NIO  
CRYSTAL
0 1 1
225
4.164
2
28   0.  0.  0.
8   .5 .5 .5
END
28 7
0  0  8  2.0  1.0
       367916        0.000227
       52493.9       0.001929
       11175.8       0.0111
       2925.4        0.05
       882.875       0.1703
       305.538       0.369
       119.551       0.4035
       49.9247       0.1426
0  1  6  8.0  1.0
       924.525      -0.0052    0.0086
       223.044      -0.0679    0.0609
       74.4211      -0.1319    0.2135
       29.6211       0.2576    0.3944
       12.4721       0.6357    0.3973
       4.2461        0.2838    0.2586
0  1  4  8.0  1.0
       56.6581       0.0124   -0.018
       21.2063      -0.2218   -0.08
       8.4914       -0.8713    0.2089
       3.6152        1.0285    1.255
0  1  1  0.0  1.0
       1.5145        1.0       1.0
0  1  1  0.0  1.0
       0.6144        1.0       1.0
0  3  4  8.0  1.0031
       40.8266       0.0405
       11.3422       0.2022
       3.8323        0.4338
       1.322         0.4897
0  3  1  0.0 1.0
       0.411         1.000
8 4
 0 0 8 2. 1.
       8020.         0.00108
       1338.         0.00804
       255.4         0.05324
       69.22         0.1681
       23.90         0.3581
       9.264         0.3855
       3.851         0.1468
       1.212         0.0728
 0 1 4 8. 1.
       49.43        -0.00883    0.00958
       10.47        -0.0915     0.0696
       3.235        -0.0402     0.2065
       1.217         0.379      0.347
 0 1 1 0. 1.
       0.4764        1.         1.  
 0 1 1 0. 1.
       0.1802        1.         1.  
99 0
ENDBS
UHF
TOLINTEG
7 7 7 7 14
SHRINK
8 8
TOLDEE
7
LEVSHIFT
3 1
SPINLOCK
2 15
MAXCYCLE
90
FMIXING
30
END