       0.00000000       0.68285918       9.14074398
C       0.00000000       0.00000000      -6.96711468
C       0.00000000      -0.68285918      -9.14074398
H       7.43207561       0.00000000      -2.01582689
C       0.00000000       0.68285918      -9.14074398
C      -6.96711468       0.00000000       0.00000000
H       0.00000000      -2.01582689      -7.43207561
H      -9.96138284       0.00000000       1.38989522
H       0.00000000       1.38989522       9.96138284
H       7.43207561       0.00000000       2.01582689
C      -9.14074398       0.00000000      -0.68285918
H       9.96138284       0.00000000       1.38989522
C      -0.68285918      -9.14074398       0.00000000
C       0.00000000      -6.96711468       0.00000000
H       0.00000000       2.01582689      -7.43207561
H       0.00000000       1.38989522      -9.96138284
C       0.00000000       6.96711468       0.00000000
C       0.68285918       9.14074398       0.00000000
H      -1.38989522       9.96138284       0.00000000
C      -0.68285918       9.14074398       0.00000000
H       2.01582689       7.43207561       0.00000000
H       1.38989522      -9.96138284       0.00000000
H      -1.38989522      -9.96138284       0.00000000
C      -9.14074398       0.00000000       0.68285918
C       9.14074398       0.00000000       0.68285918
C       0.00000000       0.00000000       6.96711468
C       0.68285918      -9.14074398       0.00000000
H      -7.43207561       0.00000000       2.01582689
H      -7.43207561       0.00000000      -2.01582689
H      -2.01582689      -7.43207561       0.00000000
H      -9.96138284       0.00000000      -1.38989522
C       9.14074398       0.00000000      -0.68285918
H      -2.01582689       7.43207561       0.00000000
H       0.00000000      -2.01582689       7.43207561
C       0.00000000      -0.68285918       9.14074398
H       9.96138284       0.00000000      -1.38989522
H       0.00000000      -1.38989522       9.96138284

109
[Au55(NHC)6_A]- (Th)
Au       0.00000000       3.10799878       4.60309070
Au       2.39165592       1.56386322       3.96922925
Au       0.00000000       0.00000000       4.93346834
Au      -2.39165592       1.56386322       3.96922925
Au      -1.56386322       3.96922925       2.39165592
Au       1.56386322       3.96922925       2.39165592
Au       0.00000000       1.42979014       2.41709585
Au       4.60309070       0.00000000       3.10799878
Au       2.39165592      -1.56386322       3.96922925
Au       0.00000000      -3.10799878       4.60309070
Au      -2.39165592      -1.56386322       3.96922925
Au      -4.60309070       0.00000000       3.10799878
Au      -3.96922925       2.39165592       1.56386322
Au      -3.10799878       4.60309070       0.00000000
Au       0.00000000       4.93346834       0.00000000
Au       3.10799878       4.60309070       0.00000000
Au       3.96922925       2.39165592       1.56386322
Au       2.41709585       0.00000000       1.42979014
Au       0.00000000      -1.42979014       2.41709585
Au      -2.41709585       0.00000000       1.42979014
Au      -1.42979014       2.41709585       0.00000000
Au       1.42979014       2.41709585       0.00000000
Au       0.00000000       0.00000000       0.00000000
Au       4.93346834       0.00000000       0.00000000
Au       3.96922925      -2.39165592       1.56386322
Au       1.56386322      -3.96922925       2.39165592
Au      -1.56386322      -3.96922925       2.39165592
Au      -3.96922925      -2.39165592       1.56386322
Au       0.00000000      -1.42979014      -2.41709585
Au      -4.60309070       0.00000000      -3.10799878
Au      -2.39165592       1.56386322      -3.96922925
Au       0.00000000       3.10799878      -4.60309070
Au       2.39165592       1.56386322      -3.96922925
Au       4.60309070       0.00000000      -3.10799878
Au       3.96922925      -2.39165592      -1.56386322
Au       3.10799878      -4.60309070       0.00000000
Au       0.00000000      -4.93346834       0.00000000
Au      -3.10799878      -4.60309070       0.00000000
Au      -3.96922925      -2.39165592      -1.56386322
Au      -2.41709585       0.00000000      -1.42979014
Au       0.00000000       1.42979014      -2.41709585
Au       2.41709585       0.00000000      -1.42979014
Au       1.42979014      -2.41709585       0.00000000
Au      -1.42979014      -2.41709585       0.00000000
Au      -4.93346834       0.00000000       0.00000000
Au      -3.96922925       2.39165592      -1.56386322
Au      -1.56386322       3.96922925      -2.39165592
Au       1.56386322       3.96922925      -2.39165592
Au       3.96922925       2.39165592      -1.56386322
Au       2.39165592      -1.56386322      -3.96922925
Au       1.56386322      -3.96922925      -2.39165592
Au       0.00000000      -3.10799878      -4.60309070
Au      -1.56386322      -3.96922925      -2.39165592
Au      -2.39165592      -1.56386322      -3.96922925
Au       0.00000000       0.00000000      -4.93346834
N       0.00000000      -1.06587394       7.85297289
N       0.00000000       1.06587394       7.85297289
N       0.00000000       1.06587394      -7.85297289
N       0.00000000      -1.06587394      -7.85297289
N       1.06587394      -7.85297289       0.00000000
N       1.06587394       7.85297289       0.00000000
N      -1.06587394       7.85297289       0.00000000
N      -1.06587394      -7.85297289       0.00000000
N      -7.85297289       0.00000000      -1.06587394
N      -7.85297289       0.00000000       1.06587394
N       7.85297289       0.00000000       1.06587394
N       7.85297289       0.00000000      -1.06587394
H       0.00000000      -1.39034085     -10.00658946
H       0.00000000       2.01664439       7.48351891
H       2.01664439      -7.48351891       0.00000000
H       1.39034085      10.00658946       0.00000000
C       7.01135873       0.00000000       0.00000000
C       0.00000000       0.68250676       9.18688113
C       0.00000000       0.00000000      -7.01135873
C       0.00000000      -0.68250676      -9.18688113
H       7.48351891       0.00000000      -2.01664439
C       0.00000000       0.68250676      -9.18688113
C      -7.01135873       0.00000000       0.00000000
H       0.00000000      -2.01664439      -7.48351891
H     -10.00658946       0.00000000       1.39034085
H       0.00000000       1.39034085      10.00658946
H       7.48351891       0.00000000       2.01664439
C      -9.18688113       0.00000000      -0.68250676
H      10.00658946       0.00000000       1.39034085
C      -0.68250676      -9.18688113       0.00000000
C       0.00000000      -7.01135873       0.00000000
H       0.00000000       2.01664439      -7.48351891
H       0.00000000       1.39034085     -10.00658946
C       0.00000000       7.01135873       0.00000000
C       0.68250676       9.18688113       0.00000000
H      -1.39034085      10.00658946       0.00000000
C      -0.68250676       9.18688113       0.00000000
H       2.01664439       7.48351891       0.00000000
H       1.39034085     -10.00658946       0.00000000
H      -1.39034085     -10.00658946       0.00000000
C      -9.18688113       0.00000000       0.68250676
C       9.18688113       0.00000000       0.68250676
C       0.00000000       0.00000000       7.01135873
C       0.68250676      -9.18688113       0.00000000
H      -7.48351891       0.00000000       2.01664439
H      -7.48351891       0.00000000      -2.01664439
H      -2.01664439      -7.48351891       0.00000000
H     -10.00658946       0.00000000      -1.39034085
C       9.18688113       0.00000000      -0.68250676
H      -2.01664439       7.48351891       0.00000000
H       0.00000000      -2.01664439       7.48351891
C       0.00000000      -0.68250676       9.18688113
H      10.00658946       0.00000000      -1.39034085
H       0.00000000      -1.39034085      10.00658946

229
[Au55(NHC)6_B]7+ (C2h)
Au 0.0 3.70198704469222 4.091095842157777
Au 2.160610791909765 1.897646236244387 4.049197791436597
Au 0.0 0.0 4.961333898462185
Au -2.160610791909765 1.897646236244387 4.049197791436597
Au -1.897646236244387 4.049197791436597 2.160610791909765
Au 1.897646236244387 4.049197791436597 2.160610791909765
Au 0.0 1.374994215876632 2.427256541980466
Au 4.091095842157777 0.0 3.70198704469222
Au 2.160610791909765 -1.897646236244387 4.049197791436597
Au 0.0 -3.70198704469222 4.091095842157777
Au -2.160610791909765 -1.897646236244387 4.049197791436597
Au -4.091095842157777 0.0 3.70198704469222
Au -4.049197791436597 2.160610791909765 1.897646236244387
Au -3.70198704469222 4.091095842157777 0.0
Au 0.0 4.961333898462185 0.0
Au 3.70198704469222 4.091095842157777 0.0
Au 4.049197791436597 2.160610791909765 1.897646236244387
Au 2.427256541980466 0.0 1.374994215876632
Au 0.0 -1.374994215876632 2.427256541980466
Au -2.427256541980466 0.0 1.374994215876632
Au -1.374994215876632 2.427256541980466 0.0
Au 1.374994215876632 2.427256541980466 0.0
Au 0.0 0.0 0.0
Au 4.961333898462185 0.0 0.0
Au 4.049197791436597 -2.160610791909765 1.897646236244387
Au 1.897646236244387 -4.049197791436597 2.160610791909765
Au -1.897646236244387 -4.049197791436597 2.160610791909765
Au -4.049197791436597 -2.160610791909765 1.897646236244387
Au 0.0 -1.374994215876632 -2.427256541980466
Au -4.091095842157777 0.0 -3.70198704469222
Au -2.160610791909765 1.897646236244387 -4.049197791436597
Au 0.0 3.70198704469222 -4.091095842157777
Au 2.160610791909765 1.897646236244387 -4.049197791436597
Au 4.091095842157777 0.0 -3.70198704469222
Au 4.049197791436597 -2.160610791909765 -1.897646236244387
Au 3.70198704469222 -4.091095842157777 0.0
Au 0.0 -4.961333898462185 0.0
Au -3.70198704469222 -4.091095842157777 0.0
Au -4.049197791436597 -2.160610791909765 -1.897646236244387
Au -2.427256541980466 0.0 -1.374994215876632
Au 0.0 1.374994215876632 -2.427256541980466
Au 2.427256541980466 0.0 -1.374994215876632
Au 1.374994215876632 -2.427256541980466 0.0
Au -1.374994215876632 -2.427256541980466 0.0
Au -4.961333898462185 0.0 0.0
Au -4.049197791436597 2.160610791909765 -1.897646236244387
Au -1.897646236244387 4.049197791436597 -2.160610791909765
Au 1.897646236244387 4.049197791436597 -2.160610791909765
Au 4.049197791436597 2.160610791909765 -1.897646236244387
Au 2.160610791909765 -1.897646236244387 -4.049197791436597
Au 1.897646236244387 -4.049197791436597 -2.160610791909765
Au 0.0 -3.70198704469222 -4.091095842157777
Au -1.897646236244387 -4.049197791436597 -2.160610791909765
Au -2.160610791909765 -1.897646236244387 -4.049197791436597
Au 0.0 0.0 -4.961333898462185
N 0.0 -1.075577376898674 7.875307254229288
N 0.0 1.075577376898674 7.875307254229288
N 0.0 1.075577376898674 -7.875307254229288
N 0.0 -1.075577376898674 -7.875307254229288
N 1.075577376898674 -7.875307254229288 0.0
N 1.075577376898674 7.875307254229288 0.0
N -1.075577376898674 7.875307254229288 0.0
N -1.075577376898674 -7.875307254229288 0.0
N -7.875307254229288 0.0 -1.075577376898674
N -7.875307254229288 0.0 1.075577376898674
N 7.875307254229288 0.0 1.075577376898674
N 7.875307254229288 0.0 -1.075577376898674
C 0.0 -5.028525154080315 6.408443288387121
C 0.0 2.435978215373422 7.410732721313031
C 1.220967979667364 -4.378989602172697 6.680024823106137
C -1.220967979667364 4.378989602172697 6.680024823106137
C 1.221544771922992 -3.073145883873081 7.183586242261749
C 0.0 0.6815513780167717 9.210909623423296
C 0.0 0.0 -7.036833218168803
C 0.0 -0.6815513780167717 -9.210909623423296
C -3.073145883873081 -7.183586242261749 -1.221544771922992
C 0.0 0.6815513780167717 -9.210909623423296
C -7.036833218168803 0.0 0.0
C 0.0 -2.435978215373422 -7.410732721313031
C -1.221544771922992 -3.073145883873081 -7.183586242261749
C -1.221544771922992 3.073145883873081 7.183586242261749
C -1.220967979667364 -4.378989602172697 -6.680024823106137
C -9.210909623423296 0.0 -0.6815513780167717
C 0.0 -5.028525154080315 -6.408443288387121
C -4.378989602172697 -6.680024823106137 1.220967979667364
C 0.0 -7.036833218168803 0.0
C 1.220967979667364 -4.378989602172697 -6.680024823106137
C -3.073145883873081 -7.183586242261749 1.221544771922992
C 0.0 7.036833218168803 0.0
C 0.6815513780167717 9.210909623423296 0.0
C 1.221544771922992 -3.073145883873081 -7.183586242261749
C -0.6815513780167717 9.210909623423296 0.0
C 2.435978215373422 7.410732721313031 0.0
C 3.073145883873081 7.183586242261749 -1.221544771922992
C 4.378989602172697 6.680024823106137 -1.220967979667364
C -9.210909623423296 0.0 0.6815513780167717
C 5.028525154080315 6.408443288387121 0.0
C 4.378989602172697 6.680024823106137 1.220967979667364
C 0.6815513780167717 -9.210909623423296 0.0
C 3.073145883873081 7.183586242261749 1.221544771922992
C -7.410732721313031 0.0 -2.435978215373422
C -7.183586242261749 1.221544771922992 -3.073145883873081
C 1.221544771922992 3.073145883873081 7.183586242261749
C 6.408443288387121 0.0 -5.028525154080315
C -6.680024823106137 1.220967979667364 -4.378989602172697
C -6.680024823106137 1.220967979667364 4.378989602172697
C 0.0 -0.6815513780167717 9.210909623423296
C -6.680024823106137 -1.220967979667364 4.378989602172697
C -6.408443288387121 0.0 5.028525154080315
C 2.435978215373422 -7.410732721313031 0.0
C 7.410732721313031 0.0 -2.435978215373422
C 3.073145883873081 -7.183586242261749 -1.221544771922992
C -5.028525154080315 -6.408443288387121 0.0
C 4.378989602172697 -6.680024823106137 -1.220967979667364
C -2.435978215373422 7.410732721313031 0.0
C -3.073145883873081 7.183586242261749 1.221544771922992
C -4.378989602172697 6.680024823106137 1.220967979667364
C -6.408443288387121 0.0 -5.028525154080315
C -5.028525154080315 6.408443288387121 0.0
C 5.028525154080315 -6.408443288387121 0.0
C -4.378989602172697 6.680024823106137 -1.220967979667364
C 0.0 2.435978215373422 -7.410732721313031
C -3.073145883873081 7.183586242261749 -1.221544771922992
C 1.221544771922992 3.073145883873081 -7.183586242261749
C -7.410732721313031 0.0 2.435978215373422
C 1.220967979667364 4.378989602172697 -6.680024823106137
C 0.0 -2.435978215373422 7.410732721313031
C 0.0 5.028525154080315 -6.408443288387121
C 1.220967979667364 4.378989602172697 6.680024823106137
C 4.378989602172697 -6.680024823106137 1.220967979667364
C -1.220967979667364 4.378989602172697 -6.680024823106137
C -6.680024823106137 -1.220967979667364 -4.378989602172697
C -1.221544771922992 3.073145883873081 -7.183586242261749
C 6.680024823106137 1.220967979667364 -4.378989602172697
C 3.073145883873081 -7.183586242261749 1.221544771922992
C 7.183586242261749 1.221544771922992 -3.073145883873081
C -4.378989602172697 -6.680024823106137 -1.220967979667364
C -0.6815513780167717 -9.210909623423296 0.0
C -7.183586242261749 -1.221544771922992 3.073145883873081
C -1.221544771922992 -3.073145883873081 7.183586242261749
C -1.220967979667364 -4.378989602172697 6.680024823106137
C 7.036833218168803 0.0 0.0
C 9.210909623423296 0.0 0.6815513780167717
C 0.0 0.0 7.036833218168803
C 9.210909623423296 0.0 -0.6815513780167717
C -7.183586242261749 -1.221544771922992 -3.073145883873081
C 7.410732721313031 0.0 2.435978215373422
C 7.183586242261749 -1.221544771922992 3.073145883873081
C 6.680024823106137 -1.220967979667364 4.378989602172697
C 6.408443288387121 0.0 5.028525154080315
C -7.183586242261749 1.221544771922992 3.073145883873081
C 6.680024823106137 1.220967979667364 4.378989602172697
C 7.183586242261749 1.221544771922992 3.073145883873081
C 6.680024823106137 -1.220967979667364 -4.378989602172697
C -2.435978215373422 -7.410732721313031 0.0
C 0.0 5.028525154080315 6.408443288387121
C 7.183586242261749 -1.221544771922992 -3.073145883873081
H -2.555224149302787 7.403724899406797 2.154501939022663
H -2.154501939022663 -2.555224149302787 -7.403724899406797
H 2.555224149302787 7.403724899406797 -2.154501939022663
H -2.555224149302787 -7.403724899406797 2.154501939022663
H -7.403724899406797 -2.154501939022663 -2.555224149302787
H -2.555224149302787 -7.403724899406797 -2.154501939022663
H 7.403724899406797 2.154501939022663 2.555224149302787
H 2.555224149302787 -7.403724899406797 2.154501939022663
H 2.154501939022663 2.555224149302787 7.403724899406797
H 2.154501939022663 -2.555224149302787 7.403724899406797
H -2.555224149302787 7.403724899406797 -2.154501939022663
H -7.403724899406797 2.154501939022663 -2.555224149302787
H 7.403724899406797 -2.154501939022663 -2.555224149302787
H 2.154501939022663 -2.555224149302787 -7.403724899406797
H 2.154501939022663 2.555224149302787 -7.403724899406797
H -2.154501939022663 2.555224149302787 -7.403724899406797
H 2.555224149302787 7.403724899406797 2.154501939022663
H 7.403724899406797 -2.154501939022663 2.555224149302787
H -7.403724899406797 2.154501939022663 2.555224149302787
H -2.154501939022663 -2.555224149302787 7.403724899406797
H 2.555224149302787 -7.403724899406797 -2.154501939022663
H -2.154501939022663 2.555224149302787 7.403724899406797
H -7.403724899406797 -2.154501939022663 2.555224149302787
H 7.403724899406797 2.154501939022663 -2.555224149302787
H -2.163416070075861 -4.899082781460605 -6.514024026616758
H 0.0 -6.068720522029799 -6.081184800877454
H 2.163416070075861 -4.899082781460605 -6.514024026616758
H -6.514024026616758 -2.163416070075861 -4.899082781460605
H 0.0 1.395152848087593 -10.02792518489474
H 0.0 -1.395152848087593 -10.02792518489474
H -6.081184800877454 0.0 -6.068720522029799
H -6.514024026616758 2.163416070075861 -4.899082781460605
H -4.899082781460605 6.514024026616758 2.163416070075861
H -6.068720522029799 6.081184800877454 0.0
H -4.899082781460605 6.514024026616758 -2.163416070075861
H -2.163416070075861 4.899082781460605 6.514024026616758
H 0.0 6.068720522029799 6.081184800877454
H 2.163416070075861 4.899082781460605 6.514024026616758
H 0.0 1.395152848087593 10.02792518489474
H 0.0 -1.395152848087593 10.02792518489474
H 6.514024026616758 2.163416070075861 4.899082781460605
H 6.081184800877454 0.0 6.068720522029799
H 6.514024026616758 -2.163416070075861 4.899082781460605
H -2.163416070075861 -4.899082781460605 6.514024026616758
H 0.0 -6.068720522029799 6.081184800877454
H 2.163416070075861 -4.899082781460605 6.514024026616758
H -4.899082781460605 -6.514024026616758 2.163416070075861
H -6.068720522029799 -6.081184800877454 0.0
H -4.899082781460605 -6.514024026616758 -2.163416070075861
H 4.899082781460605 -6.514024026616758 -2.163416070075861
H 6.068720522029799 -6.081184800877454 0.0
H 4.899082781460605 -6.514024026616758 2.163416070075861
H 10.02792518489474 0.0 -1.395152848087593
H 10.02792518489474 0.0 1.395152848087593
H -10.02792518489474 0.0 -1.395152848087593
H -10.02792518489474 0.0 1.395152848087593
H 4.899082781460605 6.514024026616758 -2.163416070075861
H 6.068720522029799 6.081184800877454 0.0
H 4.899082781460605 6.514024026616758 2.163416070075861
H 6.514024026616758 2.163416070075861 -4.899082781460605
H 6.081184800877454 0.0 -6.068720522029799
H 6.514024026616758 -2.163416070075861 -4.899082781460605
H 1.395152848087593 -10.02792518489474 0.0
H -1.395152848087593 -10.02792518489474 0.0
H -6.514024026616758 -2.163416070075861 4.899082781460605
H -6.081184800877454 0.0 6.068720522029799
H -6.514024026616758 2.163416070075861 4.899082781460605
H 2.163416070075861 4.899082781460605 -6.514024026616758
H 0.0 6.068720522029799 -6.081184800877454
H -2.163416070075861 4.899082781460605 -6.514024026616758
H 1.395152848087593 10.02792518489474 0.0
H -1.395152848087593 10.02792518489474 0.0

229
[Au55(NHC)6_B]- (C2h)
Au       0.00000000       3.57647365       4.00792006
Au       2.13100141       1.83200353       4.15077816
Au       0.00000000       0.00000000       4.92816103
Au      -2.13100141       1.83200353       4.15077816
Au      -1.83200353       4.15077816       2.13100141
Au       1.83200353       4.15077816       2.13100141
Au       0.00000000       1.38374643       2.36796105
Au       4.00792006       0.00000000       3.57647365
Au       2.13100141      -1.83200353       4.15077816
Au       0.00000000      -3.57647365       4.00792006
Au      -2.13100141      -1.83200353       4.15077816
Au      -4.00792006       0.00000000       3.57647365
Au      -4.15077816       2.13100141       1.83200353
Au      -3.57647365       4.00792006       0.00000000
Au       0.00000000       4.92816103       0.00000000
Au       3.57647365       4.00792006       0.00000000
Au       4.15077816       2.13100141       1.83200353
Au       2.36796105       0.00000000       1.38374643
Au       0.00000000      -1.38374643       2.36796105
Au      -2.36796105       0.00000000       1.38374643
Au      -1.38374643       2.36796105       0.00000000
Au       1.38374643       2.36796105       0.00000000
Au       0.00000000       0.00000000       0.00000000
Au       4.92816103       0.00000000       0.00000000
Au       4.15077816      -2.13100141       1.83200353
Au       1.83200353      -4.15077816       2.13100141
Au      -1.83200353      -4.15077816       2.13100141
Au      -4.15077816      -2.13100141       1.83200353
Au       0.00000000      -1.38374643      -2.36796105
Au      -4.00792006       0.00000000      -3.57647365
Au      -2.13100141       1.83200353      -4.15077816
Au       0.00000000       3.57647365      -4.00792006
Au       2.13100141       1.83200353      -4.15077816
Au       4.00792006       0.00000000      -3.57647365
Au       4.15077816      -2.13100141      -1.83200353
Au       3.57647365      -4.00792006       0.00000000
Au       0.00000000      -4.92816103       0.00000000
Au      -3.57647365      -4.00792006       0.00000000
Au      -4.15077816      -2.13100141      -1.83200353
Au      -2.36796105       0.00000000      -1.38374643
Au       0.00000000       1.38374643      -2.36796105
Au       2.36796105       0.00000000      -1.38374643
Au       1.38374643      -2.36796105       0.00000000
Au      -1.38374643      -2.36796105       0.00000000
Au      -4.92816103       0.00000000       0.00000000
Au      -4.15077816       2.13100141      -1.83200353
Au      -1.83200353       4.15077816      -2.13100141
Au       1.83200353       4.15077816      -2.13100141
Au       4.15077816       2.13100141      -1.83200353
Au       2.13100141      -1.83200353      -4.15077816
Au       1.83200353      -4.15077816      -2.13100141
Au       0.00000000      -3.57647365      -4.00792006
Au      -1.83200353      -4.15077816      -2.13100141
Au      -2.13100141      -1.83200353      -4.15077816
Au       0.00000000       0.00000000      -4.92816103
N       0.00000000      -1.07360901       7.86799156
N       0.00000000       1.07360901       7.86799156
N       0.00000000       1.07360901      -7.86799156
N       0.00000000      -1.07360901      -7.86799156
N       1.07360901      -7.86799156       0.00000000
N       1.07360901       7.86799156       0.00000000
N      -1.07360901       7.86799156       0.00000000
N      -1.07360901      -7.86799156       0.00000000
N      -7.86799156       0.00000000      -1.07360901
N      -7.86799156       0.00000000       1.07360901
N       7.86799156       0.00000000       1.07360901
N       7.86799156       0.00000000      -1.07360901
C       0.00000000      -5.11300165       6.68764358
C       0.00000000       2.45195917       7.46562963
C       1.21464026      -4.44341623       6.88052390
C      -1.21464026       4.44341623       6.88052390
C       1.21803592      -3.10147937       7.26820279
C       0.00000000       0.68024646       9.20349384
C       0.00000000       0.00000000      -7.01397657
C       0.00000000      -0.68024646      -9.20349384
C      -3.10147937      -7.26820279      -1.21803592
C       0.00000000       0.68024646      -9.20349384
C      -7.01397657       0.00000000       0.00000000
C       0.00000000      -2.45195917      -7.46562963
C      -1.21803592      -3.10147937      -7.26820279
C      -1.21803592       3.10147937       7.26820279
C      -1.21464026      -4.44341623      -6.88052390
C      -9.20349384       0.00000000      -0.68024646
C       0.00000000      -5.11300165      -6.68764358
C      -4.44341623      -6.88052390       1.21464026
C       0.00000000      -7.01397657       0.00000000
C       1.21464026      -4.44341623      -6.88052390
C      -3.10147937      -7.26820279       1.21803592
C       0.00000000       7.01397657       0.00000000
C       0.68024646       9.20349384       0.00000000
C       1.21803592      -3.10147937      -7.26820279
C      -0.68024646       9.20349384       0.00000000
C       2.45195917       7.46562963       0.00000000
C       3.10147937       7.26820279      -1.21803592
C       4.44341623       6.88052390      -1.21464026
C      -9.20349384       0.00000000       0.68024646
C       5.11300165       6.68764358       0.00000000
C       4.44341623       6.88052390       1.21464026
C       0.68024646      -9.20349384       0.00000000
C       3.10147937       7.26820279       1.21803592
C      -7.46562963       0.00000000      -2.45195917
C      -7.26820279       1.21803592      -3.10147937
C       1.21803592       3.10147937       7.26820279
C       6.68764358       0.00000000      -5.11300165
C      -6.88052390       1.21464026      -4.44341623
C      -6.88052390       1.21464026       4.44341623
C       0.00000000      -0.68024646       9.20349384
C      -6.88052390      -1.21464026       4.44341623
C      -6.68764358       0.00000000       5.11300165
C       2.45195917      -7.46562963       0.00000000
C       7.46562963       0.00000000      -2.45195917
C       3.10147937      -7.26820279      -1.21803592
C      -5.11300165      -6.68764358       0.00000000
C       4.44341623      -6.88052390      -1.21464026
C      -2.45195917       7.46562963       0.00000000
C      -3.10147937       7.26820279       1.21803592
C      -4.44341623       6.88052390       1.21464026
C      -6.68764358       0.00000000      -5.11300165
C      -5.11300165       6.68764358       0.00000000
C       5.11300165      -6.68764358       0.00000000
C      -4.44341623       6.88052390      -1.21464026
C       0.00000000       2.45195917      -7.46562963
C      -3.10147937       7.26820279      -1.21803592
C       1.21803592       3.10147937      -7.26820279
C      -7.46562963       0.00000000       2.45195917
C       1.21464026       4.44341623      -6.88052390
C       0.00000000      -2.45195917       7.46562963
C       0.00000000       5.11300165      -6.68764358
C       1.21464026       4.44341623       6.88052390
C       4.44341623      -6.88052390       1.21464026
C      -1.21464026       4.44341623      -6.88052390
C      -6.88052390      -1.21464026      -4.44341623
C      -1.21803592       3.10147937      -7.26820279
C       6.88052390       1.21464026      -4.44341623
C       3.10147937      -7.26820279       1.21803592
C       7.26820279       1.21803592      -3.10147937
C      -4.44341623      -6.88052390      -1.21464026
C      -0.68024646      -9.20349384       0.00000000
C      -7.26820279      -1.21803592       3.10147937
C      -1.21803592      -3.10147937       7.26820279
C      -1.21464026      -4.44341623       6.88052390
C       7.01397657       0.00000000       0.00000000
C       9.20349384       0.00000000       0.68024646
C       0.00000000       0.00000000       7.01397657
C       9.20349384       0.00000000      -0.68024646
C      -7.26820279      -1.21803592      -3.10147937
C       7.46562963       0.00000000       2.45195917
C       7.26820279      -1.21803592       3.10147937
C       6.88052390      -1.21464026       4.44341623
C       6.68764358       0.00000000       5.11300165
C      -7.26820279       1.21803592       3.10147937
C       6.88052390       1.21464026       4.44341623
C       7.26820279       1.21803592       3.10147937
C       6.88052390      -1.21464026      -4.44341623
C      -2.45195917      -7.46562963       0.00000000
C       0.00000000       5.11300165       6.68764358
C       7.26820279      -1.21803592      -3.10147937
H      -2.54129527       7.36289523       2.14701706
H      -2.14701706      -2.54129527      -7.36289523
H       2.54129527       7.36289523      -2.14701706
H      -2.54129527      -7.36289523       2.14701706
H      -7.36289523      -2.14701706      -2.54129527
H      -2.54129527      -7.36289523      -2.14701706
H       7.36289523       2.14701706       2.54129527
H       2.54129527      -7.36289523       2.14701706
H       2.14701706       2.54129527       7.36289523
H       2.14701706      -2.54129527       7.36289523
H      -2.54129527       7.36289523      -2.14701706
H      -7.36289523       2.14701706      -2.54129527
H       7.36289523      -2.14701706      -2.54129527
H       2.14701706      -2.54129527      -7.36289523
H       2.14701706       2.54129527      -7.36289523
H      -2.14701706       2.54129527      -7.36289523
H       2.54129527       7.36289523       2.14701706
H       7.36289523      -2.14701706       2.54129527
H      -7.36289523       2.14701706       2.54129527
H      -2.14701706      -2.54129527       7.36289523
H       2.54129527      -7.36289523      -2.14701706
H      -2.14701706       2.54129527       7.36289523
H      -7.36289523      -2.14701706       2.54129527
H       7.36289523       2.14701706      -2.54129527
H      -2.15738955      -4.94674212      -6.67184667
H       0.00000000      -6.14869475      -6.34905037
H       2.15738955      -4.94674212      -6.67184667
H      -6.67184667      -2.15738955      -4.94674212
H       0.00000000       1.40177235     -10.01074360
H       0.00000000      -1.40177235     -10.01074360
H      -6.34905037       0.00000000      -6.14869475
H      -6.67184667       2.15738955      -4.94674212
H      -4.94674212       6.67184667       2.15738955
H      -6.14869475       6.34905037       0.00000000
H      -4.94674212       6.67184667      -2.15738955
H      -2.15738955       4.94674212       6.67184667
H       0.00000000       6.14869475       6.34905037
H       2.15738955       4.94674212       6.67184667
H       0.00000000       1.40177235      10.01074360
H       0.00000000      -1.40177235      10.01074360
H       6.67184667       2.15738955       4.94674212
H       6.34905037       0.00000000       6.14869475
H       6.67184667      -2.15738955       4.94674212
H      -2.15738955      -4.94674212       6.67184667
H       0.00000000      -6.14869475       6.34905037
H       2.15738955      -4.94674212       6.67184667
H      -4.94674212      -6.67184667       2.15738955
H      -6.14869475      -6.34905037       0.00000000
H      -4.94674212      -6.67184667      -2.15738955
H       4.94674212      -6.67184667      -2.15738955
H       6.14869475      -6.34905037       0.00000000
H       4.94674212      -6.67184667       2.15738955
H      10.01074360       0.00000000      -1.40177235
H      10.01074360       0.00000000       1.40177235
H     -10.01074360       0.00000000      -1.40177235
H     -10.01074360       0.00000000       1.40177235
H       4.94674212       6.67184667      -2.15738955
H       6.14869475       6.34905037       0.00000000
H       4.94674212       6.67184667       2.15738955
H       6.67184667       2.15738955      -4.94674212
H       6.34905037       0.00000000      -6.14869475
H       6.67184667      -2.15738955      -4.94674212
H       1.40177235     -10.01074360       0.00000000
H      -1.40177235     -10.01074360       0.00000000
H      -6.67184667      -2.15738955       4.94674212
H      -6.34905037       0.00000000       6.14869475
H      -6.67184667       2.15738955       4.94674212
H       2.15738955       4.94674212      -6.67184667
H       0.00000000       6.14869475      -6.34905037
H      -2.15738955       4.94674212      -6.67184667
H       1.40177235      10.01074360       0.00000000
H      -1.40177235      10.01074360       0.00000000





