Alanine I.  Optimized molecular structures.
	C  C,1,B1  C,2,B2,1,A1  N,2,B3,1,A2,3,D1,0  O,1,B4,2,A3,4,D2,0  O,1,B5,2,A4,4,D3,0  H,2,B6,1,A5,3,D4,0  H,5,B7,1,A6,6,D5,0  H,4,B8,2,A7,1,D6,0  H,4,B9,2,A8,1,D7,0  H,3,B10,2,A9,1,D8,0  H,3,B11,2,A10,1,D9,0  H,3,B12,2,A11,1,D10,0
	MP2/6-311++G(d,p)	B3LYP/cc-pVTZ
	B1=1.5231426  B2=1.53187911  B3=1.45367765  B4=1.35737278  B5=1.2112521  B6=1.09488174  B7=0.96871597  B8=1.01686171  B9=1.01616347  B10=1.09226474  B11=1.09192297  B12=1.09550319  A1=108.37231433  A2=113.67294396  A3=111.40969745  A4=125.44049415  A5=107.44510234  A6=106.11253189  A7=109.19557391  A8=110.25121267  A9=111.12795438  A10=109.03303579  A11=109.93618925  D1=-122.15452337  D2=161.55730101  D3=-20.11280991  D4=117.53744279  D5=-1.44747323  D6=58.04801705  D7=-57.98891246  D8=58.47704091  D9=179.29692971  D10=-61.87487874	B1=1.52769572  B2=1.53402419  B3=1.45389045  B4=1.35443431  B5=1.20407843  B6=1.09188725  B7=0.96891161  B8=1.01460858  B9=1.01337053  B10=1.08869035  B11=1.08827928  B12=1.09173468  A1=109.26206677  A2=113.42635659  A3=111.9925224  A4=125.41599621  A5=107.03151143  A6=107.01595422  A7=109.4362539  A8=110.30209507  A9=111.34596094  A10=109.10637652  A11=110.36751904  D1=-123.38959812  D2=162.06372332  D3=-18.77367488  D4=117.0898026  D5=-1.10156608  D6=54.19036549  D7=-61.68509791  D8=57.21597345  D9=177.95198031  D10=-63.25109815
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	Alanine IIa.  Optimized molecular structures.
	C  C,1,B1  C,2,B2,1,A1  N,2,B3,1,A2,3,D1,0  O,1,B4,2,A3,4,D2,0  O,1,B5,5,A4,2,D3,0  H,2,B6,1,A5,6,D4,0  H,5,B7,1,A6,6,D5,0  H,4,B8,2,A7,1,D6,0  H,4,B9,2,A8,1,D7,0  H,3,B10,2,A9,1,D8,0  H,3,B11,2,A10,1,D9,0  H,3,B12,2,A11,1,D10,0
	MP2/6-311++G(d,p)	B3LYP/cc-pVTZ
	B1=1.53534691  B2=1.52860947  B3=1.47011208  B4=1.34355841  B5=1.20823755  B6=1.09540743  B7=0.98094005  B8=1.01586389  B9=1.01481431  B10=1.09159624  B11=1.09449603  B12=1.09487389  A1=108.10983912  A2=109.36907195  A3=113.9706091  A4=123.43066889  A5=106.67778034  A6=104.02017611  A7=111.47131211  A8=111.12508711  A9=110.04874133  A10=110.3241136  A11=110.15031291  D1=-119.93570361  D2=-18.1197272  D3=177.32760867  D4=41.92129333  D5=-177.65585953  D6=-91.74502689  D7=148.66762513  D8=55.48462361  D9=175.5049801  D10=-64.38288007	B1=1.53990339  B2=1.52863834  B3=1.47236702  B4=1.33970624  B5=1.20111018  B6=1.0923415  B7=0.98235522  B8=1.01178875  B9=1.01111242  B10=1.08758163  B11=1.09106596  B12=1.09153855  A1=108.9945533  A2=109.74722268  A3=114.07584747  A4=123.22663621  A5=106.01251028  A6=105.03683614  A7=111.87882377  A8=111.77548548  A9=110.06208762  A10=110.51383108  A11=110.61345373  D1=-121.63929625  D2=-13.96292824  D3=178.6501438  D4=45.90643178  D5=-178.5630903  D6=-93.89603973  D7=145.23175717  D8=54.01986762  D9=173.98300861  D10=-65.74946511
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			Last modified: 4 April 2015