56 
# 3NiP1 (B3LYP) 
Ni -1.3851990 -0.8324310 -0.1842960
O  -1.9118990  0.9407540  0.0225370
O  -3.6161900  2.3592730  0.2295140
C  -3.2142560 -1.0778950 -0.7819710
H  -3.0425400 -0.9129100 -1.8518990
H  -3.6022550 -2.0837180 -0.6349150
C  -4.0674970  0.0090720 -0.1680470
H  -4.9459930  0.2726170 -0.7609500
H  -4.4381280 -0.2949300  0.8149360
C  -3.1966210  1.2372500  0.0437030
C  -1.0386460 -2.8801900 -0.3160540
H   0.0068470 -3.0899060 -0.4514520
H  -1.6978350 -3.2626130 -1.0829900
C  -1.5239340 -2.5253400  0.9216640
H  -2.5637710 -2.6452750  1.1862670
H  -0.8512470 -2.3861730  1.7572150
P   0.9465610  0.0788630 -0.0262880
C   1.3217700  1.3492890 -1.4157830
C   2.3498720 -1.2360110 -0.0980240
C   1.0486010  0.9879140  1.6672570
C   2.4639810  1.2188910  2.2123740
H   3.0836360  1.7934070  1.5286820
H   2.3825450  1.7920590  3.1389990
H   2.9830520  0.2954010  2.4543660
C   0.2524740  0.1427140  2.6791040
H   0.2874380  0.6389170  3.6514840
H  -0.7915650  0.0686760  2.3815530
H   0.6507750 -0.8594780  2.8101640
C   0.3398710  2.3535600  1.6092280
H  -0.6681240  2.2715310  1.2166230
H   0.2796780  2.7346720  2.6313840
H   0.8904940  3.0877110  1.0289830
C   2.1409990 -2.1259280 -1.3527240
H   1.1234280 -2.1112950 -1.7294910
H   2.7892970 -1.8195750 -2.1675820
H   2.3939400 -3.1600780 -1.1131950
C   2.2230270 -2.1367030  1.1440080
H   2.4664800 -1.6132480  2.0633700
H   1.2298370 -2.5643290  1.2508010
H   2.9272670 -2.9651570  1.0450550
C   3.7968320 -0.7215160 -0.1520740
H   3.9968370 -0.1635910 -1.0622090
H   4.0639610 -0.1011460  0.6963820
H   4.4675450 -1.5850820 -0.1529790
C   2.4989620  2.2903060 -1.1153840
H   3.4226670  1.7633590 -0.8982370
H   2.6747490  2.9111690 -1.9973880
H   2.2898150  2.9619340 -0.2890290
C   0.0761620  2.2048660 -1.7046150
H   0.3388180  2.9158080 -2.4918380
H  -0.7518680  1.5965100 -2.0567950
H  -0.2820160  2.7610140 -0.8486380
C   1.6279170  0.6036460 -2.7246730
H   1.6357390  1.3348630 -3.5351490
H   2.5986450  0.1183600 -2.7189610
H   0.8666320 -0.1381350 -2.9622830
