13
gly-w1 PW91/6-311++** electronic energy global minimum
O         -0.66732        1.22839        0.00479
O         -0.22912       -0.99924       -0.00077
N          2.59431       -0.50705        0.00296
C          1.62561        0.57354        0.00560
C          0.15425        0.16930        0.00255
H          1.78834        1.22558       -0.86723
H          1.78679        1.22068        0.88253
H          2.45718       -1.10020       -0.81738
H          2.44855       -1.11252        0.81274
H         -1.61188        0.88514       -0.00193
H         -2.13870       -0.96576       -0.03348
O         -2.86432       -0.29898       -0.08828
H         -3.48354       -0.50190        0.62919
16
gly-w2 PW91/6-311++** electronic energy global minimum
O         -0.01130       -1.41712       -0.01445
O         -0.20332        0.85035       -0.01306
N         -3.04906        0.66881        0.01829
C         -2.20637       -0.51310        0.00044
C         -0.69554       -0.28092       -0.00927
H         -2.44744       -1.13164       -0.87867
H         -2.43429       -1.14888        0.87065
H         -2.84622        1.25604       -0.79269
H         -2.83324        1.24092        0.83674
H          1.00082       -1.26519       -0.02993
H          2.74129       -0.09917       -0.02871
O          2.58754       -1.08777       -0.08472
H          3.10383       -1.48839        0.63075
H          2.66181        2.16045       -0.61194
O          2.42359        1.54468        0.09682
H          1.43628        1.43719        0.05207
19
gly-w3 PW91/6-311++** electronic energy global minimum
O         -0.68498       -1.54444       -0.07193
O         -0.64403        0.72447        0.07466
N         -3.49363        0.83600       -0.00257
C         -2.77389       -0.42440       -0.04153
C         -1.24624       -0.34803       -0.00694
H         -3.05325       -0.98686       -0.94625
H         -3.08824       -1.06033        0.80140
H         -3.21881        1.42129       -0.79354
H         -3.23637        1.36081        0.83531
H          0.33935       -1.52617       -0.02911
H          2.55796       -1.07827        0.00584
O          1.88796       -1.82921        0.03506
H          2.16819       -2.41308        0.75527
H          1.61674        2.77680        0.64804
O          1.69559        2.10240       -0.04247
H          0.84763        1.58825       -0.01250
H          4.11855        0.31928       -0.80366
O          3.56725        0.21839       -0.01338
H          2.95011        1.00806       -0.00746
22
gly-w4 PW91/6-311++** electronic energy global minimum
O          0.18695       -1.80143        0.76111
O          0.83095       -0.77021       -1.15259
N          2.87200        0.53616        0.11896
C          2.19890       -0.55798        0.83183
C          0.99779       -1.05098        0.03299
H          1.84008       -0.19611        1.80516
H          2.84243       -1.43514        1.03378
H          3.17514        0.21024       -0.80266
H          3.70410        0.83661        0.62916
H         -0.68394       -1.97749        0.22392
H         -1.82743        3.22251        0.42054
O         -1.47769        2.33918        0.61002
H         -0.60636        2.29024        0.10978
H         -2.49989       -1.15314       -0.25759
O         -2.03796       -2.01268       -0.50307
H         -1.85172       -1.94040       -1.45282
H          1.57221        1.76503       -0.37997
O          0.76488        2.14519       -0.83076
H          0.55440        1.42827       -1.45689
H         -3.70754        0.24148        1.01434
O         -3.17386        0.29368        0.20768
H         -2.54178        1.05868        0.35256
25
gly-w5 PW91/6-311++** electronic energy global minimum
O         -0.26247       -2.04911        0.63157
O         -0.75862       -0.69400       -1.11802
N         -3.18226       -0.04363       -0.07343
C         -2.46097       -1.17889        0.51841
C         -1.06083       -1.27504       -0.07383
H         -2.94732       -2.15646        0.34273
H         -2.37680       -1.05769        1.60768
H         -4.19105       -0.15472        0.03891
H         -2.97797       -0.02072       -1.07844
H          0.68766       -2.09396        0.19592
H          4.03093       -0.33383        1.36518
O          3.66757       -0.26149        0.47056
H          3.27396        0.66479        0.40208
H         -2.07788        2.62516        1.48898
O         -2.09363        2.44363        0.53783
H         -2.55880        1.56017        0.42311
H          2.07199       -2.10394       -1.32261
O          2.08140       -2.19208       -0.35686
H          2.69561       -1.46048       -0.02419
H          3.08913        2.79026       -0.25419
O          2.58920        2.14315        0.26500
H          1.66991        2.11578       -0.15543
H         -0.56495        2.29010       -0.35029
O          0.22334        2.01760       -0.88901
H          0.00784        1.10299       -1.16138
