16
E =   298.000000000000
C        2.1581764003     0.2399935579     0.1786705441  0.00    0.0000000    0.0000000    0.0000000
O        1.1947018646     0.9590682153     0.0997912166  0.00    0.0000000    0.0000000    0.0000000
O        2.0791940560    -1.0714297790    -0.1066979823  0.00    0.0000000    0.0000000    0.0000000
C        3.5405023461     0.6307580215     0.5829610073  0.00    0.0000000    0.0000000    0.0000000
H        3.8869040928     1.4097339759    -0.0937081802  0.00    0.0000000    0.0000000    0.0000000
H        3.4965222485     1.0465886711     1.5879492116  0.00    0.0000000    0.0000000    0.0000000
H        4.2182097900    -0.2164338894     0.5581019707  0.00    0.0000000    0.0000000    0.0000000
O        0.7801310466    -1.4590281961    -0.4889104164  0.00    0.0000000    0.0000000    0.0000000
H        0.2780640957    -0.6210141475    -0.4271239514  0.00    0.0000000    0.0000000    0.0000000
C       -1.9846277214     0.6441460633    -0.0265723611  0.00    0.0000000    0.0000000    0.0000000
C       -1.7250311283     0.8180192563    -1.3179459810  0.00    0.0000000    0.0000000    0.0000000
H       -0.8138677327     1.3140207857    -1.6226484958  0.00    0.0000000    0.0000000    0.0000000
H       -2.4049599611     0.4763769916    -2.0858135549  0.00    0.0000000    0.0000000    0.0000000
H       -1.3070960862     0.9864342739     0.7445874913  0.00    0.0000000    0.0000000    0.0000000
C       -3.1822952794    -0.0035786658     0.4233515520  0.00    0.0000000    0.0000000    0.0000000
N       -4.1367411206    -0.5187730133     0.7994882270  0.00    0.0000000    0.0000000    0.0000000
16
E =   297.000000000000
C        2.1578022186     0.2397746197     0.1786073010  0.00    0.0000000    0.0000000    0.0000000
O        1.1961454619     0.9608568850     0.0961079489  0.00    0.0000000    0.0000000    0.0000000
O        2.0763012963    -1.0722320378    -0.1033588000  0.00    0.0000000    0.0000000    0.0000000
C        3.5405926755     0.6286431506     0.5831444286  0.00    0.0000000    0.0000000    0.0000000
H        3.8947896125     1.3941126279    -0.1047050425  0.00    0.0000000    0.0000000    0.0000000
H        3.4949009105     1.0612391389     1.5807385366  0.00    0.0000000    0.0000000    0.0000000
H        4.2132869416    -0.2226924929     0.5745514478  0.00    0.0000000    0.0000000    0.0000000
O        0.7772258445    -1.4577426349    -0.4875917238  0.00    0.0000000    0.0000000    0.0000000
H        0.2769793476    -0.6184069068    -0.4290152055  0.00    0.0000000    0.0000000    0.0000000
C       -1.9842151088     0.6458608290    -0.0267498064  0.00    0.0000000    0.0000000    0.0000000
C       -1.7262783343     0.8228853378    -1.3180086792  0.00    0.0000000    0.0000000    0.0000000
H       -0.8165208520     1.3215310724    -1.6225926296  0.00    0.0000000    0.0000000    0.0000000
H       -2.4061786482     0.4812161627    -2.0858949413  0.00    0.0000000    0.0000000    0.0000000
H       -1.3067250205     0.9881785951     0.7444271003  0.00    0.0000000    0.0000000    0.0000000
C       -3.1798603312    -0.0056380900     0.4230326769  0.00    0.0000000    0.0000000    0.0000000
N       -4.1326627139    -0.5239256692     0.7990272567  0.00    0.0000000    0.0000000    0.0000000
16
E =   296.000000000000
C        2.1573241495     0.2395592457     0.1786764885  0.00    0.0000000    0.0000000    0.0000000
O        1.1977171477     0.9629882450     0.0919818630  0.00    0.0000000    0.0000000    0.0000000
O        2.0730427667    -1.0731128302    -0.0996387089  0.00    0.0000000    0.0000000    0.0000000
C        3.5406270599     0.6261128049     0.5836751330  0.00    0.0000000    0.0000000    0.0000000
H        3.9047020957     1.3747076147    -0.1178807668  0.00    0.0000000    0.0000000    0.0000000
H        3.4926640626     1.0793645761     1.5719351348  0.00    0.0000000    0.0000000    0.0000000
H        4.2070364048    -0.2302915440     0.5952731211  0.00    0.0000000    0.0000000    0.0000000
O        0.7740501244    -1.4561278820    -0.4865819232  0.00    0.0000000    0.0000000    0.0000000
H        0.2758037951    -0.6153016970    -0.4314462303  0.00    0.0000000    0.0000000    0.0000000
C       -1.9836036832     0.6477843479    -0.0270522938  0.00    0.0000000    0.0000000    0.0000000
C       -1.7277587312     0.8280609932    -1.3182217345  0.00    0.0000000    0.0000000    0.0000000
H       -0.8195233275     1.3296023115    -1.6228753871  0.00    0.0000000    0.0000000    0.0000000
H       -2.4078809349     0.4861128133    -2.0859462086  0.00    0.0000000    0.0000000    0.0000000
H       -1.3059013853     0.9903350929     0.7439788209  0.00    0.0000000    0.0000000    0.0000000
C       -3.1770798937    -0.0078676850     0.4228025572  0.00    0.0000000    0.0000000    0.0000000
N       -4.1281056493    -0.5296927426     0.7987842696  0.00    0.0000000    0.0000000    0.0000000
16
E =   295.000000000000
C        2.1566265182     0.2392749000     0.1783586286  0.00    0.0000000    0.0000000    0.0000000
O        1.2003926008     0.9665412192     0.0868913459  0.00    0.0000000    0.0000000    0.0000000
O        2.0670646000    -1.0741678935    -0.0946217141  0.00    0.0000000    0.0000000    0.0000000
C        3.5410533203     0.6215128571     0.5836186456  0.00    0.0000000    0.0000000    0.0000000
H        3.9123347972     1.3594295900    -0.1256346019  0.00    0.0000000    0.0000000    0.0000000
H        3.4928254092     1.0867157800     1.5663036120  0.00    0.0000000    0.0000000    0.0000000
H        4.2019747953    -0.2389860701     0.6070855395  0.00    0.0000000    0.0000000    0.0000000
O        0.7671966540    -1.4530018787    -0.4827345758  0.00    0.0000000    0.0000000    0.0000000
H        0.2726079576    -0.6097241541    -0.4323527238  0.00    0.0000000    0.0000000    0.0000000
C       -1.9832898311     0.6524380500    -0.0284281869  0.00    0.0000000    0.0000000    0.0000000
C       -1.7293315137     0.8348314119    -1.3197374659  0.00    0.0000000    0.0000000    0.0000000
H       -0.8244333858     1.3419787205    -1.6248743533  0.00    0.0000000    0.0000000    0.0000000
H       -2.4076788133     0.4889731698    -2.0871359718  0.00    0.0000000    0.0000000    0.0000000
H       -1.3073556360     0.9987844262     0.7423286000  0.00    0.0000000    0.0000000    0.0000000
C       -3.1720292821    -0.0112020632     0.4220291447  0.00    0.0000000    0.0000000    0.0000000
N       -4.1190464381    -0.5397751756     0.7984639507  0.00    0.0000000    0.0000000    0.0000000
16
E =   294.000000000000
C        2.1554983324     0.2390104660     0.1782576208  0.00    0.0000000    0.0000000    0.0000000
O        1.2030410124     0.9704806696     0.0812350466  0.00    0.0000000    0.0000000    0.0000000
O        2.0602322821    -1.0752104289    -0.0890718986  0.00    0.0000000    0.0000000    0.0000000
C        3.5410890071     0.6164071970     0.5841970419  0.00    0.0000000    0.0000000    0.0000000
H        3.9215116826     1.3398676307    -0.1349219253  0.00    0.0000000    0.0000000    0.0000000
H        3.4924515301     1.0973858164     1.5590242629  0.00    0.0000000    0.0000000    0.0000000
H        4.1949654608    -0.2487314373     0.6236397254  0.00    0.0000000    0.0000000    0.0000000
O        0.7596306612    -1.4493650976    -0.4792657343  0.00    0.0000000    0.0000000    0.0000000
H        0.2691050947    -0.6034194861    -0.4342962477  0.00    0.0000000    0.0000000    0.0000000
C       -1.9821203702     0.6569236956    -0.0302429079  0.00    0.0000000    0.0000000    0.0000000
C       -1.7312568325     0.8421533700    -1.3217384140  0.00    0.0000000    0.0000000    0.0000000
H       -0.8298988241     1.3551052068    -1.6277721614  0.00    0.0000000    0.0000000    0.0000000
H       -2.4086441527     0.4927166103    -2.0884472972  0.00    0.0000000    0.0000000    0.0000000
H       -1.3071061321     1.0067173371     0.7398317614  0.00    0.0000000    0.0000000    0.0000000
C       -3.1658589390    -0.0150008585     0.4213618507  0.00    0.0000000    0.0000000    0.0000000
N       -4.1087631899    -0.5503984667     0.7986813328  0.00    0.0000000    0.0000000    0.0000000
16
E =   293.000000000000
C        2.1543475991     0.2387334199     0.1780112100  0.00    0.0000000    0.0000000    0.0000000
O        1.2065646976     0.9754006638     0.0748865579  0.00    0.0000000    0.0000000    0.0000000
O        2.0518568929    -1.0762588919    -0.0828579895  0.00    0.0000000    0.0000000    0.0000000
C        3.5413992709     0.6098512949     0.5848230784  0.00    0.0000000    0.0000000    0.0000000
H        3.9307592032     1.3203694525    -0.1422693348  0.00    0.0000000    0.0000000    0.0000000
H        3.4931459347     1.1040648060     1.5528870586  0.00    0.0000000    0.0000000    0.0000000
H        4.1878338542    -0.2600231714     0.6379398916  0.00    0.0000000    0.0000000    0.0000000
O        0.7501002711    -1.4444948004    -0.4748371845  0.00    0.0000000    0.0000000    0.0000000
H        0.2646067702    -0.5953432625    -0.4355954746  0.00    0.0000000    0.0000000    0.0000000
C       -1.9814424457     0.6631429754    -0.0324902070  0.00    0.0000000    0.0000000    0.0000000
C       -1.7331072569     0.8495917706    -1.3243046706  0.00    0.0000000    0.0000000    0.0000000
H       -0.8363843518     1.3700280092    -1.6314212540  0.00    0.0000000    0.0000000    0.0000000
H       -2.4079025354     0.4935433988    -2.0902494652  0.00    0.0000000    0.0000000    0.0000000
H       -1.3089478217     1.0193786938     0.7368448811  0.00    0.0000000    0.0000000    0.0000000
C       -3.1586428835    -0.0193180242     0.4205148327  0.00    0.0000000    0.0000000    0.0000000
N       -4.0961292786    -0.5634248152     0.7989468908  0.00    0.0000000    0.0000000    0.0000000
16
E =   292.000000000000
C        2.1528405079     0.2384579377     0.1778983986  0.00    0.0000000    0.0000000    0.0000000
O        1.2103183480     0.9810045940     0.0689035995  0.00    0.0000000    0.0000000    0.0000000
O        2.0419786653    -1.0771502709    -0.0764262922  0.00    0.0000000    0.0000000    0.0000000
C        3.5416881981     0.6020811560     0.5854778056  0.00    0.0000000    0.0000000    0.0000000
H        3.9390140883     1.3023379124    -0.1471516624  0.00    0.0000000    0.0000000    0.0000000
H        3.4948543990     1.1057727418     1.5486259407  0.00    0.0000000    0.0000000    0.0000000
H        4.1807515737    -0.2725041593     0.6484981291  0.00    0.0000000    0.0000000    0.0000000
O        0.7386262255    -1.4384177679    -0.4695679802  0.00    0.0000000    0.0000000    0.0000000
H        0.2590315937    -0.5856437113    -0.4362320676  0.00    0.0000000    0.0000000    0.0000000
C       -1.9804386444     0.6703258616    -0.0357456126  0.00    0.0000000    0.0000000    0.0000000
C       -1.7351926044     0.8569484563    -1.3281295347  0.00    0.0000000    0.0000000    0.0000000
H       -0.8440878806     1.3859800900    -1.6370081977  0.00    0.0000000    0.0000000    0.0000000
H       -2.4068869747     0.4923128145    -2.0928716919  0.00    0.0000000    0.0000000    0.0000000
H       -1.3108587618     1.0348959887     0.7323358184  0.00    0.0000000    0.0000000    0.0000000
C       -3.1497641978    -0.0241561803     0.4195257574  0.00    0.0000000    0.0000000    0.0000000
N       -4.0808557317    -0.5779704450     0.7997294356  0.00    0.0000000    0.0000000    0.0000000
16
E =   291.000000000000
C        2.1517515866     0.2380712179     0.1777530767  0.00    0.0000000    0.0000000    0.0000000
O        1.2148012539     0.9867719308     0.0632900807  0.00    0.0000000    0.0000000    0.0000000
O        2.0318805727    -1.0779785986    -0.0700689319  0.00    0.0000000    0.0000000    0.0000000
C        3.5425294207     0.5936014144     0.5859083946  0.00    0.0000000    0.0000000    0.0000000
H        3.9465517287     1.2865214406    -0.1499771270  0.00    0.0000000    0.0000000    0.0000000
H        3.4978064895     1.1031369762     1.5460573140  0.00    0.0000000    0.0000000    0.0000000
H        4.1747765941    -0.2854140591     0.6551640990  0.00    0.0000000    0.0000000    0.0000000
O        0.7266294095    -1.4317048556    -0.4636867341  0.00    0.0000000    0.0000000    0.0000000
H        0.2533760103    -0.5752110908    -0.4358709632  0.00    0.0000000    0.0000000    0.0000000
C       -1.9807742598     0.6788598817    -0.0393240069  0.00    0.0000000    0.0000000    0.0000000
C       -1.7376430792     0.8637494562    -1.3323572473  0.00    0.0000000    0.0000000    0.0000000
H       -0.8531337802     1.4024223736    -1.6431564735  0.00    0.0000000    0.0000000    0.0000000
H       -2.4045092106     0.4879498327    -2.0958744607  0.00    0.0000000    0.0000000    0.0000000
H       -1.3158511907     1.0542587720     0.7275321917  0.00    0.0000000    0.0000000    0.0000000
C       -3.1410254375    -0.0288996016     0.4183744498  0.00    0.0000000    0.0000000    0.0000000
N       -4.0647089011    -0.5935158552     0.8004848353  0.00    0.0000000    0.0000000    0.0000000
16
E =   290.000000000000
C        2.1511560682     0.2375809662     0.1774240189  0.00    0.0000000    0.0000000    0.0000000
O        1.2198133184     0.9924339478     0.0572590806  0.00    0.0000000    0.0000000    0.0000000
O        2.0223070597    -1.0789510399    -0.0637275030  0.00    0.0000000    0.0000000    0.0000000
C        3.5436938667     0.5850969805     0.5865515822  0.00    0.0000000    0.0000000    0.0000000
H        3.9537713870     1.2725232582    -0.1511842827  0.00    0.0000000    0.0000000    0.0000000
H        3.5008266291     1.0984554611     1.5447522465  0.00    0.0000000    0.0000000    0.0000000
H        4.1697607210    -0.2980088288     0.6602123325  0.00    0.0000000    0.0000000    0.0000000
O        0.7151995358    -1.4251552686    -0.4578876480  0.00    0.0000000    0.0000000    0.0000000
H        0.2482164711    -0.5649737976    -0.4353288326  0.00    0.0000000    0.0000000    0.0000000
C       -1.9823062275     0.6884416722    -0.0426785733  0.00    0.0000000    0.0000000    0.0000000
C       -1.7401987328     0.8701995097    -1.3363499606  0.00    0.0000000    0.0000000    0.0000000
H       -0.8623864283     1.4189072739    -1.6488473678  0.00    0.0000000    0.0000000    0.0000000
H       -2.4012537917     0.4817047903    -2.0988083411  0.00    0.0000000    0.0000000    0.0000000
H       -1.3230762917     1.0761491272     0.7232529240  0.00    0.0000000    0.0000000    0.0000000
C       -3.1333200626    -0.0331955100     0.4172063331  0.00    0.0000000    0.0000000    0.0000000
N       -4.0490857342    -0.6095028690     0.8012457782  0.00    0.0000000    0.0000000    0.0000000
16
E =   289.000000000000
C        2.1506623139     0.2372858649     0.1769171612  0.00    0.0000000    0.0000000    0.0000000
O        1.2255586968     0.9986384787     0.0500445224  0.00    0.0000000    0.0000000    0.0000000
O        2.0122021103    -1.0795105252    -0.0574135790  0.00    0.0000000    0.0000000    0.0000000
C        3.5447172456     0.5759382428     0.5884310643  0.00    0.0000000    0.0000000    0.0000000
H        3.9614033675     1.2588616776    -0.1497285617  0.00    0.0000000    0.0000000    0.0000000
H        3.5032861502     1.0915634710     1.5454923726  0.00    0.0000000    0.0000000    0.0000000
H        4.1642606656    -0.3114540613     0.6656149500  0.00    0.0000000    0.0000000    0.0000000
O        0.7033727072    -1.4175114263    -0.4529477055  0.00    0.0000000    0.0000000    0.0000000
H        0.2430772493    -0.5535923215    -0.4356031302  0.00    0.0000000    0.0000000    0.0000000
C       -1.9840313450     0.6971770768    -0.0458647002  0.00    0.0000000    0.0000000    0.0000000
C       -1.7421008264     0.8752949979    -1.3401038926  0.00    0.0000000    0.0000000    0.0000000
H       -0.8709357606     1.4336966807    -1.6539787256  0.00    0.0000000    0.0000000    0.0000000
H       -2.3965351395     0.4739777699    -2.1016044304  0.00    0.0000000    0.0000000    0.0000000
H       -1.3314525381     1.0975854523     0.7191547982  0.00    0.0000000    0.0000000    0.0000000
C       -3.1256111053    -0.0378398648     0.4163428577  0.00    0.0000000    0.0000000    0.0000000
N       -4.0336329250    -0.6248763577     0.8024846108  0.00    0.0000000    0.0000000    0.0000000
16
E =   288.000000000000
C        2.1501065599     0.2368253200     0.1772478589  0.00    0.0000000    0.0000000    0.0000000
O        1.2308969571     1.0043452224     0.0451422775  0.00    0.0000000    0.0000000    0.0000000
O        2.0025373229    -1.0798423601    -0.0521853369  0.00    0.0000000    0.0000000    0.0000000
C        3.5455949878     0.5667313352     0.5910261501  0.00    0.0000000    0.0000000    0.0000000
H        3.9683879352     1.2457622408    -0.1472002552  0.00    0.0000000    0.0000000    0.0000000
H        3.5057539092     1.0839375100     1.5473230684  0.00    0.0000000    0.0000000    0.0000000
H        4.1589172186    -0.3247284027     0.6708377062  0.00    0.0000000    0.0000000    0.0000000
O        0.6920653771    -1.4096412624    -0.4491731899  0.00    0.0000000    0.0000000    0.0000000
H        0.2382625233    -0.5422057550    -0.4360976254  0.00    0.0000000    0.0000000    0.0000000
C       -1.9858955872     0.7058235872    -0.0505681121  0.00    0.0000000    0.0000000    0.0000000
C       -1.7454545240     0.8791802008    -1.3457453752  0.00    0.0000000    0.0000000    0.0000000
H       -0.8813914332     1.4469902250    -1.6625626053  0.00    0.0000000    0.0000000    0.0000000
H       -2.3939734612     0.4645346690    -2.1051736994  0.00    0.0000000    0.0000000    0.0000000
H       -1.3392853643     1.1194469356     0.7124402891  0.00    0.0000000    0.0000000    0.0000000
C       -3.1175009124    -0.0419567325     0.4157544716  0.00    0.0000000    0.0000000    0.0000000
N       -4.0173485619    -0.6391546593     0.8053709403  0.00    0.0000000    0.0000000    0.0000000
16
E =   287.000000000000
C        2.1494186884     0.2361586165     0.1783083904  0.00    0.0000000    0.0000000    0.0000000
O        1.2354506846     1.0092948140     0.0428241013  0.00    0.0000000    0.0000000    0.0000000
O        1.9936048357    -1.0801318083    -0.0480150197  0.00    0.0000000    0.0000000    0.0000000
C        3.5463993271     0.5579454307     0.5935114723  0.00    0.0000000    0.0000000    0.0000000
H        3.9743986975     1.2334230332    -0.1449681951  0.00    0.0000000    0.0000000    0.0000000
H        3.5085070531     1.0765582623     1.5491434406  0.00    0.0000000    0.0000000    0.0000000
H        4.1540339915    -0.3372236484     0.6753175720  0.00    0.0000000    0.0000000    0.0000000
O        0.6815040952    -1.4021749089    -0.4459997650  0.00    0.0000000    0.0000000    0.0000000
H        0.2336524699    -0.5315834314    -0.4361384551  0.00    0.0000000    0.0000000    0.0000000
C       -1.9879116577     0.7145879498    -0.0563849690  0.00    0.0000000    0.0000000    0.0000000
C       -1.7500402412     0.8824002474    -1.3527747056  0.00    0.0000000    0.0000000    0.0000000
H       -0.8939598051     1.4597152481    -1.6739431939  0.00    0.0000000    0.0000000    0.0000000
H       -2.3930214719     0.4538684304    -2.1091798536  0.00    0.0000000    0.0000000    0.0000000
H       -1.3468628435     1.1418547501     0.7037526713  0.00    0.0000000    0.0000000    0.0000000
C       -3.1090663480    -0.0454804528     0.4152615858  0.00    0.0000000    0.0000000    0.0000000
N       -4.0005208053    -0.6523627014     0.8091494179  0.00    0.0000000    0.0000000    0.0000000
16
E =   286.000000000000
C        2.1482696774     0.2355187568     0.1794830597  0.00    0.0000000    0.0000000    0.0000000
O        1.2394034474     1.0141284629     0.0412223993  0.00    0.0000000    0.0000000    0.0000000
O        1.9843241565    -1.0802657010    -0.0441487966  0.00    0.0000000    0.0000000    0.0000000
C        3.5468078366     0.5492249724     0.5956665856  0.00    0.0000000    0.0000000    0.0000000
H        3.9797008082     1.2212224699    -0.1431071999  0.00    0.0000000    0.0000000    0.0000000
H        3.5112007807     1.0690924529     1.5507193718  0.00    0.0000000    0.0000000    0.0000000
H        4.1488215125    -0.3495858298     0.6791174774  0.00    0.0000000    0.0000000    0.0000000
O        0.6705573940    -1.3946103322    -0.4427796183  0.00    0.0000000    0.0000000    0.0000000
H        0.2285607660    -0.5209674829    -0.4357902837  0.00    0.0000000    0.0000000    0.0000000
C       -1.9894191521     0.7232231542    -0.0623163876  0.00    0.0000000    0.0000000    0.0000000
C       -1.7540013856     0.8852333231    -1.3599044895  0.00    0.0000000    0.0000000    0.0000000
H       -0.9060099124     1.4719031519    -1.6854865334  0.00    0.0000000    0.0000000    0.0000000
H       -2.3911651335     0.4426728858    -2.1131884496  0.00    0.0000000    0.0000000    0.0000000
H       -1.3541147174     1.1642476891     0.6948009207  0.00    0.0000000    0.0000000    0.0000000
C       -3.0999699971    -0.0489775432     0.4147379154  0.00    0.0000000    0.0000000    0.0000000
N       -3.9829850881    -0.6653226363     0.8128956562  0.00    0.0000000    0.0000000    0.0000000
16
E =   285.000000000000
C        2.1470103932     0.2348307814     0.1805848115  0.00    0.0000000    0.0000000    0.0000000
O        1.2431614717     1.0187179830     0.0396341138  0.00    0.0000000    0.0000000    0.0000000
O        1.9751303334    -1.0804130301    -0.0403817278  0.00    0.0000000    0.0000000    0.0000000
C        3.5470176859     0.5406651265     0.5977098695  0.00    0.0000000    0.0000000    0.0000000
H        3.9845918725     1.2093347174    -0.1413174841  0.00    0.0000000    0.0000000    0.0000000
H        3.5136445635     1.0616491067     1.5522280881  0.00    0.0000000    0.0000000    0.0000000
H        4.1435739389    -0.3616260284     0.6826594529  0.00    0.0000000    0.0000000    0.0000000
O        0.6597676116    -1.3872165321    -0.4395944391  0.00    0.0000000    0.0000000    0.0000000
H        0.2234841392    -0.5106732901    -0.4352217174  0.00    0.0000000    0.0000000    0.0000000
C       -1.9914206566     0.7322004469    -0.0680653005  0.00    0.0000000    0.0000000    0.0000000
C       -1.7574730958     0.8878671602    -1.3666959565  0.00    0.0000000    0.0000000    0.0000000
H       -0.9178049561     1.4839255797    -1.6964064295  0.00    0.0000000    0.0000000    0.0000000
H       -2.3876804222     0.4306708135    -2.1169300253  0.00    0.0000000    0.0000000    0.0000000
H       -1.3629878539     1.1875587227     0.6861271342  0.00    0.0000000    0.0000000    0.0000000
C       -3.0909657829    -0.0522303194     0.4141565357  0.00    0.0000000    0.0000000    0.0000000
N       -3.9651274035    -0.6782420114     0.8164696597  0.00    0.0000000    0.0000000    0.0000000
16
E =   284.000000000000
C        2.1458059727     0.2340731096     0.1816055811  0.00    0.0000000    0.0000000    0.0000000
O        1.2468660180     1.0230513292     0.0377870548  0.00    0.0000000    0.0000000    0.0000000
O        1.9662534083    -1.0806553655    -0.0366417009  0.00    0.0000000    0.0000000    0.0000000
C        3.5471250668     0.5323677185     0.5998617040  0.00    0.0000000    0.0000000    0.0000000
H        3.9892685618     1.1978651646    -0.1393095546  0.00    0.0000000    0.0000000    0.0000000
H        3.5156814067     1.0544526715     1.5538625246  0.00    0.0000000    0.0000000    0.0000000
H        4.1384499904    -0.3732148807     0.6863872968  0.00    0.0000000    0.0000000    0.0000000
O        0.6494329814    -1.3801998618    -0.4365971615  0.00    0.0000000    0.0000000    0.0000000
H        0.2186255872    -0.5009031953    -0.4347316761  0.00    0.0000000    0.0000000    0.0000000
C       -1.9938454001     0.7416184104    -0.0736197956  0.00    0.0000000    0.0000000    0.0000000
C       -1.7607002772     0.8905141404    -1.3732137306  0.00    0.0000000    0.0000000    0.0000000
H       -0.9292937214     1.4960667382    -1.7068493858  0.00    0.0000000    0.0000000    0.0000000
H       -2.3833981475     0.4181812779    -2.1205020680  0.00    0.0000000    0.0000000    0.0000000
H       -1.3728701495     1.2118086399     0.6777872680  0.00    0.0000000    0.0000000    0.0000000
C       -3.0824214129    -0.0551763783     0.4135533057  0.00    0.0000000    0.0000000    0.0000000
N       -3.9474888337    -0.6912305454     0.8200754434  0.00    0.0000000    0.0000000    0.0000000
16
E =   283.000000000000
C        2.1445007899     0.2334467212     0.1828124165  0.00    0.0000000    0.0000000    0.0000000
O        1.2508324317     1.0278770682     0.0363430861  0.00    0.0000000    0.0000000    0.0000000
O        1.9567294315    -1.0805669850    -0.0329738733  0.00    0.0000000    0.0000000    0.0000000
C        3.5472582358     0.5234780570     0.6021272894  0.00    0.0000000    0.0000000    0.0000000
H        3.9942487698     1.1855283207    -0.1372123284  0.00    0.0000000    0.0000000    0.0000000
H        3.5181674180     1.0465846189     1.5556408199  0.00    0.0000000    0.0000000    0.0000000
H        4.1328352224    -0.3857154105     0.6900905591  0.00    0.0000000    0.0000000    0.0000000
O        0.6383603103    -1.3722578784    -0.4336535261  0.00    0.0000000    0.0000000    0.0000000
H        0.2134783577    -0.4900434568    -0.4343777229  0.00    0.0000000    0.0000000    0.0000000
C       -1.9957176535     0.7498712951    -0.0796080807  0.00    0.0000000    0.0000000    0.0000000
C       -1.7641625906     0.8927091518    -1.3801639059  0.00    0.0000000    0.0000000    0.0000000
H       -0.9410558180     1.5071562444    -1.7180693836  0.00    0.0000000    0.0000000    0.0000000
H       -2.3799949634     0.4064719161    -2.1242058198  0.00    0.0000000    0.0000000    0.0000000
H       -1.3816202856     1.2337779549     0.6687119490  0.00    0.0000000    0.0000000    0.0000000
C       -3.0732375203    -0.0585405826     0.4129786698  0.00    0.0000000    0.0000000    0.0000000
N       -3.9293200845    -0.7037942071     0.8239387823  0.00    0.0000000    0.0000000    0.0000000
16
E =   282.000000000000
C        2.1429352122     0.2328153853     0.1842302188  0.00    0.0000000    0.0000000    0.0000000
O        1.2543608260     1.0325470973     0.0357299815  0.00    0.0000000    0.0000000    0.0000000
O        1.9471404884    -1.0803658889    -0.0296598505  0.00    0.0000000    0.0000000    0.0000000
C        3.5471820297     0.5146164155     0.6042454194  0.00    0.0000000    0.0000000    0.0000000
H        3.9988055562     1.1731114391    -0.1354409527  0.00    0.0000000    0.0000000    0.0000000
H        3.5207286258     1.0388199048     1.5572488559  0.00    0.0000000    0.0000000    0.0000000
H        4.1270047979    -0.3981226321     0.6935375781  0.00    0.0000000    0.0000000    0.0000000
O        0.6272284609    -1.3642222376    -0.4308616981  0.00    0.0000000    0.0000000    0.0000000
H        0.2082351119    -0.4791870327    -0.4338525854  0.00    0.0000000    0.0000000    0.0000000
C       -1.9973862421     0.7579227682    -0.0859056150  0.00    0.0000000    0.0000000    0.0000000
C       -1.7675103011     0.8945526827    -1.3874376766  0.00    0.0000000    0.0000000    0.0000000
H       -0.9528056551     1.5176796598    -1.7297810534  0.00    0.0000000    0.0000000    0.0000000
H       -2.3763674223     0.3944632946    -2.1279865047  0.00    0.0000000    0.0000000    0.0000000
H       -1.3902122381     1.2554955427     0.6590053539  0.00    0.0000000    0.0000000    0.0000000
C       -3.0636400494    -0.0618366901     0.4124275656  0.00    0.0000000    0.0000000    0.0000000
N       -3.9107148460    -0.7159475804     0.8280267863  0.00    0.0000000    0.0000000    0.0000000
16
E =   281.000000000000
C        2.1414344555     0.2321261084     0.1858774232  0.00    0.0000000    0.0000000    0.0000000
O        1.2576823735     1.0369705375     0.0361482405  0.00    0.0000000    0.0000000    0.0000000
O        1.9378187724    -1.0801191990    -0.0266577540  0.00    0.0000000    0.0000000    0.0000000
C        3.5472931851     0.5058139504     0.6059424890  0.00    0.0000000    0.0000000    0.0000000
H        4.0031984012     1.1605772400    -0.1344273091  0.00    0.0000000    0.0000000    0.0000000
H        3.5239242254     1.0312775966     1.5583252354  0.00    0.0000000    0.0000000    0.0000000
H        4.1214201301    -0.4104180545     0.6964336261  0.00    0.0000000    0.0000000    0.0000000
O        0.6162787936    -1.3562125520    -0.4279339214  0.00    0.0000000    0.0000000    0.0000000
H        0.2030986346    -0.4684370012    -0.4328401495  0.00    0.0000000    0.0000000    0.0000000
C       -1.9992732678     0.7659439426    -0.0924989911  0.00    0.0000000    0.0000000    0.0000000
C       -1.7713375202     0.8962309201    -1.3950280597  0.00    0.0000000    0.0000000    0.0000000
H       -0.9652480427     1.5278686272    -1.7421431441  0.00    0.0000000    0.0000000    0.0000000
H       -2.3732337167     0.3823401255    -2.1318316076  0.00    0.0000000    0.0000000    0.0000000
H       -1.3988327262     1.2770043197     0.6487427101  0.00    0.0000000    0.0000000    0.0000000
C       -3.0540700107    -0.0649338665     0.4118103790  0.00    0.0000000    0.0000000    0.0000000
N       -3.8919527105    -0.7278062528     0.8320727226  0.00    0.0000000    0.0000000    0.0000000
16
E =   280.000000000000
C        2.1405165638     0.2314162127     0.1874367318  0.00    0.0000000    0.0000000    0.0000000
O        1.2616380616     1.0413870166     0.0367801818  0.00    0.0000000    0.0000000    0.0000000
O        1.9289476791    -1.0798345838    -0.0236660460  0.00    0.0000000    0.0000000    0.0000000
C        3.5480792585     0.4969154324     0.6071337682  0.00    0.0000000    0.0000000    0.0000000
H        4.0080614896     1.1478497187    -0.1340888229  0.00    0.0000000    0.0000000    0.0000000
H        3.5280932201     1.0237124301     1.5588539803  0.00    0.0000000    0.0000000    0.0000000
H        4.1164722711    -0.4227693132     0.6987619059  0.00    0.0000000    0.0000000    0.0000000
O        0.6057081858    -1.3480634452    -0.4246379431  0.00    0.0000000    0.0000000    0.0000000
H        0.1983499700    -0.4575903551    -0.4311259597  0.00    0.0000000    0.0000000    0.0000000
C       -2.0021197880     0.7739906654    -0.0988707500  0.00    0.0000000    0.0000000    0.0000000
C       -1.7754936717     0.8977225188    -1.4022711411  0.00    0.0000000    0.0000000    0.0000000
H       -0.9783004651     1.5380058786    -1.7540245689  0.00    0.0000000    0.0000000    0.0000000
H       -2.3697279942     0.3697412435    -2.1354184637  0.00    0.0000000    0.0000000    0.0000000
H       -1.4091027035     1.2987615951     0.6388890463  0.00    0.0000000    0.0000000    0.0000000
C       -3.0453468666    -0.0680538559     0.4110651054  0.00    0.0000000    0.0000000    0.0000000
N       -3.8741519575    -0.7395691146     0.8355926781  0.00    0.0000000    0.0000000    0.0000000
16
E =   279.000000000000
C        2.1400991420     0.2305869282     0.1887717757  0.00    0.0000000    0.0000000    0.0000000
O        1.2660522894     1.0455001439     0.0369314914  0.00    0.0000000    0.0000000    0.0000000
O        1.9207596809    -1.0796906361    -0.0205787009  0.00    0.0000000    0.0000000    0.0000000
C        3.5491885625     0.4882999149     0.6081481871  0.00    0.0000000    0.0000000    0.0000000
H        4.0130313171     1.1355169265    -0.1339301578  0.00    0.0000000    0.0000000    0.0000000
H        3.5323356156     1.0164507265     1.5591855597  0.00    0.0000000    0.0000000    0.0000000
H        4.1121178801    -0.4345961344     0.7009972846  0.00    0.0000000    0.0000000    0.0000000
O        0.5959233039    -1.3403625609    -0.4212253755  0.00    0.0000000    0.0000000    0.0000000
H        0.1941321927    -0.4473605121    -0.4290537168  0.00    0.0000000    0.0000000    0.0000000
C       -2.0064861288     0.7825388509    -0.1047911031  0.00    0.0000000    0.0000000    0.0000000
C       -1.7794924353     0.8993236489    -1.4087626495  0.00    0.0000000    0.0000000    0.0000000
H       -0.9915033495     1.5484960422    -1.7645925825  0.00    0.0000000    0.0000000    0.0000000
H       -2.3644110944     0.3567460616    -2.1385449223  0.00    0.0000000    0.0000000    0.0000000
H       -1.4228980724     1.3217450544     0.6298621518  0.00    0.0000000    0.0000000    0.0000000
C       -3.0377675789    -0.0709135425     0.4101554100  0.00    0.0000000    0.0000000    0.0000000
N       -3.8570696406    -0.7513289397     0.8386935354  0.00    0.0000000    0.0000000    0.0000000
16
E =   278.000000000000
C        2.1396596945     0.2296687985     0.1900766492  0.00    0.0000000    0.0000000    0.0000000
O        1.2702426376     1.0492856586     0.0371234274  0.00    0.0000000    0.0000000    0.0000000
O        1.9128930037    -1.0796664242    -0.0175744809  0.00    0.0000000    0.0000000    0.0000000
C        3.5501858466     0.4800285463     0.6091364475  0.00    0.0000000    0.0000000    0.0000000
H        4.0176701022     1.1235652746    -0.1338681810  0.00    0.0000000    0.0000000    0.0000000
H        3.5362812399     1.0096413154     1.5594029280  0.00    0.0000000    0.0000000    0.0000000
H        4.1079324359    -0.4458946902     0.7033138985  0.00    0.0000000    0.0000000    0.0000000
O        0.5865408684    -1.3331250461    -0.4179127843  0.00    0.0000000    0.0000000    0.0000000
H        0.1900244069    -0.4377465660    -0.4269003795  0.00    0.0000000    0.0000000    0.0000000
C       -2.0112093677     0.7915147915    -0.1106600058  0.00    0.0000000    0.0000000    0.0000000
C       -1.7832791575     0.9010493160    -1.4151182468  0.00    0.0000000    0.0000000    0.0000000
H       -1.0044449870     1.5591623602    -1.7748746183  0.00    0.0000000    0.0000000    0.0000000
H       -2.3584923306     0.3435469390    -2.1416002733  0.00    0.0000000    0.0000000    0.0000000
H       -1.4375130754     1.3454771289     0.6209978581  0.00    0.0000000    0.0000000    0.0000000
C       -3.0305546685    -0.0734448973     0.4091847951  0.00    0.0000000    0.0000000    0.0000000
N       -3.8399830274    -0.7631280762     0.8418631135  0.00    0.0000000    0.0000000    0.0000000
16
E =   277.000000000000
C        2.1391266602     0.2288243929     0.1915510294  0.00    0.0000000    0.0000000    0.0000000
O        1.2744257854     1.0532533013     0.0379678903  0.00    0.0000000    0.0000000    0.0000000
O        1.9047568023    -1.0794232590    -0.0147807567  0.00    0.0000000    0.0000000    0.0000000
C        3.5512246879     0.4714528129     0.6099238419  0.00    0.0000000    0.0000000    0.0000000
H        4.0222873505     1.1110997009    -0.1341762271  0.00    0.0000000    0.0000000    0.0000000
H        3.5407157871     1.0025741192     1.5594021617  0.00    0.0000000    0.0000000    0.0000000
H        4.1035160219    -0.4576017223     0.7053153978  0.00    0.0000000    0.0000000    0.0000000
O        0.5768225363    -1.3253751126    -0.4145975455  0.00    0.0000000    0.0000000    0.0000000
H        0.1857759291    -0.4275814656    -0.4245880162  0.00    0.0000000    0.0000000    0.0000000
C       -2.0157279653     0.7998444102    -0.1168043399  0.00    0.0000000    0.0000000    0.0000000
C       -1.7870619013     0.9023518828    -1.4217068625  0.00    0.0000000    0.0000000    0.0000000
H       -1.0175521657     1.5690792878    -1.7855918652  0.00    0.0000000    0.0000000    0.0000000
H       -2.3525551200     0.3305123203    -2.1446406633  0.00    0.0000000    0.0000000    0.0000000
H       -1.4519648747     1.3680811407     0.6115346767  0.00    0.0000000    0.0000000    0.0000000
C       -3.0229650224    -0.0761695476     0.4082255132  0.00    0.0000000    0.0000000    0.0000000
N       -3.8226620098    -0.7745215923     0.8451048114  0.00    0.0000000    0.0000000    0.0000000
16
E =   276.000000000000
C        2.1383602627     0.2279751272     0.1931126100  0.00    0.0000000    0.0000000    0.0000000
O        1.2782358423     1.0571224664     0.0393110687  0.00    0.0000000    0.0000000    0.0000000
O        1.8964921250    -1.0791094610    -0.0121623009  0.00    0.0000000    0.0000000    0.0000000
C        3.5520448414     0.4629037455     0.6104892111  0.00    0.0000000    0.0000000    0.0000000
H        4.0265270128     1.0985430158    -0.1348724625  0.00    0.0000000    0.0000000    0.0000000
H        3.5451999327     0.9955808626     1.5591249196  0.00    0.0000000    0.0000000    0.0000000
H        4.0988853303    -0.4692587763     0.7070353019  0.00    0.0000000    0.0000000    0.0000000
O        0.5669907961    -1.3176087871    -0.4112673833  0.00    0.0000000    0.0000000    0.0000000
H        0.1813475121    -0.4174723951    -0.4220914707  0.00    0.0000000    0.0000000    0.0000000
C       -2.0201575311     0.8080995560    -0.1230766775  0.00    0.0000000    0.0000000    0.0000000
C       -1.7905731941     0.9034671298    -1.4283747977  0.00    0.0000000    0.0000000    0.0000000
H       -1.0304029119     1.5785765775    -1.7963761165  0.00    0.0000000    0.0000000    0.0000000
H       -2.3461156403     0.3174345926    -2.1476518320  0.00    0.0000000    0.0000000    0.0000000
H       -1.4664025486     1.3904518212     0.6017818595  0.00    0.0000000    0.0000000    0.0000000
C       -3.0150772646    -0.0787785081     0.4072403707  0.00    0.0000000    0.0000000    0.0000000
N       -3.8048192792    -0.7857436800     0.8483539674  0.00    0.0000000    0.0000000    0.0000000
16
E =   275.000000000000
C        2.1375555041     0.2271154605     0.1947417036  0.00    0.0000000    0.0000000    0.0000000
O        1.2818498399     1.0608506521     0.0411278688  0.00    0.0000000    0.0000000    0.0000000
O        1.8883744038    -1.0787537772    -0.0097550194  0.00    0.0000000    0.0000000    0.0000000
C        3.5529022142     0.4544433187     0.6107781206  0.00    0.0000000    0.0000000    0.0000000
H        4.0305348620     1.0860577870    -0.1360061308  0.00    0.0000000    0.0000000    0.0000000
H        3.5499397752     0.9886722633     1.5585421375  0.00    0.0000000    0.0000000    0.0000000
H        4.0943414678    -0.4807686639     0.7083335906  0.00    0.0000000    0.0000000    0.0000000
O        0.5572872531    -1.3099004338    -0.4078993477  0.00    0.0000000    0.0000000    0.0000000
H        0.1769682189    -0.4074914010    -0.4193499649  0.00    0.0000000    0.0000000    0.0000000
C       -2.0248203249     0.8163031333    -0.1294004975  0.00    0.0000000    0.0000000    0.0000000
C       -1.7938988978     0.9043645597    -1.4349711646  0.00    0.0000000    0.0000000    0.0000000
H       -1.0431811829     1.5877054603    -1.8070951101  0.00    0.0000000    0.0000000    0.0000000
H       -2.3390105190     0.3041158087    -2.1504919274  0.00    0.0000000    0.0000000    0.0000000
H       -1.4815399295     1.4127999969     0.5918153731  0.00    0.0000000    0.0000000    0.0000000
C       -3.0072673905    -0.0812625433     0.4062269217  0.00    0.0000000    0.0000000    0.0000000
N       -3.7869725472    -0.7966967034     0.8515108435  0.00    0.0000000    0.0000000    0.0000000
16
E =   274.000000000000
C        2.1369441822     0.2262633564     0.1964101175  0.00    0.0000000    0.0000000    0.0000000
O        1.2855700638     1.0645310157     0.0434579151  0.00    0.0000000    0.0000000    0.0000000
O        1.8804217308    -1.0783178710    -0.0074749331  0.00    0.0000000    0.0000000    0.0000000
C        3.5540488581     0.4459176651     0.6106231181  0.00    0.0000000    0.0000000    0.0000000
H        4.0346438971     1.0734196225    -0.1377337880  0.00    0.0000000    0.0000000    0.0000000
H        3.5553660587     0.9816912223     1.5575152205  0.00    0.0000000    0.0000000    0.0000000
H        4.0900481821    -0.4923413479     0.7090473861  0.00    0.0000000    0.0000000    0.0000000
O        0.5476672740    -1.3020089097    -0.4042779035  0.00    0.0000000    0.0000000    0.0000000
H        0.1727650041    -0.3973151575    -0.4161813046  0.00    0.0000000    0.0000000    0.0000000
C       -2.0298162686     0.8243351241    -0.1357250235  0.00    0.0000000    0.0000000    0.0000000
C       -1.7973434300     0.9050142474    -1.4415136611  0.00    0.0000000    0.0000000    0.0000000
H       -1.0561605065     1.5964289708    -1.8177973546  0.00    0.0000000    0.0000000    0.0000000
H       -2.3317456722     0.2906578463    -2.1531786371  0.00    0.0000000    0.0000000    0.0000000
H       -1.4970126709     1.4347446770     0.5817262920  0.00    0.0000000    0.0000000    0.0000000
C       -2.9997026759    -0.0837098075     0.4051453662  0.00    0.0000000    0.0000000    0.0000000
N       -3.7694075364    -0.8074435682     0.8543796405  0.00    0.0000000    0.0000000    0.0000000
16
E =   273.000000000000
C        2.1368900327     0.2253544415     0.1978858517  0.00    0.0000000    0.0000000    0.0000000
O        1.2898746397     1.0680806248     0.0454526110  0.00    0.0000000    0.0000000    0.0000000
O        1.8730562010    -1.0779188903    -0.0051191943  0.00    0.0000000    0.0000000    0.0000000
C        3.5556542413     0.4375356688     0.6102572541  0.00    0.0000000    0.0000000    0.0000000
H        4.0390174440     1.0610801178    -0.1396242788  0.00    0.0000000    0.0000000    0.0000000
H        3.5611025984     0.9747601798     1.5562983605  0.00    0.0000000    0.0000000    0.0000000
H        4.0864054943    -0.5036050068     0.7095207647  0.00    0.0000000    0.0000000    0.0000000
O        0.5386697423    -1.2942552172    -0.4004981936  0.00    0.0000000    0.0000000    0.0000000
H        0.1691045552    -0.3873505372    -0.4127107639  0.00    0.0000000    0.0000000    0.0000000
C       -2.0359550805     0.8323346431    -0.1416586290  0.00    0.0000000    0.0000000    0.0000000
C       -1.8007857467     0.9056262015    -1.4474012571  0.00    0.0000000    0.0000000    0.0000000
H       -1.0694980379     1.6051964216    -1.8276323114  0.00    0.0000000    0.0000000    0.0000000
H       -2.3232666326     0.2770265876    -2.1552596109  0.00    0.0000000    0.0000000    0.0000000
H       -1.5151026883     1.4568207855     0.5722073417  0.00    0.0000000    0.0000000    0.0000000
C       -2.9931703537    -0.0861046983     0.4039589689  0.00    0.0000000    0.0000000    0.0000000
N       -3.7528999427    -0.8179328848     0.8567773841  0.00    0.0000000    0.0000000    0.0000000
16
E =   272.000000000000
C        2.1372644834     0.2244273353     0.1991983601  0.00    0.0000000    0.0000000    0.0000000
O        1.2946294908     1.0715994030     0.0471637814  0.00    0.0000000    0.0000000    0.0000000
O        1.8661181660    -1.0775691514    -0.0026920056  0.00    0.0000000    0.0000000    0.0000000
C        3.5576641922     0.4292773751     0.6097213560  0.00    0.0000000    0.0000000    0.0000000
H        4.0436663242     1.0489293369    -0.1416929618  0.00    0.0000000    0.0000000    0.0000000
H        3.5671627778     0.9679955721     1.5548860971  0.00    0.0000000    0.0000000    0.0000000
H        4.0832831971    -0.5146580745     0.7098299531  0.00    0.0000000    0.0000000    0.0000000
O        0.5300810989    -1.2866262949    -0.3965230017  0.00    0.0000000    0.0000000    0.0000000
H        0.1658237037    -0.3775427937    -0.4091077197  0.00    0.0000000    0.0000000    0.0000000
C       -2.0426621006     0.8403460086    -0.1473156884  0.00    0.0000000    0.0000000    0.0000000
C       -1.8042129035     0.9063021660    -1.4528614910  0.00    0.0000000    0.0000000    0.0000000
H       -1.0827491960     1.6141575017    -1.8367950782  0.00    0.0000000    0.0000000    0.0000000
H       -2.3143993707     0.2633468258    -2.1570559549  0.00    0.0000000    0.0000000    0.0000000
H       -1.5343132143     1.4790627116     0.5631785654  0.00    0.0000000    0.0000000    0.0000000
C       -2.9875349331    -0.0884527900     0.4026702332  0.00    0.0000000    0.0000000    0.0000000
N       -3.7373945548    -0.8284356677     0.8588890444  0.00    0.0000000    0.0000000    0.0000000
16
E =   271.000000000000
C        2.1382872319     0.2236456031     0.2004905771  0.00    0.0000000    0.0000000    0.0000000
O        1.3004642597     1.0756568327     0.0491266519  0.00    0.0000000    0.0000000    0.0000000
O        1.8591169019    -1.0768823394    -0.0002217787  0.00    0.0000000    0.0000000    0.0000000
C        3.5605026093     0.4203641298     0.6087400802  0.00    0.0000000    0.0000000    0.0000000
H        4.0492096225     1.0358622208    -0.1443292427  0.00    0.0000000    0.0000000    0.0000000
H        3.5746587162     0.9604677133     1.5530493711  0.00    0.0000000    0.0000000    0.0000000
H        4.0804711755    -0.5266325397     0.7095154275  0.00    0.0000000    0.0000000    0.0000000
O        0.5212850722    -1.2779427325    -0.3921752947  0.00    0.0000000    0.0000000    0.0000000
H        0.1627615838    -0.3665527082    -0.4048536224  0.00    0.0000000    0.0000000    0.0000000
C       -2.0497479361     0.8472799232    -0.1529072136  0.00    0.0000000    0.0000000    0.0000000
C       -1.8079917974     0.9064282979    -1.4581791037  0.00    0.0000000    0.0000000    0.0000000
H       -1.0962624642     1.6220125679    -1.8457977518  0.00    0.0000000    0.0000000    0.0000000
H       -2.3061199798     0.2501487717    -2.1587074571  0.00    0.0000000    0.0000000    0.0000000
H       -1.5538259297     1.4992375566     0.5542989112  0.00    0.0000000    0.0000000    0.0000000
C       -2.9825172746    -0.0912554329     0.4012383922  0.00    0.0000000    0.0000000    0.0000000
N       -3.7230465943    -0.8386255531     0.8606188002  0.00    0.0000000    0.0000000    0.0000000
16
E =   270.000000000000
C        2.1394798343     0.2229088948     0.2017610458  0.00    0.0000000    0.0000000    0.0000000
O        1.3065620647     1.0798478875     0.0512011351  0.00    0.0000000    0.0000000    0.0000000
O        1.8520937678    -1.0760476855     0.0021739407  0.00    0.0000000    0.0000000    0.0000000
C        3.5635158906     0.4112629775     0.6075741568  0.00    0.0000000    0.0000000    0.0000000
H        4.0549159751     1.0225243231    -0.1472151985  0.00    0.0000000    0.0000000    0.0000000
H        3.5825704456     0.9526967281     1.5510307932  0.00    0.0000000    0.0000000    0.0000000
H        4.0776912645    -0.5388461763     0.7089087921  0.00    0.0000000    0.0000000    0.0000000
O        0.5124562155    -1.2688861375    -0.3877763913  0.00    0.0000000    0.0000000    0.0000000
H        0.1597708603    -0.3551922534    -0.4002578889  0.00    0.0000000    0.0000000    0.0000000
C       -2.0570917201     0.8538645315    -0.1584324412  0.00    0.0000000    0.0000000    0.0000000
C       -1.8115055300     0.9061751719    -1.4633033695  0.00    0.0000000    0.0000000    0.0000000
H       -1.1092207113     1.6291140679    -1.8544074404  0.00    0.0000000    0.0000000    0.0000000
H       -2.2973713691     0.2369433225    -2.1602113188  0.00    0.0000000    0.0000000    0.0000000
H       -1.5737589056     1.5187294753     0.5454603290  0.00    0.0000000    0.0000000    0.0000000
C       -2.9778478473    -0.0940610700     0.3997599381  0.00    0.0000000    0.0000000    0.0000000
N       -3.7090323478    -0.8486817771     0.8622276317  0.00    0.0000000    0.0000000    0.0000000
16
E =   269.000000000000
C        2.1407591606     0.2222395820     0.2029756533  0.00    0.0000000    0.0000000    0.0000000
O        1.3128316509     1.0841527120     0.0533627358  0.00    0.0000000    0.0000000    0.0000000
O        1.8450405322    -1.0750459759     0.0044815658  0.00    0.0000000    0.0000000    0.0000000
C        3.5666641934     0.4019948086     0.6062157827  0.00    0.0000000    0.0000000    0.0000000
H        4.0607368676     1.0090496698    -0.1502263691  0.00    0.0000000    0.0000000    0.0000000
H        3.5907957908     0.9445504575     1.5489042303  0.00    0.0000000    0.0000000    0.0000000
H        4.0748764816    -0.5512692933     0.7079375062  0.00    0.0000000    0.0000000    0.0000000
O        0.5035834666    -1.2594599459    -0.3833447112  0.00    0.0000000    0.0000000    0.0000000
H        0.1568737455    -0.3434523899    -0.3954685267  0.00    0.0000000    0.0000000    0.0000000
C       -2.0645635748     0.8600666243    -0.1638620657  0.00    0.0000000    0.0000000    0.0000000
C       -1.8146133058     0.9055154137    -1.4681742168  0.00    0.0000000    0.0000000    0.0000000
H       -1.1215554301     1.6354875384    -1.8625712041  0.00    0.0000000    0.0000000    0.0000000
H       -2.2877945198     0.2235688256    -2.1614826213  0.00    0.0000000    0.0000000    0.0000000
H       -1.5940708342     1.5375917512     0.5365935825  0.00    0.0000000    0.0000000    0.0000000
C       -2.9734822251    -0.0969031350     0.3982695881  0.00    0.0000000    0.0000000    0.0000000
N       -3.6954099600    -0.8585531204     0.8637062720  0.00    0.0000000    0.0000000    0.0000000
16
E =   268.000000000000
C        2.1424508847     0.2216125039     0.2039835947  0.00    0.0000000    0.0000000    0.0000000
O        1.3197559297     1.0886192720     0.0549281578  0.00    0.0000000    0.0000000    0.0000000
O        1.8380986717    -1.0739196080     0.0069475855  0.00    0.0000000    0.0000000    0.0000000
C        3.5700957832     0.3925223844     0.6049139923  0.00    0.0000000    0.0000000    0.0000000
H        4.0670388870     0.9954978642    -0.1529157698  0.00    0.0000000    0.0000000    0.0000000
H        3.5992249508     0.9358822502     1.5469903055  0.00    0.0000000    0.0000000    0.0000000
H        4.0722222481    -0.5639533495     0.7068852346  0.00    0.0000000    0.0000000    0.0000000
O        0.4949069470    -1.2496253859    -0.3788581670  0.00    0.0000000    0.0000000    0.0000000
H        0.1544104410    -0.3312661741    -0.3907213873  0.00    0.0000000    0.0000000    0.0000000
C       -2.0725439553     0.8659012186    -0.1689760602  0.00    0.0000000    0.0000000    0.0000000
C       -1.8175694699     0.9046224978    -1.4725528311  0.00    0.0000000    0.0000000    0.0000000
H       -1.1334646467     1.6413962037    -1.8698808966  0.00    0.0000000    0.0000000    0.0000000
H       -2.2777399348     0.2103154104    -2.1624293243  0.00    0.0000000    0.0000000    0.0000000
H       -1.6150441465     1.5557240246     0.5281872372  0.00    0.0000000    0.0000000    0.0000000
C       -2.9698425159    -0.0998410006     0.3967831244  0.00    0.0000000    0.0000000    0.0000000
N       -3.6826642636    -0.8683748910     0.8649073921  0.00    0.0000000    0.0000000    0.0000000
16
E =   267.000000000000
C        2.1444613245     0.2209097094     0.2047914547  0.00    0.0000000    0.0000000    0.0000000
O        1.3270196587     1.0928192827     0.0556818092  0.00    0.0000000    0.0000000    0.0000000
O        1.8317503993    -1.0728918978     0.0094952597  0.00    0.0000000    0.0000000    0.0000000
C        3.5735486625     0.3833642250     0.6040285706  0.00    0.0000000    0.0000000    0.0000000
H        4.0733259340     0.9826567836    -0.1548438869  0.00    0.0000000    0.0000000    0.0000000
H        3.6070251817     0.9273089624     1.5456152520  0.00    0.0000000    0.0000000    0.0000000
H        4.0698983921    -0.5760717854     0.7062831672  0.00    0.0000000    0.0000000    0.0000000
O        0.4870446977    -1.2402257169    -0.3747259137  0.00    0.0000000    0.0000000    0.0000000
H        0.1525186325    -0.3196489629    -0.3863804842  0.00    0.0000000    0.0000000    0.0000000
C       -2.0814794250     0.8717969489    -0.1737717621  0.00    0.0000000    0.0000000    0.0000000
C       -1.8203841013     0.9038704387    -1.4762972019  0.00    0.0000000    0.0000000    0.0000000
H       -1.1454760298     1.6474962168    -1.8763661020  0.00    0.0000000    0.0000000    0.0000000
H       -2.2663533585     0.1971852587    -2.1626671658  0.00    0.0000000    0.0000000    0.0000000
H       -1.6384748081     1.5740094291     0.5200643363  0.00    0.0000000    0.0000000    0.0000000
C       -2.9670473236    -0.1026389297     0.3953418671  0.00    0.0000000    0.0000000    0.0000000
N       -3.6707144521    -0.8778718845     0.8660787050  0.00    0.0000000    0.0000000    0.0000000
16
E =   266.000000000000
C        2.1464937787     0.2201264119     0.2057248045  0.00    0.0000000    0.0000000    0.0000000
O        1.3341767001     1.0968331104     0.0567590337  0.00    0.0000000    0.0000000    0.0000000
O        1.8257151796    -1.0719591511     0.0118046769  0.00    0.0000000    0.0000000    0.0000000
C        3.5769559998     0.3744182745     0.6033147482  0.00    0.0000000    0.0000000    0.0000000
H        4.0794034829     0.9701009137    -0.1566343751  0.00    0.0000000    0.0000000    0.0000000
H        3.6146228523     0.9190385234     1.5443688437  0.00    0.0000000    0.0000000    0.0000000
H        4.0677753237    -0.5878209116     0.7058965699  0.00    0.0000000    0.0000000    0.0000000
O        0.4795463277    -1.2311205554    -0.3709075492  0.00    0.0000000    0.0000000    0.0000000
H        0.1507679422    -0.3084276583    -0.3821800389  0.00    0.0000000    0.0000000    0.0000000
C       -2.0905856510     0.8778121369    -0.1787820939  0.00    0.0000000    0.0000000    0.0000000
C       -1.8234357595     0.9031186858    -1.4802303050  0.00    0.0000000    0.0000000    0.0000000
H       -1.1577147113     1.6535556744    -1.8831982238  0.00    0.0000000    0.0000000    0.0000000
H       -2.2552584871     0.1839655984    -2.1629322642  0.00    0.0000000    0.0000000    0.0000000
H       -1.6622792708     1.5926319649     0.5116378419  0.00    0.0000000    0.0000000    0.0000000
C       -2.9644443086    -0.1052348712     0.3939248332  0.00    0.0000000    0.0000000    0.0000000
N       -3.6588120777    -0.8871554696     0.8676056800  0.00    0.0000000    0.0000000    0.0000000
16
E =   265.000000000000
C        2.1486640040     0.2193834502     0.2070585147  0.00    0.0000000    0.0000000    0.0000000
O        1.3415610183     1.1011107253     0.0593983995  0.00    0.0000000    0.0000000    0.0000000
O        1.8194824332    -1.0706964971     0.0136993754  0.00    0.0000000    0.0000000    0.0000000
C        3.5807387123     0.3649068698     0.6021079913  0.00    0.0000000    0.0000000    0.0000000
H        4.0856611606     0.9565752857    -0.1593552959  0.00    0.0000000    0.0000000    0.0000000
H        3.6234876142     0.9102749784     1.5425103756  0.00    0.0000000    0.0000000    0.0000000
H        4.0656089371    -0.6003547100     0.7048098084  0.00    0.0000000    0.0000000    0.0000000
O        0.4717094795    -1.2211556814    -0.3669140348  0.00    0.0000000    0.0000000    0.0000000
H        0.1490080137    -0.2962869957    -0.3775418734  0.00    0.0000000    0.0000000    0.0000000
C       -2.0993611660     0.8828547110    -0.1844606943  0.00    0.0000000    0.0000000    0.0000000
C       -1.8273588858     0.9018903999    -1.4849981167  0.00    0.0000000    0.0000000    0.0000000
H       -1.1709792226     1.6585975943    -1.8914888858  0.00    0.0000000    0.0000000    0.0000000
H       -2.2460470917     0.1712378727    -2.1635991834  0.00    0.0000000    0.0000000    0.0000000
H       -1.6846348879     1.6092070646     0.5020416529  0.00    0.0000000    0.0000000    0.0000000
C       -2.9615074220    -0.1080546186     0.3924478380  0.00    0.0000000    0.0000000    0.0000000
N       -3.6468149360    -0.8959336588     0.8693894522  0.00    0.0000000    0.0000000    0.0000000
16
E =   264.000000000000
C        2.1505336663     0.2186701537     0.2085881156  0.00    0.0000000    0.0000000    0.0000000
O        1.3485563798     1.1053762966     0.0629109373  0.00    0.0000000    0.0000000    0.0000000
O        1.8129825076    -1.0692824504     0.0153534922  0.00    0.0000000    0.0000000    0.0000000
C        3.5843305969     0.3551971166     0.6005815727  0.00    0.0000000    0.0000000    0.0000000
H        4.0915615988     0.9426292368    -0.1626322848  0.00    0.0000000    0.0000000    0.0000000
H        3.6326472408     0.9013665979     1.5402454403  0.00    0.0000000    0.0000000    0.0000000
H        4.0630616147    -0.6131136316     0.7033185798  0.00    0.0000000    0.0000000    0.0000000
O        0.4635333870    -1.2109116822    -0.3627851073  0.00    0.0000000    0.0000000    0.0000000
H        0.1470294395    -0.2838640748    -0.3725881793  0.00    0.0000000    0.0000000    0.0000000
C       -2.1076293140     0.8875936168    -0.1904851266  0.00    0.0000000    0.0000000    0.0000000
C       -1.8314003193     0.9004763759    -1.4902148870  0.00    0.0000000    0.0000000    0.0000000
H       -1.1845380898     1.6632703548    -1.9005357281  0.00    0.0000000    0.0000000    0.0000000
H       -2.2372605459     0.1586656414    -2.1645093638  0.00    0.0000000    0.0000000    0.0000000
H       -1.7058535942     1.6250572973     0.4918465217  0.00    0.0000000    0.0000000    0.0000000
C       -2.9579338050    -0.1108638437     0.3909392313  0.00    0.0000000    0.0000000    0.0000000
N       -3.6341214727    -0.9045304679     0.8713014163  0.00    0.0000000    0.0000000    0.0000000
16
E =   263.000000000000
C        2.1525454934     0.2179662818     0.2100131950  0.00    0.0000000    0.0000000    0.0000000
O        1.3557382519     1.1096346967     0.0661978203  0.00    0.0000000    0.0000000    0.0000000
O        1.8065704137    -1.0678162022     0.0170742376  0.00    0.0000000    0.0000000    0.0000000
C        3.5880067925     0.3454569185     0.5989717411  0.00    0.0000000    0.0000000    0.0000000
H        4.0975559299     0.9286610643    -0.1659608303  0.00    0.0000000    0.0000000    0.0000000
H        3.6418975912     0.8923045759     1.5379209932  0.00    0.0000000    0.0000000    0.0000000
H        4.0605366163    -0.6259042888     0.7017169841  0.00    0.0000000    0.0000000    0.0000000
O        0.4555264254    -1.2005503360    -0.3585559635  0.00    0.0000000    0.0000000    0.0000000
H        0.1452347282    -0.2713671480    -0.3675085247  0.00    0.0000000    0.0000000    0.0000000
C       -2.1161651048     0.8921495932    -0.1963505673  0.00    0.0000000    0.0000000    0.0000000
C       -1.8352567650     0.8990182968    -1.4951362938  0.00    0.0000000    0.0000000    0.0000000
H       -1.1979424427     1.6677869615    -1.9091257071  0.00    0.0000000    0.0000000    0.0000000
H       -2.2278759863     0.1462357728    -2.1651351976  0.00    0.0000000    0.0000000    0.0000000
H       -1.7275953645     1.6404693321     0.4818181805  0.00    0.0000000    0.0000000    0.0000000
C       -2.9547304976    -0.1136805955     0.3894019231  0.00    0.0000000    0.0000000    0.0000000
N       -3.6217849964    -0.9130515057     0.8730182434  0.00    0.0000000    0.0000000    0.0000000
16
E =   262.000000000000
C        2.1549594835     0.2172858400     0.2112187257  0.00    0.0000000    0.0000000    0.0000000
O        1.3635225558     1.1139289770     0.0687566654  0.00    0.0000000    0.0000000    0.0000000
O        1.8004373157    -1.0662929735     0.0189832035  0.00    0.0000000    0.0000000    0.0000000
C        3.5919137212     0.3356896065     0.5974978881  0.00    0.0000000    0.0000000    0.0000000
H        4.1039332562     0.9147609952    -0.1689282694  0.00    0.0000000    0.0000000    0.0000000
H        3.6511281613     0.8830557417     1.5358112644  0.00    0.0000000    0.0000000    0.0000000
H        4.0582153325    -0.6386657035     0.7003075626  0.00    0.0000000    0.0000000    0.0000000
O        0.4479104985    -1.1900933278    -0.3543452987  0.00    0.0000000    0.0000000    0.0000000
H        0.1438788408    -0.2588151455    -0.3624659720  0.00    0.0000000    0.0000000    0.0000000
C       -2.1253300856     0.8965335303    -0.2018584545  0.00    0.0000000    0.0000000    0.0000000
C       -1.8389529145     0.8975166609    -1.4994960292  0.00    0.0000000    0.0000000    0.0000000
H       -1.2110199461     1.6721762604    -1.9168072017  0.00    0.0000000    0.0000000    0.0000000
H       -2.2178904344     0.1340476597    -2.1653393968  0.00    0.0000000    0.0000000    0.0000000
H       -1.7505441970     1.6554897026     0.4722840535  0.00    0.0000000    0.0000000    0.0000000
C       -2.9523216781    -0.1165694546     0.3878496272  0.00    0.0000000    0.0000000    0.0000000
N       -3.6104136554    -0.9215155996     0.8744851975  0.00    0.0000000    0.0000000    0.0000000
16
E =   261.000000000000
C        2.1574439839     0.2165510295     0.2123267958  0.00    0.0000000    0.0000000    0.0000000
O        1.3713306215     1.1179903819     0.0708895572  0.00    0.0000000    0.0000000    0.0000000
O        1.7946853147    -1.0648348401     0.0208348311  0.00    0.0000000    0.0000000    0.0000000
C        3.5956680469     0.3261770102     0.5963683188  0.00    0.0000000    0.0000000    0.0000000
H        4.1102027034     0.9012720398    -0.1713650489  0.00    0.0000000    0.0000000    0.0000000
H        3.6597653727     0.8739894186     1.5340823707  0.00    0.0000000    0.0000000    0.0000000
H        4.0559299329    -0.6510203014     0.6993355125  0.00    0.0000000    0.0000000    0.0000000
O        0.4408709649    -1.1799990055    -0.3505404922  0.00    0.0000000    0.0000000    0.0000000
H        0.1428333380    -0.2467787692    -0.3577540844  0.00    0.0000000    0.0000000    0.0000000
C       -2.1351936118     0.9009855562    -0.2072579799  0.00    0.0000000    0.0000000    0.0000000
C       -1.8423082481     0.8960451962    -1.5034099873  0.00    0.0000000    0.0000000    0.0000000
H       -1.2239104878     1.6764838511    -1.9239414717  0.00    0.0000000    0.0000000    0.0000000
H       -2.2066016559     0.1219422583    -2.1649144377  0.00    0.0000000    0.0000000    0.0000000
H       -1.7753010130     1.6706010209     0.4626508837  0.00    0.0000000    0.0000000    0.0000000
C       -2.9503997285    -0.1192743329     0.3863589849  0.00    0.0000000    0.0000000    0.0000000
N       -3.5993201187    -0.9296803692     0.8760773106  0.00    0.0000000    0.0000000    0.0000000
16
E =   260.000000000000
C        2.1599801652     0.2157967200     0.2134743566  0.00    0.0000000    0.0000000    0.0000000
O        1.3790802808     1.1219331040     0.0731340059  0.00    0.0000000    0.0000000    0.0000000
O        1.7891706212    -1.0634193711     0.0224584400  0.00    0.0000000    0.0000000    0.0000000
C        3.5993990476     0.3168084859     0.5954917563  0.00    0.0000000    0.0000000    0.0000000
H        4.1164512862     0.8879968525    -0.1734693012  0.00    0.0000000    0.0000000    0.0000000
H        3.6681775501     0.8650881510     1.5326096508  0.00    0.0000000    0.0000000    0.0000000
H        4.0537481577    -0.6631442144     0.6986776476  0.00    0.0000000    0.0000000    0.0000000
O        0.4341249007    -1.1700573106    -0.3471293251  0.00    0.0000000    0.0000000    0.0000000
H        0.1419392749    -0.2349262148    -0.3532477886  0.00    0.0000000    0.0000000    0.0000000
C       -2.1452244515     0.9055250636    -0.2126997411  0.00    0.0000000    0.0000000    0.0000000
C       -1.8456734527     0.8943472872    -1.5072960844  0.00    0.0000000    0.0000000    0.0000000
H       -1.2367387900     1.6804677386    -1.9312242640  0.00    0.0000000    0.0000000    0.0000000
H       -2.1952068282     0.1094405295    -2.1642350532  0.00    0.0000000    0.0000000    0.0000000
H       -1.8003930605     1.6859605431     0.4527882810  0.00    0.0000000    0.0000000    0.0000000
C       -2.9487243751    -0.1217752719     0.3849647742  0.00    0.0000000    0.0000000    0.0000000
N       -3.5884157262    -0.9376457135     0.8778896277  0.00    0.0000000    0.0000000    0.0000000
16
E =   259.000000000000
C        2.1629865682     0.2151308082     0.2147538399  0.00    0.0000000    0.0000000    0.0000000
O        1.3875803354     1.1262166553     0.0759379968  0.00    0.0000000    0.0000000    0.0000000
O        1.7837755292    -1.0616562815     0.0238051197  0.00    0.0000000    0.0000000    0.0000000
C        3.6036060855     0.3069292303     0.5945265139  0.00    0.0000000    0.0000000    0.0000000
H        4.1232747529     0.8739649708    -0.1757502131  0.00    0.0000000    0.0000000    0.0000000
H        3.6774691858     0.8555597985     1.5310405541  0.00    0.0000000    0.0000000    0.0000000
H        4.0516050827    -0.6759444363     0.6978457228  0.00    0.0000000    0.0000000    0.0000000
O        0.4275407576    -1.1593138273    -0.3438799469  0.00    0.0000000    0.0000000    0.0000000
H        0.1414500995    -0.2222765412    -0.3487076184  0.00    0.0000000    0.0000000    0.0000000
C       -2.1554370251     0.9091495582    -0.2182935815  0.00    0.0000000    0.0000000    0.0000000
C       -1.8494886761     0.8919922019    -1.5113389369  0.00    0.0000000    0.0000000    0.0000000
H       -1.2496566737     1.6831909299    -1.9387200552  0.00    0.0000000    0.0000000    0.0000000
H       -2.1848488347     0.0970857906    -2.1636340647  0.00    0.0000000    0.0000000    0.0000000
H       -1.8250456783     1.6995831918     0.4426513769  0.00    0.0000000    0.0000000    0.0000000
C       -2.9476214605    -0.1244824768     0.3835915418  0.00    0.0000000    0.0000000    0.0000000
N       -3.5785560247    -0.9451301233     0.8798441313  0.00    0.0000000    0.0000000    0.0000000
16
E =   258.000000000000
C        2.1659841101     0.2144761468     0.2160939542  0.00    0.0000000    0.0000000    0.0000000
O        1.3961054043     1.1304825361     0.0789746576  0.00    0.0000000    0.0000000    0.0000000
O        1.7784449551    -1.0597898545     0.0249180889  0.00    0.0000000    0.0000000    0.0000000
C        3.6077166313     0.2969847243     0.5936998588  0.00    0.0000000    0.0000000    0.0000000
H        4.1300103425     0.8599039068    -0.1778365743  0.00    0.0000000    0.0000000    0.0000000
H        3.6866393047     0.8458696205     1.5296466389  0.00    0.0000000    0.0000000    0.0000000
H        4.0493193475    -0.6887595563     0.6970866371  0.00    0.0000000    0.0000000    0.0000000
O        0.4211034994    -1.1484556239    -0.3409399756  0.00    0.0000000    0.0000000    0.0000000
H        0.1410560723    -0.2095905165    -0.3443083127  0.00    0.0000000    0.0000000    0.0000000
C       -2.1657299705     0.9125384924    -0.2240044894  0.00    0.0000000    0.0000000    0.0000000
C       -1.8532383802     0.8893455570    -1.5153990615  0.00    0.0000000    0.0000000    0.0000000
H       -1.2625007779     1.6854488470    -1.9463342949  0.00    0.0000000    0.0000000    0.0000000
H       -2.1742886778     0.0846132599    -2.1628750204  0.00    0.0000000    0.0000000    0.0000000
H       -1.8498672937     1.7128159920     0.4322269003  0.00    0.0000000    0.0000000    0.0000000
C       -2.9466032199    -0.1271220334     0.3822882576  0.00    0.0000000    0.0000000    0.0000000
N       -3.5687798998    -0.9523209149     0.8820337676  0.00    0.0000000    0.0000000    0.0000000
16
E =   257.000000000000
C        2.1689127571     0.2138229697     0.2174409245  0.00    0.0000000    0.0000000    0.0000000
O        1.4045078126     1.1346578930     0.0820522522  0.00    0.0000000    0.0000000    0.0000000
O        1.7732014412    -1.0579006714     0.0258785698  0.00    0.0000000    0.0000000    0.0000000
C        3.6116620792     0.2871210845     0.5930315382  0.00    0.0000000    0.0000000    0.0000000
H        4.1365773842     0.8460313345    -0.1796490010  0.00    0.0000000    0.0000000    0.0000000
H        3.6954977878     0.8361281502     1.5284699741  0.00    0.0000000    0.0000000    0.0000000
H        4.0469146346    -0.7014483385     0.6964324389  0.00    0.0000000    0.0000000    0.0000000
O        0.4148524684    -1.1376927940    -0.3383039325  0.00    0.0000000    0.0000000    0.0000000
H        0.1407151494    -0.1970719967    -0.3400475304  0.00    0.0000000    0.0000000    0.0000000
C       -2.1761356714     0.9158200285    -0.2297531235  0.00    0.0000000    0.0000000    0.0000000
C       -1.8567738057     0.8865761124    -1.5193504905  0.00    0.0000000    0.0000000    0.0000000
H       -1.2752321596     1.6874346040    -1.9539311889  0.00    0.0000000    0.0000000    0.0000000
H       -2.1630709237     0.0720813033    -2.1617491271  0.00    0.0000000    0.0000000    0.0000000
H       -1.8752113655     1.7258397006     0.4215024165  0.00    0.0000000    0.0000000    0.0000000
C       -2.9456137257    -0.1296771694     0.3810687025  0.00    0.0000000    0.0000000    0.0000000
N       -3.5590161304    -0.9592389701     0.8843847091  0.00    0.0000000    0.0000000    0.0000000
16
E =   256.000000000000
C        2.1719159636     0.2131802633     0.2188130189  0.00    0.0000000    0.0000000    0.0000000
O        1.4130096876     1.1387895294     0.0852373588  0.00    0.0000000    0.0000000    0.0000000
O        1.7680978699    -1.0559321978     0.0267127908  0.00    0.0000000    0.0000000    0.0000000
C        3.6156272706     0.2772273143     0.5924048795  0.00    0.0000000    0.0000000    0.0000000
H        4.1431507848     0.8321531788    -0.1813766785  0.00    0.0000000    0.0000000    0.0000000
H        3.7044060087     0.8262417323     1.5273673294  0.00    0.0000000    0.0000000    0.0000000
H        4.0445119551    -0.7141328083     0.6957516317  0.00    0.0000000    0.0000000    0.0000000
O        0.4088196468    -1.1268368000    -0.3358320006  0.00    0.0000000    0.0000000    0.0000000
H        0.1405278545    -0.1845296635    -0.3357754803  0.00    0.0000000    0.0000000    0.0000000
C       -2.1867005204     0.9188924006    -0.2355332624  0.00    0.0000000    0.0000000    0.0000000
C       -1.8603143303     0.8836262522    -1.5232284423  0.00    0.0000000    0.0000000    0.0000000
H       -1.2879467346     1.6890390913    -1.9615193767  0.00    0.0000000    0.0000000    0.0000000
H       -2.1517465148     0.0595904721    -2.1604033962  0.00    0.0000000    0.0000000    0.0000000
H       -1.9007844163     1.7384353659     0.4105667894  0.00    0.0000000    0.0000000    0.0000000
C       -2.9448236101    -0.1321975744     0.3798870668  0.00    0.0000000    0.0000000    0.0000000
N       -3.5495517857    -0.9659188462     0.8868071750  0.00    0.0000000    0.0000000    0.0000000
16
E =   255.000000000000
C        2.1750362020     0.2125178595     0.2201756154  0.00    0.0000000    0.0000000    0.0000000
O        1.4215254037     1.1427674262     0.0885153823  0.00    0.0000000    0.0000000    0.0000000
O        1.7632974243    -1.0539569707     0.0274096146  0.00    0.0000000    0.0000000    0.0000000
C        3.6195885767     0.2674740565     0.5918032490  0.00    0.0000000    0.0000000    0.0000000
H        4.1496299079     0.8185150670    -0.1830442610  0.00    0.0000000    0.0000000    0.0000000
H        3.7132155671     0.8163991708     1.5263171232  0.00    0.0000000    0.0000000    0.0000000
H        4.0422146950    -0.7265678608     0.6950441612  0.00    0.0000000    0.0000000    0.0000000
O        0.4031943790    -1.1161724414    -0.3335346384  0.00    0.0000000    0.0000000    0.0000000
H        0.1405661323    -0.1723075251    -0.3315077327  0.00    0.0000000    0.0000000    0.0000000
C       -2.1976889941     0.9218281148    -0.2413555362  0.00    0.0000000    0.0000000    0.0000000
C       -1.8637725260     0.8806381007    -1.5269166543  0.00    0.0000000    0.0000000    0.0000000
H       -1.3006065216     1.6903930981    -1.9689497363  0.00    0.0000000    0.0000000    0.0000000
H       -2.1398052895     0.0473264586    -2.1586051442  0.00    0.0000000    0.0000000    0.0000000
H       -1.9273253826     1.7506573998     0.3992801148  0.00    0.0000000    0.0000000    0.0000000
C       -2.9444066331    -0.1345666504     0.3787286803  0.00    0.0000000    0.0000000    0.0000000
N       -3.5403880466    -0.9722820169     0.8892955013  0.00    0.0000000    0.0000000    0.0000000
16
E =   254.000000000000
C        2.1784018420     0.2118712914     0.2215710593  0.00    0.0000000    0.0000000    0.0000000
O        1.4302617220     1.1467669275     0.0920730368  0.00    0.0000000    0.0000000    0.0000000
O        1.7587706977    -1.0519329006     0.0279504025  0.00    0.0000000    0.0000000    0.0000000
C        3.6238458294     0.2577504855     0.5910620781  0.00    0.0000000    0.0000000    0.0000000
H        4.1562821420     0.8049352406    -0.1848979117  0.00    0.0000000    0.0000000    0.0000000
H        3.7224060005     0.8065880404     1.5251266802  0.00    0.0000000    0.0000000    0.0000000
H        4.0402412767    -0.7389527056     0.6941277638  0.00    0.0000000    0.0000000    0.0000000
O        0.3978130544    -1.1054460722    -0.3312733553  0.00    0.0000000    0.0000000    0.0000000
H        0.1407999093    -0.1600324866    -0.3270932736  0.00    0.0000000    0.0000000    0.0000000
C       -2.2087861182     0.9246112698    -0.2471488785  0.00    0.0000000    0.0000000    0.0000000
C       -1.8673899349     0.8773643185    -1.5305450690  0.00    0.0000000    0.0000000    0.0000000
H       -1.3132443475     1.6913143718    -1.9764177061  0.00    0.0000000    0.0000000    0.0000000
H       -2.1282448008     0.0348017695    -2.1566492670  0.00    0.0000000    0.0000000    0.0000000
H       -1.9537528637     1.7626683203     0.3879779589  0.00    0.0000000    0.0000000    0.0000000
C       -2.9444415662    -0.1368902903     0.3775797188  0.00    0.0000000    0.0000000    0.0000000
N       -3.5319741904    -0.9784475259     0.8917116194  0.00    0.0000000    0.0000000    0.0000000
16
E =   253.000000000000
C        2.1826148630     0.2113741896     0.2230070914  0.00    0.0000000    0.0000000    0.0000000
O        1.4402748238     1.1512190412     0.0961233910  0.00    0.0000000    0.0000000    0.0000000
O        1.7545046605    -1.0494828654     0.0284754037  0.00    0.0000000    0.0000000    0.0000000
C        3.6290395075     0.2473849377     0.5897896141  0.00    0.0000000    0.0000000    0.0000000
H        4.1637970808     0.7904640950    -0.1874636365  0.00    0.0000000    0.0000000    0.0000000
H        3.7332378760     0.7959331970     1.5234049103  0.00    0.0000000    0.0000000    0.0000000
H        4.0386869503    -0.7521668474     0.6924171195  0.00    0.0000000    0.0000000    0.0000000
O        0.3926445376    -1.0936720101    -0.3285849984  0.00    0.0000000    0.0000000    0.0000000
H        0.1416797022    -0.1466790730    -0.3222125158  0.00    0.0000000    0.0000000    0.0000000
C       -2.2200658133     0.9262382951    -0.2529100996  0.00    0.0000000    0.0000000    0.0000000
C       -1.8718488963     0.8735705879    -1.5342821036  0.00    0.0000000    0.0000000    0.0000000
H       -1.3258359838     1.6909915736    -1.9837888300  0.00    0.0000000    0.0000000    0.0000000
H       -2.1190188437     0.0230196722    -2.1550954498  0.00    0.0000000    0.0000000    0.0000000
H       -1.9788998804     1.7722829490     0.3769826361  0.00    0.0000000    0.0000000    0.0000000
C       -2.9456071804    -0.1395632152     0.3762598626  0.00    0.0000000    0.0000000    0.0000000
N       -3.5254258132    -0.9843388240     0.8938410193  0.00    0.0000000    0.0000000    0.0000000
16
E =   252.000000000000
C        2.1870882866     0.2109097248     0.2244470128  0.00    0.0000000    0.0000000    0.0000000
O        1.4505759468     1.1557174347     0.1004315233  0.00    0.0000000    0.0000000    0.0000000
O        1.7504164195    -1.0468907423     0.0289181947  0.00    0.0000000    0.0000000    0.0000000
C        3.6344765404     0.2369277118     0.5882319000  0.00    0.0000000    0.0000000    0.0000000
H        4.1713963330     0.7759642191    -0.1903617323  0.00    0.0000000    0.0000000    0.0000000
H        3.7445351230     0.7850239611     1.5214309673  0.00    0.0000000    0.0000000    0.0000000
H        4.0373379950    -0.7654520466     0.6902144100  0.00    0.0000000    0.0000000    0.0000000
O        0.3876564481    -1.0816685923    -0.3257530537  0.00    0.0000000    0.0000000    0.0000000
H        0.1427753997    -0.1331275229    -0.3170116211  0.00    0.0000000    0.0000000    0.0000000
C       -2.2314717847     0.9275110649    -0.2586683732  0.00    0.0000000    0.0000000    0.0000000
C       -1.8763471445     0.8695531833    -1.5379277760  0.00    0.0000000    0.0000000    0.0000000
H       -1.3381697155     1.6901610086    -1.9910165225  0.00    0.0000000    0.0000000    0.0000000
H       -2.1101196313     0.0114240723    -2.1534773701  0.00    0.0000000    0.0000000    0.0000000
H       -2.0038837810     1.7811297871     0.3659960419  0.00    0.0000000    0.0000000    0.0000000
C       -2.9472392728    -0.1422739630     0.3748846097  0.00    0.0000000    0.0000000    0.0000000
N       -3.5195822731    -0.9900390417     0.8958526191  0.00    0.0000000    0.0000000    0.0000000
16
E =   251.000000000000
C        2.1917153772     0.2104813750     0.2259065622  0.00    0.0000000    0.0000000    0.0000000
O        1.4610441247     1.1602341988     0.1051546750  0.00    0.0000000    0.0000000    0.0000000
O        1.7464620817    -1.0441583581     0.0291781429  0.00    0.0000000    0.0000000    0.0000000
C        3.6400859074     0.2264219085     0.5863684161  0.00    0.0000000    0.0000000    0.0000000
H        4.1789714407     0.7614667313    -0.1936325928  0.00    0.0000000    0.0000000    0.0000000
H        3.7562474843     0.7738878869     1.5191821423  0.00    0.0000000    0.0000000    0.0000000
H        4.0361136192    -0.7787745459     0.6874921877  0.00    0.0000000    0.0000000    0.0000000
O        0.3828044436    -1.0694262194    -0.3228403541  0.00    0.0000000    0.0000000    0.0000000
H        0.1440241952    -0.1193785673    -0.3113855813  0.00    0.0000000    0.0000000    0.0000000
C       -2.2428645095     0.9284078446    -0.2644613863  0.00    0.0000000    0.0000000    0.0000000
C       -1.8807790905     0.8652201145    -1.5415184645  0.00    0.0000000    0.0000000    0.0000000
H       -1.3501437254     1.6887431378    -1.9981834527  0.00    0.0000000    0.0000000    0.0000000
H       -2.1013642032    -0.0001491761    -2.1517417346  0.00    0.0000000    0.0000000    0.0000000
H       -2.0286247329     1.7892632599     0.3549277848  0.00    0.0000000    0.0000000    0.0000000
C       -2.9492143227    -0.1449996859     0.3734666748  0.00    0.0000000    0.0000000    0.0000000
N       -3.5143727650    -0.9954801710     0.8978178137  0.00    0.0000000    0.0000000    0.0000000
16
E =   250.000000000000
C        2.1965181133     0.2100911538     0.2273849335  0.00    0.0000000    0.0000000    0.0000000
O        1.4717010863     1.1647637222     0.1102708614  0.00    0.0000000    0.0000000    0.0000000
O        1.7426729571    -1.0412811161     0.0292473348  0.00    0.0000000    0.0000000    0.0000000
C        3.6458760418     0.2158632528     0.5842219873  0.00    0.0000000    0.0000000    0.0000000
H        4.1865323491     0.7469307495    -0.1972834929  0.00    0.0000000    0.0000000    0.0000000
H        3.7683486360     0.7625998170     1.5166404993  0.00    0.0000000    0.0000000    0.0000000
H        4.0350392854    -0.7921215627     0.6843461749  0.00    0.0000000    0.0000000    0.0000000
O        0.3781329999    -1.0569183185    -0.3199047478  0.00    0.0000000    0.0000000    0.0000000
H        0.1454632479    -0.1054150942    -0.3052914616  0.00    0.0000000    0.0000000    0.0000000
C       -2.2542685958     0.9289434079    -0.2702644935  0.00    0.0000000    0.0000000    0.0000000
C       -1.8851069862     0.8605220676    -1.5450260018  0.00    0.0000000    0.0000000    0.0000000
H       -1.3616882761     1.6866722578    -2.0052395441  0.00    0.0000000    0.0000000    0.0000000
H       -2.0927953920    -0.0117735662    -2.1498951823  0.00    0.0000000    0.0000000    0.0000000
H       -2.0530744341     1.7967289444     0.3437807818  0.00    0.0000000    0.0000000    0.0000000
C       -2.9516109066    -0.1477356338     0.3720204335  0.00    0.0000000    0.0000000    0.0000000
N       -3.5098873823    -1.0006617807     0.8997488394  0.00    0.0000000    0.0000000    0.0000000
16
E =   249.000000000000
C        2.2014191526     0.2096859238     0.2288905075  0.00    0.0000000    0.0000000    0.0000000
O        1.4823854392     1.1691635531     0.1157641035  0.00    0.0000000    0.0000000    0.0000000
O        1.7391003093    -1.0383108449     0.0290328761  0.00    0.0000000    0.0000000    0.0000000
C        3.6516669811     0.2053681090     0.5819568028  0.00    0.0000000    0.0000000    0.0000000
H        4.1939729234     0.7324485537    -0.2011137924  0.00    0.0000000    0.0000000    0.0000000
H        3.7804885768     0.7513712371     1.5139181762  0.00    0.0000000    0.0000000    0.0000000
H        4.0339929948    -0.8052945539     0.6811095743  0.00    0.0000000    0.0000000    0.0000000
O        0.3737450424    -1.0442691462    -0.3171457484  0.00    0.0000000    0.0000000    0.0000000
H        0.1471445797    -0.0914119049    -0.2987505322  0.00    0.0000000    0.0000000    0.0000000
C       -2.2657871788     0.9291876587    -0.2761456535  0.00    0.0000000    0.0000000    0.0000000
C       -1.8892435790     0.8555167318    -1.5484271703  0.00    0.0000000    0.0000000    0.0000000
H       -1.3728345177     1.6840251082    -2.0122192348  0.00    0.0000000    0.0000000    0.0000000
H       -2.0839034203    -0.0234515182    -2.1477255052  0.00    0.0000000    0.0000000    0.0000000
H       -2.0777203283     1.8036742134     0.3323017622  0.00    0.0000000    0.0000000    0.0000000
C       -2.9543535217    -0.1504033263     0.3705946770  0.00    0.0000000    0.0000000    0.0000000
N       -3.5059098890    -1.0054904614     0.9018069830  0.00    0.0000000    0.0000000    0.0000000
16
E =   248.000000000000
C        2.2064440831     0.2092972832     0.2304142274  0.00    0.0000000    0.0000000    0.0000000
O        1.4931415039     1.1735346563     0.1215032915  0.00    0.0000000    0.0000000    0.0000000
O        1.7357546325    -1.0352853429     0.0285730274  0.00    0.0000000    0.0000000    0.0000000
C        3.6575786454     0.1949714816     0.5796952379  0.00    0.0000000    0.0000000    0.0000000
H        4.2014851881     0.7179942256    -0.2050344905  0.00    0.0000000    0.0000000    0.0000000
H        3.7927518899     0.7403433042     1.5111202661  0.00    0.0000000    0.0000000    0.0000000
H        4.0331319658    -0.8183481451     0.6779639009  0.00    0.0000000    0.0000000    0.0000000
O        0.3695915467    -1.0315831495    -0.3146420090  0.00    0.0000000    0.0000000    0.0000000
H        0.1489730349    -0.0774166373    -0.2920324353  0.00    0.0000000    0.0000000    0.0000000
C       -2.2772825959     0.9292581458    -0.2819816883  0.00    0.0000000    0.0000000    0.0000000
C       -1.8932981658     0.8501586281    -1.5517213567  0.00    0.0000000    0.0000000    0.0000000
H       -1.3837762320     1.6809074777    -2.0191757113  0.00    0.0000000    0.0000000    0.0000000
H       -2.0750189213    -0.0355215962    -2.1453451695  0.00    0.0000000    0.0000000    0.0000000
H       -2.1022837486     1.8104743149     0.3207834407  0.00    0.0000000    0.0000000    0.0000000
C       -2.9574265459    -0.1529973526     0.3692491909  0.00    0.0000000    0.0000000    0.0000000
N       -3.5026160779    -1.0100537971     0.9039167904  0.00    0.0000000    0.0000000    0.0000000
16
E =   247.000000000000
C        2.2120203846     0.2089606891     0.2319723103  0.00    0.0000000    0.0000000    0.0000000
O        1.5046315136     1.1780380495     0.1274956569  0.00    0.0000000    0.0000000    0.0000000
O        1.7327693552    -1.0320408510     0.0280075315  0.00    0.0000000    0.0000000    0.0000000
C        3.6639636173     0.1843682841     0.5772728386  0.00    0.0000000    0.0000000    0.0000000
H        4.2093960855     0.7031322296    -0.2092373663  0.00    0.0000000    0.0000000    0.0000000
H        3.8057074982     0.7291191658     1.5080603665  0.00    0.0000000    0.0000000    0.0000000
H        4.0325357275    -0.8315906978     0.6747355437  0.00    0.0000000    0.0000000    0.0000000
O        0.3658959981    -1.0183686975    -0.3121576111  0.00    0.0000000    0.0000000    0.0000000
H        0.1514572517    -0.0629052374    -0.2850844291  0.00    0.0000000    0.0000000    0.0000000
C       -2.2888529254     0.9286380178    -0.2877318607  0.00    0.0000000    0.0000000    0.0000000
C       -1.8979105501     0.8444221260    -1.5549991037  0.00    0.0000000    0.0000000    0.0000000
H       -1.3945306498     1.6769151898    -2.0259674790  0.00    0.0000000    0.0000000    0.0000000
H       -2.0677621749    -0.0472270129    -2.1431408641  0.00    0.0000000    0.0000000    0.0000000
H       -2.1258011291     1.8158393952     0.3095387524  0.00    0.0000000    0.0000000    0.0000000
C       -2.9613723075    -0.1557352515     0.3678648041  0.00    0.0000000    0.0000000    0.0000000
N       -3.5007995077    -1.0142895986     0.9059439429  0.00    0.0000000    0.0000000    0.0000000
16
E =   246.000000000000
C        2.2177556678     0.2086420999     0.2335611119  0.00    0.0000000    0.0000000    0.0000000
O        1.5162883137     1.1824979956     0.1337611871  0.00    0.0000000    0.0000000    0.0000000
O        1.7300042152    -1.0286795234     0.0272357869  0.00    0.0000000    0.0000000    0.0000000
C        3.6704439523     0.1737757555     0.5748111957  0.00    0.0000000    0.0000000    0.0000000
H        4.2173244961     0.6881246631    -0.2136171960  0.00    0.0000000    0.0000000    0.0000000
H        3.8188164920     0.7180123712     1.5048419684  0.00    0.0000000    0.0000000    0.0000000
H        4.0319760349    -0.8447707391     0.6716238077  0.00    0.0000000    0.0000000    0.0000000
O        0.3624849744    -1.0050107097    -0.3098903430  0.00    0.0000000    0.0000000    0.0000000
H        0.1542298000    -0.0483239259    -0.2780920107  0.00    0.0000000    0.0000000    0.0000000
C       -2.3004717657     0.9277468861    -0.2934753871  0.00    0.0000000    0.0000000    0.0000000
C       -1.9025325819     0.8383600637    -1.5581935796  0.00    0.0000000    0.0000000    0.0000000
H       -1.4050054249     1.6723580957    -2.0327143293  0.00    0.0000000    0.0000000    0.0000000
H       -2.0607637060    -0.0590443072    -2.1407484118  0.00    0.0000000    0.0000000    0.0000000
H       -2.1491077846     1.8207059333     0.2982092887  0.00    0.0000000    0.0000000    0.0000000
C       -2.9657011567    -0.1584217059     0.3665232940  0.00    0.0000000    0.0000000    0.0000000
N       -3.4996420273    -1.0182532625     0.9080379999  0.00    0.0000000    0.0000000    0.0000000
16
E =   245.000000000000
C        2.2236420245     0.2083591037     0.2351723011  0.00    0.0000000    0.0000000    0.0000000
O        1.5281237036     1.1869528273     0.1402590007  0.00    0.0000000    0.0000000    0.0000000
O        1.7274220428    -1.0251895627     0.0262542184  0.00    0.0000000    0.0000000    0.0000000
C        3.6770052626     0.1631765010     0.5722823630  0.00    0.0000000    0.0000000    0.0000000
H        4.2252780755     0.6729086387    -0.2181938258  0.00    0.0000000    0.0000000    0.0000000
H        3.8321053576     0.7069987380     1.5014275663  0.00    0.0000000    0.0000000    0.0000000
H        4.0314311648    -0.8579173609     0.6685909654  0.00    0.0000000    0.0000000    0.0000000
O        0.3593368949    -0.9914734759    -0.3077900112  0.00    0.0000000    0.0000000    0.0000000
H        0.1572635983    -0.0336520137    -0.2710787582  0.00    0.0000000    0.0000000    0.0000000
C       -2.3120672261     0.9265541266    -0.2991734587  0.00    0.0000000    0.0000000    0.0000000
C       -1.9070938041     0.8319580867    -1.5612643277  0.00    0.0000000    0.0000000    0.0000000
H       -1.4151095392     1.6671887749    -2.0393641667  0.00    0.0000000    0.0000000    0.0000000
H       -2.0539802870    -0.0710031909    -2.1381295015  0.00    0.0000000    0.0000000    0.0000000
H       -2.1720943092     1.8250514237     0.2868427033  0.00    0.0000000    0.0000000    0.0000000
C       -2.9704169866    -0.1610988247     0.3652308093  0.00    0.0000000    0.0000000    0.0000000
N       -3.4992060896    -1.0219542900     0.9101488771  0.00    0.0000000    0.0000000    0.0000000
16
E =   244.000000000000
C        2.2297387116     0.2081302271     0.2367914340  0.00    0.0000000    0.0000000    0.0000000
O        1.5402056016     1.1914280915     0.1469535090  0.00    0.0000000    0.0000000    0.0000000
O        1.7250761220    -1.0215496125     0.0251420581  0.00    0.0000000    0.0000000    0.0000000
C        3.6837259072     0.1525539842     0.5696150240  0.00    0.0000000    0.0000000    0.0000000
H        4.2333123187     0.6574807785    -0.2230691756  0.00    0.0000000    0.0000000    0.0000000
H        3.8457258960     0.6960470179     1.4977512848  0.00    0.0000000    0.0000000    0.0000000
H        4.0309434964    -0.8710495858     0.6655473456  0.00    0.0000000    0.0000000    0.0000000
O        0.3564847189    -0.9777809824    -0.3057745167  0.00    0.0000000    0.0000000    0.0000000
H        0.1605929488    -0.0188754606    -0.2640601372  0.00    0.0000000    0.0000000    0.0000000
C       -2.3236274334     0.9250379919    -0.3047788710  0.00    0.0000000    0.0000000    0.0000000
C       -1.9116835883     0.8252495190    -1.5641935761  0.00    0.0000000    0.0000000    0.0000000
H       -1.4248544116     1.6614467591    -2.0458457010  0.00    0.0000000    0.0000000    0.0000000
H       -2.0476491695    -0.0830086264    -2.1353359325  0.00    0.0000000    0.0000000    0.0000000
H       -2.1946432235     1.8288075349     0.2755772849  0.00    0.0000000    0.0000000    0.0000000
C       -2.9756126180    -0.1637747427     0.3639460716  0.00    0.0000000    0.0000000    0.0000000
N       -3.4996507408    -1.0254254323     0.9121944481  0.00    0.0000000    0.0000000    0.0000000
16
E =   243.000000000000
C        2.2360681595     0.2079241973     0.2384517030  0.00    0.0000000    0.0000000    0.0000000
O        1.5525202591     1.1958307670     0.1541049339  0.00    0.0000000    0.0000000    0.0000000
O        1.7230415588    -1.0177398884     0.0237612934  0.00    0.0000000    0.0000000    0.0000000
C        3.6906319415     0.1419704430     0.5667127099  0.00    0.0000000    0.0000000    0.0000000
H        4.2413217564     0.6418613114    -0.2284046810  0.00    0.0000000    0.0000000    0.0000000
H        3.8597215528     0.6852700593     1.4936514313  0.00    0.0000000    0.0000000    0.0000000
H        4.0305858096    -0.8840637369     0.6624363328  0.00    0.0000000    0.0000000    0.0000000
O        0.3539892017    -0.9638980614    -0.3038124464  0.00    0.0000000    0.0000000    0.0000000
H        0.1643154325    -0.0040382065    -0.2569754696  0.00    0.0000000    0.0000000    0.0000000
C       -2.3351698128     0.9231475970    -0.3103728115  0.00    0.0000000    0.0000000    0.0000000
C       -1.9163450970     0.8181568914    -1.5670470548  0.00    0.0000000    0.0000000    0.0000000
H       -1.4342222824     1.6549946529    -2.0522679466  0.00    0.0000000    0.0000000    0.0000000
H       -2.0419063147    -0.0951073302    -2.1323964197  0.00    0.0000000    0.0000000    0.0000000
H       -2.2166470429     1.8318751838     0.2642872191  0.00    0.0000000    0.0000000    0.0000000
C       -2.9813438657    -0.1664264246     0.3626678409  0.00    0.0000000    0.0000000    0.0000000
N       -3.5010642524    -1.0285529423     0.9142224639  0.00    0.0000000    0.0000000    0.0000000
16
E =   242.000000000000
C        2.2426404978     0.2077840053     0.2401713918  0.00    0.0000000    0.0000000    0.0000000
O        1.5650180913     1.2002623055     0.1617668674  0.00    0.0000000    0.0000000    0.0000000
O        1.7212750966    -1.0137964447     0.0221078862  0.00    0.0000000    0.0000000    0.0000000
C        3.6978307963     0.1314315410     0.5635392146  0.00    0.0000000    0.0000000    0.0000000
H        4.2494302445     0.6261282977    -0.2342645226  0.00    0.0000000    0.0000000    0.0000000
H        3.8743237092     0.6746755556     1.4891194191  0.00    0.0000000    0.0000000    0.0000000
H        4.0304833472    -0.8970347544     0.6590937637  0.00    0.0000000    0.0000000    0.0000000
O        0.3517428404    -0.9498471651    -0.3018845927  0.00    0.0000000    0.0000000    0.0000000
H        0.1682521804     0.0109398800    -0.2495867493  0.00    0.0000000    0.0000000    0.0000000
C       -2.3464743754     0.9209021791    -0.3158863068  0.00    0.0000000    0.0000000    0.0000000
C       -1.9211318844     0.8106048116    -1.5699125750  0.00    0.0000000    0.0000000    0.0000000
H       -1.4431849554     1.6477956415    -2.0586726226  0.00    0.0000000    0.0000000    0.0000000
H       -2.0371017126    -0.1074552496    -2.1295992761  0.00    0.0000000    0.0000000    0.0000000
H       -2.2375687729     1.8343574115     0.2532290987  0.00    0.0000000    0.0000000    0.0000000
C       -2.9875504126    -0.1690708056     0.3613944560  0.00    0.0000000    0.0000000    0.0000000
N       -3.5035502149    -1.0313650099     0.9161925344  0.00    0.0000000    0.0000000    0.0000000
16
E =   241.000000000000
C        2.2495912661     0.2077400704     0.2419061251  0.00    0.0000000    0.0000000    0.0000000
O        1.5780402248     1.2048186177     0.1698588018  0.00    0.0000000    0.0000000    0.0000000
O        1.7197269804    -1.0095690067     0.0203309310  0.00    0.0000000    0.0000000    0.0000000
C        3.7053589748     0.1207709831     0.5598992833  0.00    0.0000000    0.0000000    0.0000000
H        4.2576002943     0.6100412864    -0.2408489151  0.00    0.0000000    0.0000000    0.0000000
H        3.8896561564     0.6639476411     1.4839573201  0.00    0.0000000    0.0000000    0.0000000
H        4.0305637809    -0.9100934234     0.6553323763  0.00    0.0000000    0.0000000    0.0000000
O        0.3497378802    -0.9353306916    -0.2997015087  0.00    0.0000000    0.0000000    0.0000000
H        0.1726479662     0.0263247423    -0.2420547972  0.00    0.0000000    0.0000000    0.0000000
C       -2.3573478075     0.9179665438    -0.3212165743  0.00    0.0000000    0.0000000    0.0000000
C       -1.9262187161     0.8026156948    -1.5727951649  0.00    0.0000000    0.0000000    0.0000000
H       -1.4515329966     1.6396934662    -2.0648888040  0.00    0.0000000    0.0000000    0.0000000
H       -2.0341112001    -0.1196093499    -2.1271536711  0.00    0.0000000    0.0000000    0.0000000
H       -2.2565246534     1.8355035629     0.2427171651  0.00    0.0000000    0.0000000    0.0000000
C       -2.9943951037    -0.1718575062     0.3600582468  0.00    0.0000000    0.0000000    0.0000000
N       -3.5074906473    -1.0339060772     0.9179092123  0.00    0.0000000    0.0000000    0.0000000
16
E =   240.000000000000
C        2.2566582074     0.2077942930     0.2437020761  0.00    0.0000000    0.0000000    0.0000000
O        1.5912276072     1.2094838253     0.1786286882  0.00    0.0000000    0.0000000    0.0000000
O        1.7182617741    -1.0050894059     0.0182704553  0.00    0.0000000    0.0000000    0.0000000
C        3.7130376574     0.1100497672     0.5557473694  0.00    0.0000000    0.0000000    0.0000000
H        4.2655605661     0.5937045699    -0.2482538756  0.00    0.0000000    0.0000000    0.0000000
H        3.9056436727     0.6531808882     1.4781054899  0.00    0.0000000    0.0000000    0.0000000
H        4.0306741538    -0.9231955708     0.6510287843  0.00    0.0000000    0.0000000    0.0000000
O        0.3478169994    -0.9204379048    -0.2973758372  0.00    0.0000000    0.0000000    0.0000000
H        0.1771932438     0.0420747946    -0.2343589882  0.00    0.0000000    0.0000000    0.0000000
C       -2.3675630395     0.9144402891    -0.3264507325  0.00    0.0000000    0.0000000    0.0000000
C       -1.9312736461     0.7940461768    -1.5757234101  0.00    0.0000000    0.0000000    0.0000000
H       -1.4590810743     1.6306172058    -2.0710576612  0.00    0.0000000    0.0000000    0.0000000
H       -2.0323784683    -0.1319208783    -2.1250106599  0.00    0.0000000    0.0000000    0.0000000
H       -2.2735238115     1.8356507094     0.2325753420  0.00    0.0000000    0.0000000    0.0000000
C       -3.0015512312    -0.1747067899     0.3587011270  0.00    0.0000000    0.0000000    0.0000000
N       -3.5125167829    -1.0361128369     0.9195013121  0.00    0.0000000    0.0000000    0.0000000
16
E =   239.000000000000
C        2.2637381852     0.2079454478     0.2456302019  0.00    0.0000000    0.0000000    0.0000000
O        1.6043853530     1.2141351525     0.1884909566  0.00    0.0000000    0.0000000    0.0000000
O        1.7168660919    -1.0003196925     0.0156877986  0.00    0.0000000    0.0000000    0.0000000
C        3.7207691535     0.0993774542     0.5510223577  0.00    0.0000000    0.0000000    0.0000000
H        4.2731278389     0.5771620868    -0.2566406215  0.00    0.0000000    0.0000000    0.0000000
H        3.9222069490     0.6426157318     1.4713962804  0.00    0.0000000    0.0000000    0.0000000
H        4.0308065178    -0.9361826091     0.6462465689  0.00    0.0000000    0.0000000    0.0000000
O        0.3459503102    -0.9052027583    -0.2950717440  0.00    0.0000000    0.0000000    0.0000000
H        0.1817093282     0.0579888633    -0.2261248395  0.00    0.0000000    0.0000000    0.0000000
C       -2.3769062134     0.9102967855    -0.3316621258  0.00    0.0000000    0.0000000    0.0000000
C       -1.9362339697     0.7847017696    -1.5788575602  0.00    0.0000000    0.0000000    0.0000000
H       -1.4656857669     1.6202990399    -2.0773910781  0.00    0.0000000    0.0000000    0.0000000
H       -2.0319899366    -0.1446604848    -2.1232400712  0.00    0.0000000    0.0000000    0.0000000
H       -2.2881534384     1.8348534153     0.2226424502  0.00    0.0000000    0.0000000    0.0000000
C       -3.0088883619    -0.1775453007     0.3573658488  0.00    0.0000000    0.0000000    0.0000000
N       -3.5185348548    -1.0377983801     0.9211347995  0.00    0.0000000    0.0000000    0.0000000
16
E =   238.000000000000
C        2.2707931428     0.2082160836     0.2476928383  0.00    0.0000000    0.0000000    0.0000000
O        1.6174616047     1.2188318327     0.1992480988  0.00    0.0000000    0.0000000    0.0000000
O        1.7155091157    -0.9952994064     0.0127629029  0.00    0.0000000    0.0000000    0.0000000
C        3.7285033588     0.0887711589     0.5456806322  0.00    0.0000000    0.0000000    0.0000000
H        4.2801795601     0.5604522714    -0.2660905380  0.00    0.0000000    0.0000000    0.0000000
H        3.9393878279     0.6321781717     1.4637785837  0.00    0.0000000    0.0000000    0.0000000
H        4.0309114646    -0.9490702008     0.6408500247  0.00    0.0000000    0.0000000    0.0000000
O        0.3441317248    -0.8897698423    -0.2926949760  0.00    0.0000000    0.0000000    0.0000000
H        0.1861577722     0.0740235450    -0.2176514966  0.00    0.0000000    0.0000000    0.0000000
C       -2.3852988085     0.9055722241    -0.3367752642  0.00    0.0000000    0.0000000    0.0000000
C       -1.9411054790     0.7747509116    -1.5821386022  0.00    0.0000000    0.0000000    0.0000000
H       -1.4713547103     1.6089358810    -2.0838007875  0.00    0.0000000    0.0000000    0.0000000
H       -2.0330226897    -0.1576274616    -2.1219410388  0.00    0.0000000    0.0000000    0.0000000
H       -2.3003005350     1.8330948811     0.2131129013  0.00    0.0000000    0.0000000    0.0000000
C       -3.0163216368    -0.1803911184     0.3560334832  0.00    0.0000000    0.0000000    0.0000000
N       -3.5254929095    -1.0390346124     0.9226859889  0.00    0.0000000    0.0000000    0.0000000
16
E =   237.000000000000
C        2.2776347222     0.2085765583     0.2499662174  0.00    0.0000000    0.0000000    0.0000000
O        1.6301803805     1.2232976223     0.2114382770  0.00    0.0000000    0.0000000    0.0000000
O        1.7142018296    -0.9899357849     0.0091533940  0.00    0.0000000    0.0000000    0.0000000
C        3.7360382453     0.0783870626     0.5397243944  0.00    0.0000000    0.0000000    0.0000000
H        4.2864043932     0.5436019625    -0.2767054407  0.00    0.0000000    0.0000000    0.0000000
H        3.9569330562     0.6222562087     1.4550889197  0.00    0.0000000    0.0000000    0.0000000
H        4.0308476536    -0.9615932428     0.6351155865  0.00    0.0000000    0.0000000    0.0000000
O        0.3423832814    -0.8741898548    -0.2905618380  0.00    0.0000000    0.0000000    0.0000000
H        0.1903563628     0.0899039510    -0.2084949934  0.00    0.0000000    0.0000000    0.0000000
C       -2.3925758345     0.9002978665    -0.3419403356  0.00    0.0000000    0.0000000    0.0000000
C       -1.9457725886     0.7639175896    -1.5857362957  0.00    0.0000000    0.0000000    0.0000000
H       -1.4759651532     1.5961421216    -2.0905975770  0.00    0.0000000    0.0000000    0.0000000
H       -2.0354492299    -0.1712126377    -2.1210717233  0.00    0.0000000    0.0000000    0.0000000
H       -2.3097034172     1.8305115858     0.2036745418  0.00    0.0000000    0.0000000    0.0000000
C       -3.0236770811    -0.1830785910     0.3547867751  0.00    0.0000000    0.0000000    0.0000000
N       -3.5331341743    -1.0395778147     0.9244377537  0.00    0.0000000    0.0000000    0.0000000
16
E =   236.000000000000
C        2.2841487154     0.2090779335     0.2522680992  0.00    0.0000000    0.0000000    0.0000000
O        1.6424928250     1.2279187224     0.2243864327  0.00    0.0000000    0.0000000    0.0000000
O        1.7126214647    -0.9843808360     0.0050395085  0.00    0.0000000    0.0000000    0.0000000
C        3.7433047619     0.0680780797     0.5334193435  0.00    0.0000000    0.0000000    0.0000000
H        4.2921594606     0.5266349784    -0.2878951613  0.00    0.0000000    0.0000000    0.0000000
H        3.9745377105     0.6125185524     1.4458779595  0.00    0.0000000    0.0000000    0.0000000
H        4.0304491021    -0.9740625942     0.6290939284  0.00    0.0000000    0.0000000    0.0000000
O        0.3402861282    -0.8583760472    -0.2885370871  0.00    0.0000000    0.0000000    0.0000000
H        0.1940643448     0.1059232590    -0.1985597443  0.00    0.0000000    0.0000000    0.0000000
C       -2.3983883091     0.8943897681    -0.3469191488  0.00    0.0000000    0.0000000    0.0000000
C       -1.9499438335     0.7524054763    -1.5894749900  0.00    0.0000000    0.0000000    0.0000000
H       -1.4791112065     1.5821495631    -2.0974325111  0.00    0.0000000    0.0000000    0.0000000
H       -2.0390513786    -0.1850537644    -2.1207091884  0.00    0.0000000    0.0000000    0.0000000
H       -2.3158797233     1.8268580139     0.1948122067  0.00    0.0000000    0.0000000    0.0000000
C       -3.0306675096    -0.1857915689     0.3536338046  0.00    0.0000000    0.0000000    0.0000000
N       -3.5412481190    -1.0396589460     0.9262203923  0.00    0.0000000    0.0000000    0.0000000
16
E =   235.000000000000
C        2.2901368820     0.2097933148     0.2543776184  0.00    0.0000000    0.0000000    0.0000000
O        1.6548595796     1.2328558994     0.2366705939  0.00    0.0000000    0.0000000    0.0000000
O        1.7099926628    -0.9783221910     0.0013477193  0.00    0.0000000    0.0000000    0.0000000
C        3.7498026265     0.0574063902     0.5267339704  0.00    0.0000000    0.0000000    0.0000000
H        4.2970195821     0.5092641987    -0.2994181562  0.00    0.0000000    0.0000000    0.0000000
H        3.9916840859     0.6019187897     1.4362972025  0.00    0.0000000    0.0000000    0.0000000
H        4.0288236884    -0.9869535229     0.6224699607  0.00    0.0000000    0.0000000    0.0000000
O        0.3373964264    -0.8416025297    -0.2862219166  0.00    0.0000000    0.0000000    0.0000000
H        0.1975195836     0.1229179386    -0.1889315015  0.00    0.0000000    0.0000000    0.0000000
C       -2.4020568645     0.8876254134    -0.3511331759  0.00    0.0000000    0.0000000    0.0000000
C       -1.9530262004     0.7404871806    -1.5928469523  0.00    0.0000000    0.0000000    0.0000000
H       -1.4797818158     1.5673748207    -2.1032434862  0.00    0.0000000    0.0000000    0.0000000
H       -2.0436494680    -0.1986191181    -2.1208830066  0.00    0.0000000    0.0000000    0.0000000
H       -2.3176975984     1.8216258948     0.1877033513  0.00    0.0000000    0.0000000    0.0000000
C       -3.0369772677    -0.1889736923     0.3524902168  0.00    0.0000000    0.0000000    0.0000000
N       -3.5497832279    -1.0399591043     0.9274151206  0.00    0.0000000    0.0000000    0.0000000
16
E =   234.000000000000
C        2.2948296542     0.2107136682     0.2563802007  0.00    0.0000000    0.0000000    0.0000000
O        1.6662424007     1.2379921631     0.2488753906  0.00    0.0000000    0.0000000    0.0000000
O        1.7058280668    -0.9717581006    -0.0026139228  0.00    0.0000000    0.0000000    0.0000000
C        3.7547655660     0.0465333218     0.5200138872  0.00    0.0000000    0.0000000    0.0000000
H        4.3003757072     0.4916123319    -0.3109169574  0.00    0.0000000    0.0000000    0.0000000
H        4.0073957953     0.5908559170     1.4266763328  0.00    0.0000000    0.0000000    0.0000000
H        4.0253038270    -1.0000672407     0.6157828926  0.00    0.0000000    0.0000000    0.0000000
O        0.3332131691    -0.8239180457    -0.2845216884  0.00    0.0000000    0.0000000    0.0000000
H        0.1999159339     0.1406464491    -0.1795972301  0.00    0.0000000    0.0000000    0.0000000
C       -2.4027093807     0.8799814634    -0.3547303098  0.00    0.0000000    0.0000000    0.0000000
C       -1.9539267373     0.7276363186    -1.5958751673  0.00    0.0000000    0.0000000    0.0000000
H       -1.4769389028     1.5510730875    -2.1084118360  0.00    0.0000000    0.0000000    0.0000000
H       -2.0478180687    -0.2126747225    -2.1211650863  0.00    0.0000000    0.0000000    0.0000000
H       -2.3145465032     1.8150173983     0.1817431315  0.00    0.0000000    0.0000000    0.0000000
C       -3.0416027442    -0.1924282150     0.3516500554  0.00    0.0000000    0.0000000    0.0000000
N       -3.5576543007    -1.0400591841     0.9286544363  0.00    0.0000000    0.0000000    0.0000000
16
E =   233.000000000000
C        2.2978194371     0.2118177794     0.2581042431  0.00    0.0000000    0.0000000    0.0000000
O        1.6762112482     1.2433080974     0.2602498361  0.00    0.0000000    0.0000000    0.0000000
O        1.6998911639    -0.9648619775    -0.0065995118  0.00    0.0000000    0.0000000    0.0000000
C        3.7577436073     0.0356831854     0.5134671150  0.00    0.0000000    0.0000000    0.0000000
H        4.3019341049     0.4742402172    -0.3218917343  0.00    0.0000000    0.0000000    0.0000000
H        4.0208486603     0.5793380833     1.4174488127  0.00    0.0000000    0.0000000    0.0000000
H        4.0195928824    -1.0131446509     0.6090380357  0.00    0.0000000    0.0000000    0.0000000
O        0.3275242194    -0.8056933357    -0.2834127774  0.00    0.0000000    0.0000000    0.0000000
H        0.2011076417     0.1589337465    -0.1714433211  0.00    0.0000000    0.0000000    0.0000000
C       -2.4000507440     0.8716829977    -0.3574409114  0.00    0.0000000    0.0000000    0.0000000
C       -1.9519331481     0.7142241004    -1.5981601642  0.00    0.0000000    0.0000000    0.0000000
H       -1.4698655492     1.5336795326    -2.1123760009  0.00    0.0000000    0.0000000    0.0000000
H       -2.0504944963    -0.2268495853    -2.1212222845  0.00    0.0000000    0.0000000    0.0000000
H       -2.3064707973     1.8072253443     0.1772926796  0.00    0.0000000    0.0000000    0.0000000
C       -3.0441421302    -0.1961253184     0.3511539037  0.00    0.0000000    0.0000000    0.0000000
N       -3.5643432668    -1.0401453602     0.9297543734  0.00    0.0000000    0.0000000    0.0000000
16
E =   232.000000000000
C        2.2990114596     0.2130718259     0.2593919937  0.00    0.0000000    0.0000000    0.0000000
O        1.6843787027     1.2486400291     0.2701629577  0.00    0.0000000    0.0000000    0.0000000
O        1.6923663279    -0.9579153020    -0.0103624977  0.00    0.0000000    0.0000000    0.0000000
C        3.7586332068     0.0251882173     0.5073243720  0.00    0.0000000    0.0000000    0.0000000
H        4.3017456286     0.4578377199    -0.3318590793  0.00    0.0000000    0.0000000    0.0000000
H        4.0314467348     0.5675815137     1.4090542720  0.00    0.0000000    0.0000000    0.0000000
H        4.0118396737    -1.0258191236     0.6023308717  0.00    0.0000000    0.0000000    0.0000000
O        0.3205067946    -0.7875695714    -0.2828136860  0.00    0.0000000    0.0000000    0.0000000
H        0.2009515265     0.1770564240    -0.1641161855  0.00    0.0000000    0.0000000    0.0000000
C       -2.3943076664     0.8630790834    -0.3591313390  0.00    0.0000000    0.0000000    0.0000000
C       -1.9469563252     0.7008547326    -1.5995065918  0.00    0.0000000    0.0000000    0.0000000
H       -1.4586919937     1.5160480414    -2.1147283398  0.00    0.0000000    0.0000000    0.0000000
H       -2.0510271041    -0.2405174855    -2.1209192346  0.00    0.0000000    0.0000000    0.0000000
H       -2.2942095438     1.7985784323     0.1745324593  0.00    0.0000000    0.0000000    0.0000000
C       -3.0445277067    -0.1999791030     0.3509565227  0.00    0.0000000    0.0000000    0.0000000
N       -3.5695361601    -1.0402934289     0.9306042664  0.00    0.0000000    0.0000000    0.0000000
16
E =   231.000000000000
C        2.2985903582     0.2144362085     0.2602306438  0.00    0.0000000    0.0000000    0.0000000
O        1.6907375958     1.2538272987     0.2784548878  0.00    0.0000000    0.0000000    0.0000000
O        1.6837383723    -0.9511248746    -0.0138951043  0.00    0.0000000    0.0000000    0.0000000
C        3.7575854626     0.0152311532     0.5018305476  0.00    0.0000000    0.0000000    0.0000000
H        4.3001237900     0.4425639116    -0.3404580577  0.00    0.0000000    0.0000000    0.0000000
H        4.0390772924     0.5559001139     1.4018107829  0.00    0.0000000    0.0000000    0.0000000
H        4.0022873180    -1.0378172424     0.5960775237  0.00    0.0000000    0.0000000    0.0000000
O        0.3126613257    -0.7700548414    -0.2827947739  0.00    0.0000000    0.0000000    0.0000000
H        0.1996725107     0.1944349214    -0.1574394571  0.00    0.0000000    0.0000000    0.0000000
C       -2.3862670308     0.8545173393    -0.3599317172  0.00    0.0000000    0.0000000    0.0000000
C       -1.9394376747     0.6879040232    -1.5999028998  0.00    0.0000000    0.0000000    0.0000000
H       -1.4441162324     1.4986134038    -2.1154518731  0.00    0.0000000    0.0000000    0.0000000
H       -2.0492450691    -0.2534249070    -2.1201458207  0.00    0.0000000    0.0000000    0.0000000
H       -2.2790993015     1.7895001870     0.1732394250  0.00    0.0000000    0.0000000    0.0000000
C       -3.0431452542    -0.2037908890     0.3510299696  0.00    0.0000000    0.0000000    0.0000000
N       -3.5731680500    -1.0405087357     0.9313002497  0.00    0.0000000    0.0000000    0.0000000
16
E =   230.000000000000
C        2.2967985655     0.2158589637     0.2606787595  0.00    0.0000000    0.0000000    0.0000000
O        1.6954089938     1.2589551236     0.2851182315  0.00    0.0000000    0.0000000    0.0000000
O        1.6742675864    -0.9446933778    -0.0172644387  0.00    0.0000000    0.0000000    0.0000000
C        3.7550042192     0.0058859919     0.4972385735  0.00    0.0000000    0.0000000    0.0000000
H        4.2975793267     0.4283794278    -0.3474870008  0.00    0.0000000    0.0000000    0.0000000
H        4.0440711133     0.5446178052     1.3959385423  0.00    0.0000000    0.0000000    0.0000000
H        3.9914564158    -1.0491570015     0.5906799415  0.00    0.0000000    0.0000000    0.0000000
O        0.3041012522    -0.7534271685    -0.2834821532  0.00    0.0000000    0.0000000    0.0000000
H        0.1973487723     0.2109346502    -0.1517165991  0.00    0.0000000    0.0000000    0.0000000
C       -2.3764730064     0.8462243844    -0.3599677440  0.00    0.0000000    0.0000000    0.0000000
C       -1.9297751635     0.6755459397    -1.5994213448  0.00    0.0000000    0.0000000    0.0000000
H       -1.4269816054     1.4817980262    -2.1148134309  0.00    0.0000000    0.0000000    0.0000000
H       -2.0452257563    -0.2655798102    -2.1187875429  0.00    0.0000000    0.0000000    0.0000000
H       -2.2622411208     1.7804926141     0.1730663789  0.00    0.0000000    0.0000000    0.0000000
C       -3.0402406397    -0.2074975706     0.3513941286  0.00    0.0000000    0.0000000    0.0000000
N       -3.5752977544    -1.0408314839     0.9319555661  0.00    0.0000000    0.0000000    0.0000000
16
E =   229.000000000000
C        2.2940266805     0.2172940278     0.2608389062  0.00    0.0000000    0.0000000    0.0000000
O        1.6988384226     1.2638219954     0.2904349142  0.00    0.0000000    0.0000000    0.0000000
O        1.6643405585    -0.9384765200    -0.0204050308  0.00    0.0000000    0.0000000    0.0000000
C        3.7511654355    -0.0030069595     0.4933782762  0.00    0.0000000    0.0000000    0.0000000
H        4.2942337044     0.4149734360    -0.3532810980  0.00    0.0000000    0.0000000    0.0000000
H        4.0469197016     0.5335520538     1.3911081931  0.00    0.0000000    0.0000000    0.0000000
H        3.9794533696    -1.0599108986     0.5860255496  0.00    0.0000000    0.0000000    0.0000000
O        0.2952904498    -0.7375661342    -0.2846351655  0.00    0.0000000    0.0000000    0.0000000
H        0.1944682288     0.2266256274    -0.1471702825  0.00    0.0000000    0.0000000    0.0000000
C       -2.3657831804     0.8383066230    -0.3594905568  0.00    0.0000000    0.0000000    0.0000000
C       -1.9187357899     0.6637991662    -1.5982583672  0.00    0.0000000    0.0000000    0.0000000
H       -1.4082268053     1.4655850308    -2.1130811719  0.00    0.0000000    0.0000000    0.0000000
H       -2.0394461073    -0.2770157333    -2.1169368166  0.00    0.0000000    0.0000000    0.0000000
H       -2.2446287363     1.7716373125     0.1737006716  0.00    0.0000000    0.0000000    0.0000000
C       -3.0362831562    -0.2110479425     0.3519437418  0.00    0.0000000    0.0000000    0.0000000
N       -3.5760952142    -1.0412751640     0.9325509216  0.00    0.0000000    0.0000000    0.0000000
16
E =   228.000000000000
C        2.2905068679     0.2187563726     0.2608134812  0.00    0.0000000    0.0000000    0.0000000
O        1.7012217282     1.2685154166     0.2948224398  0.00    0.0000000    0.0000000    0.0000000
O        1.6542343919    -0.9324983220    -0.0235264558  0.00    0.0000000    0.0000000    0.0000000
C        3.7463879033    -0.0115048942     0.4901815385  0.00    0.0000000    0.0000000    0.0000000
H        4.2903589169     0.4020565103    -0.3580569687  0.00    0.0000000    0.0000000    0.0000000
H        4.0481561696     0.5227876326     1.3871688408  0.00    0.0000000    0.0000000    0.0000000
H        3.9665290366    -1.0702020619     0.5821336847  0.00    0.0000000    0.0000000    0.0000000
O        0.2864221492    -0.7225160656    -0.2862133182  0.00    0.0000000    0.0000000    0.0000000
H        0.1912018997     0.2415217472    -0.1437614085  0.00    0.0000000    0.0000000    0.0000000
C       -2.3545577535     0.8307978500    -0.3586598328  0.00    0.0000000    0.0000000    0.0000000
C       -1.9067829436     0.6525296194    -1.5966182358  0.00    0.0000000    0.0000000    0.0000000
H       -1.3883028978     1.4497851998    -2.1105775281  0.00    0.0000000    0.0000000    0.0000000
H       -2.0324341954    -0.2879439470    -2.1146529944  0.00    0.0000000    0.0000000    0.0000000
H       -2.2265491788     1.7630525267     0.1748612352  0.00    0.0000000    0.0000000    0.0000000
C       -3.0315822907    -0.2143735444     0.3526464014  0.00    0.0000000    0.0000000    0.0000000
N       -3.5758193987    -1.0417552604     0.9331829714  0.00    0.0000000    0.0000000    0.0000000
16
E =   227.000000000000
C        2.2864349945     0.2202667488     0.2606310469  0.00    0.0000000    0.0000000    0.0000000
O        1.7027396103     1.2730462751     0.2984727797  0.00    0.0000000    0.0000000    0.0000000
O        1.6441213241    -0.9267327340    -0.0266830178  0.00    0.0000000    0.0000000    0.0000000
C        3.7408793299    -0.0196840662     0.4875849754  0.00    0.0000000    0.0000000    0.0000000
H        4.2861215028     0.3894615042    -0.3619583489  0.00    0.0000000    0.0000000    0.0000000
H        4.0480678756     0.5122908741     1.3840195381  0.00    0.0000000    0.0000000    0.0000000
H        3.9527300679    -1.0801152575     0.5789890206  0.00    0.0000000    0.0000000    0.0000000
O        0.2776303479    -0.7082432100    -0.2881429743  0.00    0.0000000    0.0000000    0.0000000
H        0.1877677243     0.2556636975    -0.1412254094  0.00    0.0000000    0.0000000    0.0000000
C       -2.3430719773     0.8237036772    -0.3575961612  0.00    0.0000000    0.0000000    0.0000000
C       -1.8942342073     0.6417246805    -1.5946184096  0.00    0.0000000    0.0000000    0.0000000
H       -1.3674271462     1.4342451446    -2.1074856456  0.00    0.0000000    0.0000000    0.0000000
H       -2.0243918982    -0.2985167197    -2.1119247441  0.00    0.0000000    0.0000000    0.0000000
H       -2.2082995555     1.7547623888     0.1764006552  0.00    0.0000000    0.0000000    0.0000000
C       -3.0263659603    -0.2174667029     0.3534839592  0.00    0.0000000    0.0000000    0.0000000
N       -3.5746689507    -1.0422676167     0.9338825411  0.00    0.0000000    0.0000000    0.0000000
16
E =   226.000000000000
C        2.2819777547     0.2217849698     0.2603342974  0.00    0.0000000    0.0000000    0.0000000
O        1.7035872350     1.2774115467     0.3015635610  0.00    0.0000000    0.0000000    0.0000000
O        1.6340870864    -0.9211570361    -0.0299510242  0.00    0.0000000    0.0000000    0.0000000
C        3.7348145817    -0.0276112008     0.4855329488  0.00    0.0000000    0.0000000    0.0000000
H        4.2816470120     0.3770903684    -0.3650917887  0.00    0.0000000    0.0000000    0.0000000
H        4.0468889815     0.5020149492     1.3815627586  0.00    0.0000000    0.0000000    0.0000000
H        3.9382790282    -1.0897246877     0.5764968476  0.00    0.0000000    0.0000000    0.0000000
O        0.2690014285    -0.6945405232    -0.2903913331  0.00    0.0000000    0.0000000    0.0000000
H        0.1844080009     0.2692331628    -0.1394466842  0.00    0.0000000    0.0000000    0.0000000
C       -2.3315687273     0.8170025875    -0.3563851343  0.00    0.0000000    0.0000000    0.0000000
C       -1.8812686452     0.6312162438    -1.5922934617  0.00    0.0000000    0.0000000    0.0000000
H       -1.3457973964     1.4188362141    -2.1038290103  0.00    0.0000000    0.0000000    0.0000000
H       -2.0155160847    -0.3088641590    -2.1087743661  0.00    0.0000000    0.0000000    0.0000000
H       -2.1901175612     1.7467669044     0.1781695521  0.00    0.0000000    0.0000000    0.0000000
C       -3.0208526321    -0.2203330790     0.3544130393  0.00    0.0000000    0.0000000    0.0000000
N       -3.5728209713    -1.0427907870     0.9346749913  0.00    0.0000000    0.0000000    0.0000000
16
E =   225.000000000000
C        2.2772509705     0.2232450074     0.2599440371  0.00    0.0000000    0.0000000    0.0000000
O        1.7039308222     1.2815679393     0.3042045367  0.00    0.0000000    0.0000000    0.0000000
O        1.6241741742    -0.9157378899    -0.0333394647  0.00    0.0000000    0.0000000    0.0000000
C        3.7283063791    -0.0353292516     0.4839391247  0.00    0.0000000    0.0000000    0.0000000
H        4.2769550409     0.3649486129    -0.3675652123  0.00    0.0000000    0.0000000    0.0000000
H        4.0447475466     0.4919714400     1.3796807162  0.00    0.0000000    0.0000000    0.0000000
H        3.9233601736    -1.0990188900     0.5746009588  0.00    0.0000000    0.0000000    0.0000000
O        0.2605893194    -0.6812100443    -0.2928621422  0.00    0.0000000    0.0000000    0.0000000
H        0.1813582288     0.2824596379    -0.1382268656  0.00    0.0000000    0.0000000    0.0000000
C       -2.3201972663     0.8106279850    -0.3550962711  0.00    0.0000000    0.0000000    0.0000000
C       -1.8680301356     0.6209829008    -1.5897468951  0.00    0.0000000    0.0000000    0.0000000
H       -1.3236055271     1.4034791759    -2.0996611456  0.00    0.0000000    0.0000000    0.0000000
H       -2.0059001360    -0.3190359310    -2.1053258271  0.00    0.0000000    0.0000000    0.0000000
H       -2.1720901280     1.7389862555     0.1800996286  0.00    0.0000000    0.0000000    0.0000000
C       -3.0151617198    -0.2230308511     0.3554008049  0.00    0.0000000    0.0000000    0.0000000
N       -3.5704317278    -1.0433242730     0.9355916917  0.00    0.0000000    0.0000000    0.0000000
16
E =   224.000000000000
C        2.2723074149     0.2246208125     0.2594417577  0.00    0.0000000    0.0000000    0.0000000
O        1.7038312046     1.2855310344     0.3065108018  0.00    0.0000000    0.0000000    0.0000000
O        1.6142982819    -0.9105272469    -0.0368778220  0.00    0.0000000    0.0000000    0.0000000
C        3.7215036768    -0.0427823002     0.4827085915  0.00    0.0000000    0.0000000    0.0000000
H        4.2721354686     0.3531563840    -0.3695016719  0.00    0.0000000    0.0000000    0.0000000
H        4.0417603553     0.4823392375     1.3782772697  0.00    0.0000000    0.0000000    0.0000000
H        3.9083306571    -1.1079842453     0.5732259412  0.00    0.0000000    0.0000000    0.0000000
O        0.2522375501    -0.6681350386    -0.2954717285  0.00    0.0000000    0.0000000    0.0000000
H        0.1785976951     0.2955088881    -0.1374788628  0.00    0.0000000    0.0000000    0.0000000
C       -2.3088060076     0.8044653438    -0.3537404576  0.00    0.0000000    0.0000000    0.0000000
C       -1.8544942008     0.6109646682    -1.5870004036  0.00    0.0000000    0.0000000    0.0000000
H       -1.3009431334     1.3883098787    -2.0951103465  0.00    0.0000000    0.0000000    0.0000000
H       -1.9955949583    -0.3290730127    -2.1016220263  0.00    0.0000000    0.0000000    0.0000000
H       -2.1542376461     1.7314476953     0.1821063322  0.00    0.0000000    0.0000000    0.0000000
C       -3.0093043866    -0.2255985931     0.3564445366  0.00    0.0000000    0.0000000    0.0000000
N       -3.5676374205    -1.0438459840     0.9366001361  0.00    0.0000000    0.0000000    0.0000000
16
E =   223.000000000000
C        2.2671904321     0.2258439624     0.2588168238  0.00    0.0000000    0.0000000    0.0000000
O        1.7033567185     1.2892086805     0.3085544815  0.00    0.0000000    0.0000000    0.0000000
O        1.6045187001    -0.9054868773    -0.0406234783  0.00    0.0000000    0.0000000    0.0000000
C        3.7143967386    -0.0499818322     0.4817530456  0.00    0.0000000    0.0000000    0.0000000
H        4.2670746595     0.3417330416    -0.3710206085  0.00    0.0000000    0.0000000    0.0000000
H        4.0378514363     0.4731333394     1.3772119610  0.00    0.0000000    0.0000000    0.0000000
H        3.8932893026    -1.1165391670     0.5722980853  0.00    0.0000000    0.0000000    0.0000000
O        0.2440236054    -0.6551900189    -0.2979955251  0.00    0.0000000    0.0000000    0.0000000
H        0.1763686165     0.3085095405    -0.1371211078  0.00    0.0000000    0.0000000    0.0000000
C       -2.2975391679     0.7985317061    -0.3523762152  0.00    0.0000000    0.0000000    0.0000000
C       -1.8407530055     0.6011335075    -1.5841013358  0.00    0.0000000    0.0000000    0.0000000
H       -1.2780054589     1.3732369596    -2.0901708652  0.00    0.0000000    0.0000000    0.0000000
H       -1.9845659372    -0.3390167880    -2.0977114263  0.00    0.0000000    0.0000000    0.0000000
H       -2.1365642735     1.7240458111     0.1841823036  0.00    0.0000000    0.0000000    0.0000000
C       -3.0033039466    -0.2280435472     0.3574889157  0.00    0.0000000    0.0000000    0.0000000
N       -3.5644775117    -1.0443539677     0.9376717680  0.00    0.0000000    0.0000000    0.0000000
16
E =   222.000000000000
C        2.2619233186     0.2268497581     0.2580507513  0.00    0.0000000    0.0000000    0.0000000
O        1.7025542276     1.2925734487     0.3103977472  0.00    0.0000000    0.0000000    0.0000000
O        1.5947683682    -0.9006530656    -0.0446389748  0.00    0.0000000    0.0000000    0.0000000
C        3.7070721926    -0.0568781732     0.4810389893  0.00    0.0000000    0.0000000    0.0000000
H        4.2617923913     0.3308700876    -0.3721634591  0.00    0.0000000    0.0000000    0.0000000
H        4.0329799799     0.4646120355     1.3764273524  0.00    0.0000000    0.0000000    0.0000000
H        3.8785708243    -1.1246203282     0.5718645698  0.00    0.0000000    0.0000000    0.0000000
O        0.2358375735    -0.6422369079    -0.3003582125  0.00    0.0000000    0.0000000    0.0000000
H        0.1746995003     0.3216313361    -0.1370158951  0.00    0.0000000    0.0000000    0.0000000
C       -2.2862985723     0.7927526886    -0.3510072054  0.00    0.0000000    0.0000000    0.0000000
C       -1.8267689615     0.5914430661    -1.5810780151  0.00    0.0000000    0.0000000    0.0000000
H       -1.2549519283     1.3583136190    -2.0850110745  0.00    0.0000000    0.0000000    0.0000000
H       -1.9728407758    -0.3489177699    -2.0935935098  0.00    0.0000000    0.0000000    0.0000000
H       -2.1190190441     1.7167231726     0.1863295269  0.00    0.0000000    0.0000000    0.0000000
C       -2.9971437486    -0.2304197992     0.3585473553  0.00    0.0000000    0.0000000    0.0000000
N       -3.5610431630    -1.0448155747     0.9387872212  0.00    0.0000000    0.0000000    0.0000000
16
E =   221.000000000000
C        2.2565399502     0.2275343467     0.2571445771  0.00    0.0000000    0.0000000    0.0000000
O        1.7015151081     1.2955581483     0.3120765436  0.00    0.0000000    0.0000000    0.0000000
O        1.5850147334    -0.8960503750    -0.0489334070  0.00    0.0000000    0.0000000    0.0000000
C        3.6995659111    -0.0634318200     0.4805315811  0.00    0.0000000    0.0000000    0.0000000
H        4.2562135674     0.3206845702    -0.3729701725  0.00    0.0000000    0.0000000    0.0000000
H        4.0269880298     0.4569736212     1.3758606282  0.00    0.0000000    0.0000000    0.0000000
H        3.8644763396    -1.1321525849     0.5719486904  0.00    0.0000000    0.0000000    0.0000000
O        0.2276738164    -0.6290714890    -0.3024844791  0.00    0.0000000    0.0000000    0.0000000
H        0.1738879230     0.3351020791    -0.1370810162  0.00    0.0000000    0.0000000    0.0000000
C       -2.2750537792     0.7870524101    -0.3496489402  0.00    0.0000000    0.0000000    0.0000000
C       -1.8126424867     0.5818896063    -1.5779991532  0.00    0.0000000    0.0000000    0.0000000
H       -1.2319159501     1.3435473010    -2.0797167083  0.00    0.0000000    0.0000000    0.0000000
H       -1.9604138570    -0.3588363660    -2.0892882977  0.00    0.0000000    0.0000000    0.0000000
H       -2.1015578604     1.7094218007     0.1885579014  0.00    0.0000000    0.0000000    0.0000000
C       -2.9907967526    -0.2327853533     0.3595978899  0.00    0.0000000    0.0000000    0.0000000
N       -3.5574384068    -1.0452225862     0.9399565455  0.00    0.0000000    0.0000000    0.0000000
16
E =   220.000000000000
C        2.2510988325     0.2277800110     0.2560836435  0.00    0.0000000    0.0000000    0.0000000
O        1.7003004540     1.2980701601     0.3135918592  0.00    0.0000000    0.0000000    0.0000000
O        1.5752272679    -0.8917363119    -0.0535272913  0.00    0.0000000    0.0000000    0.0000000
C        3.6919269846    -0.0695937400     0.4802456665  0.00    0.0000000    0.0000000    0.0000000
H        4.2502725513     0.3114055921    -0.3734725009  0.00    0.0000000    0.0000000    0.0000000
H        4.0197433349     0.4504967294     1.3754772849  0.00    0.0000000    0.0000000    0.0000000
H        3.8513947030    -1.1390418854     0.5726426907  0.00    0.0000000    0.0000000    0.0000000
O        0.2195845639    -0.6154833296    -0.3042949521  0.00    0.0000000    0.0000000    0.0000000
H        0.1742362032     0.3491716806    -0.1373246285  0.00    0.0000000    0.0000000    0.0000000
C       -2.2638258724     0.7813850845    -0.3483094164  0.00    0.0000000    0.0000000    0.0000000
C       -1.7985095124     0.5724737968    -1.5749211092  0.00    0.0000000    0.0000000    0.0000000
H       -1.2090785459     1.3289649953    -2.0743911581  0.00    0.0000000    0.0000000    0.0000000
H       -1.9472189877    -0.3688681930    -2.0847367279  0.00    0.0000000    0.0000000    0.0000000
H       -2.0841905584     1.7020570449     0.1908726489  0.00    0.0000000    0.0000000    0.0000000
C       -2.9842545505    -0.2351844234     0.3606691745  0.00    0.0000000    0.0000000    0.0000000
N       -3.5537491779    -1.0455586501     0.9411433656  0.00    0.0000000    0.0000000    0.0000000
16
E =   219.000000000000
C        2.2456066070     0.2274313349     0.2548538789  0.00    0.0000000    0.0000000    0.0000000
O        1.6989754859     1.2999812125     0.3149480186  0.00    0.0000000    0.0000000    0.0000000
O        1.5653721416    -0.8877243118    -0.0584339581  0.00    0.0000000    0.0000000    0.0000000
C        3.6842417964    -0.0752821808     0.4801766723  0.00    0.0000000    0.0000000    0.0000000
H        4.2439090217     0.3032519593    -0.3736602828  0.00    0.0000000    0.0000000    0.0000000
H        4.0111234393     0.4454461882     1.3752244383  0.00    0.0000000    0.0000000    0.0000000
H        3.8397767761    -1.1451799109     0.5740259611  0.00    0.0000000    0.0000000    0.0000000
O        0.2116405502    -0.6012716636    -0.3057306348  0.00    0.0000000    0.0000000    0.0000000
H        0.1761013539     0.3640283136    -0.1376685683  0.00    0.0000000    0.0000000    0.0000000
C       -2.2526746581     0.7757479675    -0.3470076360  0.00    0.0000000    0.0000000    0.0000000
C       -1.7844432362     0.5631796171    -1.5718731557  0.00    0.0000000    0.0000000    0.0000000
H       -1.1866403950     1.3145603935    -2.0691030476  0.00    0.0000000    0.0000000    0.0000000
H       -1.9331646256    -0.3791104021    -2.0798890423  0.00    0.0000000    0.0000000    0.0000000
H       -2.0669484565     1.6946114258     0.1932437997  0.00    0.0000000    0.0000000    0.0000000
C       -2.9775199567    -0.2376577146     0.3617551312  0.00    0.0000000    0.0000000    0.0000000
N       -3.5500903106    -1.0458245018     0.9423484243  0.00    0.0000000    0.0000000    0.0000000
16
E =   218.000000000000
C        2.2401446075     0.2264331306     0.2534997852  0.00    0.0000000    0.0000000    0.0000000
O        1.6976268590     1.3012807600     0.3161410348  0.00    0.0000000    0.0000000    0.0000000
O        1.5553640619    -0.8841197879    -0.0636045949  0.00    0.0000000    0.0000000    0.0000000
C        3.6766463063    -0.0804113499     0.4803613497  0.00    0.0000000    0.0000000    0.0000000
H        4.2371428443     0.2964639379    -0.3735487913  0.00    0.0000000    0.0000000    0.0000000
H        4.0011947165     0.4420417208     1.3750558909  0.00    0.0000000    0.0000000    0.0000000
H        3.8300672298    -1.1504152197     0.5761744068  0.00    0.0000000    0.0000000    0.0000000
O        0.2037091532    -0.5862802765    -0.3069772056  0.00    0.0000000    0.0000000    0.0000000
H        0.1795508101     0.3798221774    -0.1379819683  0.00    0.0000000    0.0000000    0.0000000
C       -2.2415427426     0.7700594302    -0.3456889908  0.00    0.0000000    0.0000000    0.0000000
C       -1.7704146936     0.5539304817    -1.5688305680  0.00    0.0000000    0.0000000    0.0000000
H       -1.1648791369     1.3005693113    -2.0640167591  0.00    0.0000000    0.0000000    0.0000000
H       -1.9182367309    -0.3895881222    -2.0747531544  0.00    0.0000000    0.0000000    0.0000000
H       -2.0499357151     1.6871589111     0.1956195699  0.00    0.0000000    0.0000000    0.0000000
C       -2.9705941250    -0.2402691190     0.3629098767  0.00    0.0000000    0.0000000    0.0000000
N       -3.5465878554    -1.0459772040     0.9435541754  0.00    0.0000000    0.0000000    0.0000000
16
E =   217.000000000000
C        2.2347029022     0.2247414455     0.2520296020  0.00    0.0000000    0.0000000    0.0000000
O        1.6962550326     1.3018963887     0.3171351562  0.00    0.0000000    0.0000000    0.0000000
O        1.5452756876    -0.8808922835    -0.0689612533  0.00    0.0000000    0.0000000    0.0000000
C        3.6691377781    -0.0849854090     0.4807750979  0.00    0.0000000    0.0000000    0.0000000
H        4.2299593682     0.2911044249    -0.3731614770  0.00    0.0000000    0.0000000    0.0000000
H        3.9900006858     0.4403658401     1.3749628597  0.00    0.0000000    0.0000000    0.0000000
H        3.8224570373    -1.1547843353     0.5790858510  0.00    0.0000000    0.0000000    0.0000000
O        0.1959770001    -0.5705029699    -0.3080023778  0.00    0.0000000    0.0000000    0.0000000
H        0.1845699679     0.3965093210    -0.1381223644  0.00    0.0000000    0.0000000    0.0000000
C       -2.2304905604     0.7643319022    -0.3443727946  0.00    0.0000000    0.0000000    0.0000000
C       -1.7566116795     0.5448133380    -1.5658502929  0.00    0.0000000    0.0000000    0.0000000
H       -1.1440479079     1.2869818134    -2.0591479648  0.00    0.0000000    0.0000000    0.0000000
H       -1.9024933250    -0.4003052859    -2.0693297437  0.00    0.0000000    0.0000000    0.0000000
H       -2.0331947198     1.6796265369     0.1980076832  0.00    0.0000000    0.0000000    0.0000000
C       -2.9634539439    -0.2430108632     0.3641532815  0.00    0.0000000    0.0000000    0.0000000
N       -3.5433239381    -1.0460249586     0.9447307679  0.00    0.0000000    0.0000000    0.0000000
16
E =   216.000000000000
C        2.2293266371     0.2223605992     0.2504916147  0.00    0.0000000    0.0000000    0.0000000
O        1.6949963746     1.3019021198     0.3179646083  0.00    0.0000000    0.0000000    0.0000000
O        1.5350214745    -0.8780098986    -0.0744401607  0.00    0.0000000    0.0000000    0.0000000
C        3.6618075548    -0.0889876406     0.4814122453  0.00    0.0000000    0.0000000    0.0000000
H        4.2224137794     0.2871969300    -0.3725211684  0.00    0.0000000    0.0000000    0.0000000
H        3.9777118060     0.4403896268     1.3748573535  0.00    0.0000000    0.0000000    0.0000000
H        3.8171100690    -1.1582304335     0.5827695851  0.00    0.0000000    0.0000000    0.0000000
O        0.1883638317    -0.5539748860    -0.3090073498  0.00    0.0000000    0.0000000    0.0000000
H        0.1907817914     0.4139303866    -0.1380385490  0.00    0.0000000    0.0000000    0.0000000
C       -2.2195349584     0.7585478754    -0.3430252186  0.00    0.0000000    0.0000000    0.0000000
C       -1.7429530969     0.5357447245    -1.5628870265  0.00    0.0000000    0.0000000    0.0000000
H       -1.1242756996     1.2739058380    -2.0545899033  0.00    0.0000000    0.0000000    0.0000000
H       -1.8859960533    -0.4112443365    -2.0636297830  0.00    0.0000000    0.0000000    0.0000000
H       -2.0168349526     1.6721005746     0.2003562126  0.00    0.0000000    0.0000000    0.0000000
C       -2.9561169300    -0.2459246843     0.3655179525  0.00    0.0000000    0.0000000    0.0000000
N       -3.5404013492    -1.0459517533     0.9458785838  0.00    0.0000000    0.0000000    0.0000000
16
E =   215.000000000000
C        2.2239946557     0.2193150393     0.2488903350  0.00    0.0000000    0.0000000    0.0000000
O        1.6937848109     1.3012823578     0.3185845635  0.00    0.0000000    0.0000000    0.0000000
O        1.5245752863    -0.8754936663    -0.0799767510  0.00    0.0000000    0.0000000    0.0000000
C        3.6547257627    -0.0923924406     0.4822788469  0.00    0.0000000    0.0000000    0.0000000
H        4.2146239445     0.2847256546    -0.3716066724  0.00    0.0000000    0.0000000    0.0000000
H        3.9646030894     0.4420010469     1.3746834089  0.00    0.0000000    0.0000000    0.0000000
H        3.8140456822    -1.1607203847     0.5871871566  0.00    0.0000000    0.0000000    0.0000000
O        0.1808910728    -0.5367320533    -0.3100089523  0.00    0.0000000    0.0000000    0.0000000
H        0.1981691376     0.4319762812    -0.1376289935  0.00    0.0000000    0.0000000    0.0000000
C       -2.2086460038     0.7527186743    -0.3416225210  0.00    0.0000000    0.0000000    0.0000000
C       -1.7294852802     0.5267569627    -1.5599376299  0.00    0.0000000    0.0000000    0.0000000
H       -1.1056575251     1.2614080387    -2.0504106945  0.00    0.0000000    0.0000000    0.0000000
H       -1.8688956610    -0.4222964144    -2.0577528846  0.00    0.0000000    0.0000000    0.0000000
H       -2.0009016896     1.6646386989     0.2026310871  0.00    0.0000000    0.0000000    0.0000000
C       -2.9485018145    -0.2490180820     0.3670535130  0.00    0.0000000    0.0000000    0.0000000
N       -3.5378443358    -1.0457506244     0.9469321237  0.00    0.0000000    0.0000000    0.0000000
16
E =   214.000000000000
C        2.2186714828     0.2156216917     0.2472419505  0.00    0.0000000    0.0000000    0.0000000
O        1.6924067334     1.3000022770     0.3189455390  0.00    0.0000000    0.0000000    0.0000000
O        1.5139406117    -0.8733365058    -0.0855082376  0.00    0.0000000    0.0000000    0.0000000
C        3.6479049133    -0.0951753557     0.4833574374  0.00    0.0000000    0.0000000    0.0000000
H        4.2067974566     0.2835957030    -0.3703380728  0.00    0.0000000    0.0000000    0.0000000
H        3.9510700684     0.4450350065     1.3744245899  0.00    0.0000000    0.0000000    0.0000000
H        3.8132155618    -1.1621879863     0.5923152706  0.00    0.0000000    0.0000000    0.0000000
O        0.1735755571    -0.5188340320    -0.3110373286  0.00    0.0000000    0.0000000    0.0000000
H        0.2067484169     0.4506162646    -0.1367854439  0.00    0.0000000    0.0000000    0.0000000
C       -2.1976510444     0.7468070703    -0.3400956809  0.00    0.0000000    0.0000000    0.0000000
C       -1.7162475403     0.5179191754    -1.5570581437  0.00    0.0000000    0.0000000    0.0000000
H       -1.0881747778     1.2495313384    -2.0466497130  0.00    0.0000000    0.0000000    0.0000000
H       -1.8513078907    -0.4333515597    -2.0518096420  0.00    0.0000000    0.0000000    0.0000000
H       -1.9854687674     1.6573327329     0.2048058213  0.00    0.0000000    0.0000000    0.0000000
C       -2.9404459041    -0.2523016192     0.3688379595  0.00    0.0000000    0.0000000    0.0000000
N       -3.5356950734    -1.0453770719     0.9478357224  0.00    0.0000000    0.0000000    0.0000000
16
E =   213.000000000000
C        2.2132713958     0.2113009753     0.2455435439  0.00    0.0000000    0.0000000    0.0000000
O        1.6907503689     1.2980895029     0.3190017674  0.00    0.0000000    0.0000000    0.0000000
O        1.5029414494    -0.8714607957    -0.0910113426  0.00    0.0000000    0.0000000    0.0000000
C        3.6414137584    -0.0973248878     0.4846703912  0.00    0.0000000    0.0000000    0.0000000
H        4.1992380643     0.2836863857    -0.3686041649  0.00    0.0000000    0.0000000    0.0000000
H        3.9376150050     0.4492600650     1.3740228644  0.00    0.0000000    0.0000000    0.0000000
H        3.8145531597    -1.1625508440     0.5981052636  0.00    0.0000000    0.0000000    0.0000000
O        0.1663809057    -0.5003498341    -0.3121677051  0.00    0.0000000    0.0000000    0.0000000
H        0.2162961954     0.4697210806    -0.1355478505  0.00    0.0000000    0.0000000    0.0000000
C       -2.1863564522     0.7407573165    -0.3383452335  0.00    0.0000000    0.0000000    0.0000000
C       -1.7031309200     0.5092103772    -1.5542092774  0.00    0.0000000    0.0000000    0.0000000
H       -1.0716845384     1.2382167218    -2.0433506355  0.00    0.0000000    0.0000000    0.0000000
H       -1.8333983720    -0.4442854175    -2.0459097907  0.00    0.0000000    0.0000000    0.0000000
H       -1.9707339098     1.6503310852     0.2067819733  0.00    0.0000000    0.0000000    0.0000000
C       -2.9317867780    -0.2558312117     0.3709786974  0.00    0.0000000    0.0000000    0.0000000
N       -3.5339887527    -1.0447727793     0.9484939051  0.00    0.0000000    0.0000000    0.0000000
16
E =   212.000000000000
C        2.2077618860     0.2064692113     0.2438185087  0.00    0.0000000    0.0000000    0.0000000
O        1.6885962884     1.2955533439     0.3186876911  0.00    0.0000000    0.0000000    0.0000000
O        1.4914626185    -0.8699830787    -0.0964841017  0.00    0.0000000    0.0000000    0.0000000
C        3.6353237634    -0.0987387633     0.4862232367  0.00    0.0000000    0.0000000    0.0000000
H        4.1924103798     0.2848827541    -0.3662787050  0.00    0.0000000    0.0000000    0.0000000
H        3.9249861122     0.4544855953     1.3735788607  0.00    0.0000000    0.0000000    0.0000000
H        3.8179183690    -1.1617711301     0.6045229826  0.00    0.0000000    0.0000000    0.0000000
O        0.1590607629    -0.4812895567    -0.3135428771  0.00    0.0000000    0.0000000    0.0000000
H        0.2263855565     0.4894057176    -0.1339217027  0.00    0.0000000    0.0000000    0.0000000
C       -2.1744275795     0.7345063892    -0.3362346338  0.00    0.0000000    0.0000000    0.0000000
C       -1.6898401538     0.5005776343    -1.5512748518  0.00    0.0000000    0.0000000    0.0000000
H       -1.0560487074     1.2274388269    -2.0404707449  0.00    0.0000000    0.0000000    0.0000000
H       -1.8153849857    -0.4549069794    -2.0402492993  0.00    0.0000000    0.0000000    0.0000000
H       -1.9569077900     1.6438272882     0.2084794831  0.00    0.0000000    0.0000000    0.0000000
C       -2.9223766246    -0.2595929479     0.3735224058  0.00    0.0000000    0.0000000    0.0000000
N       -3.5327876281    -1.0439185167     0.9488642011  0.00    0.0000000    0.0000000    0.0000000
16
E =   211.000000000000
C        2.2020478897     0.2010112475     0.2420266219  0.00    0.0000000    0.0000000    0.0000000
O        1.6857136768     1.2922523598     0.3179101842  0.00    0.0000000    0.0000000    0.0000000
O        1.4795331289    -0.8688449745    -0.1018541214  0.00    0.0000000    0.0000000    0.0000000
C        3.6296739524    -0.0992925418     0.4880475691  0.00    0.0000000    0.0000000    0.0000000
H        4.1867015683     0.2870129420    -0.3632289941  0.00    0.0000000    0.0000000    0.0000000
H        3.9138448042     0.4604586707     1.3730788374  0.00    0.0000000    0.0000000    0.0000000
H        3.8230901796    -1.1596588838     0.6114427442  0.00    0.0000000    0.0000000    0.0000000
O        0.1513999894    -0.4615223526    -0.3153045206  0.00    0.0000000    0.0000000    0.0000000
H        0.2367181905     0.5095651963    -0.1319587861  0.00    0.0000000    0.0000000    0.0000000
C       -2.1616746722     0.7279957692    -0.3336408675  0.00    0.0000000    0.0000000    0.0000000
C       -1.6760389990     0.4919280969    -1.5480899762  0.00    0.0000000    0.0000000    0.0000000
H       -1.0411650007     1.2172629401    -2.0381270239  0.00    0.0000000    0.0000000    0.0000000
H       -1.7975652116    -0.4650780467    -2.0351121400  0.00    0.0000000    0.0000000    0.0000000
H       -1.9441957111     1.6380946611     0.2098470664  0.00    0.0000000    0.0000000    0.0000000
C       -2.9122088102    -0.2635325524     0.3765240109  0.00    0.0000000    0.0000000    0.0000000
N       -3.5320333784    -1.0428034357     0.9488823003  0.00    0.0000000    0.0000000    0.0000000
16
E =   210.000000000000
C        2.1960563732     0.1950133015     0.2401609349  0.00    0.0000000    0.0000000    0.0000000
O        1.6820325940     1.2882101447     0.3166369660  0.00    0.0000000    0.0000000    0.0000000
O        1.4664350839    -0.8680361500    -0.1072213266  0.00    0.0000000    0.0000000    0.0000000
C        3.6246748864    -0.0987230514     0.4901663201  0.00    0.0000000    0.0000000    0.0000000
H        4.1826886292     0.2900381375    -0.3594487591  0.00    0.0000000    0.0000000    0.0000000
H        3.9050992971     0.4670687455     1.3728190605  0.00    0.0000000    0.0000000    0.0000000
H        3.8297187994    -1.1559754142     0.6186718636  0.00    0.0000000    0.0000000    0.0000000
O        0.1434682954    -0.4413135236    -0.3176465106  0.00    0.0000000    0.0000000    0.0000000
H        0.2468163128     0.5302860538    -0.1297651092  0.00    0.0000000    0.0000000    0.0000000
C       -2.1478074316     0.7211697748    -0.3303681465  0.00    0.0000000    0.0000000    0.0000000
C       -1.6610509417     0.4830610486    -1.5442802990  0.00    0.0000000    0.0000000    0.0000000
H       -1.0271392832     1.2078877909    -2.0363877181  0.00    0.0000000    0.0000000    0.0000000
H       -1.7804718616    -0.4745252567    -2.0308172989  0.00    0.0000000    0.0000000    0.0000000
H       -1.9328947228     1.6333472191     0.2108020629  0.00    0.0000000    0.0000000    0.0000000
C       -2.9015204573    -0.2675075880     0.3799242341  0.00    0.0000000    0.0000000    0.0000000
N       -3.5316293352    -1.0414271526     0.9485024439  0.00    0.0000000    0.0000000    0.0000000
16
E =   209.000000000000
C        2.1898214513     0.1884326877     0.2381895923  0.00    0.0000000    0.0000000    0.0000000
O        1.6775938548     1.2834435157     0.3148541244  0.00    0.0000000    0.0000000    0.0000000
O        1.4526720164    -0.8677296194    -0.1124610206  0.00    0.0000000    0.0000000    0.0000000
C        3.6206220553    -0.0967657731     0.4925942513  0.00    0.0000000    0.0000000    0.0000000
H        4.1807886214     0.2938373516    -0.3551732047  0.00    0.0000000    0.0000000    0.0000000
H        3.8994262963     0.4742235881     1.3731940342  0.00    0.0000000    0.0000000    0.0000000
H        3.8372529398    -1.1506707652     0.6259187232  0.00    0.0000000    0.0000000    0.0000000
O        0.1341834855    -0.4206098858    -0.3209029483  0.00    0.0000000    0.0000000    0.0000000
H        0.2562558508     0.5511486315    -0.1275021060  0.00    0.0000000    0.0000000    0.0000000
C       -2.1326931651     0.7140214351    -0.3262367630  0.00    0.0000000    0.0000000    0.0000000
C       -1.6441915742     0.4737617628    -1.5394589943  0.00    0.0000000    0.0000000    0.0000000
H       -1.0142996413     1.1996540796    -2.0354225016  0.00    0.0000000    0.0000000    0.0000000
H       -1.7647912290    -0.4829838805    -2.0276956861  0.00    0.0000000    0.0000000    0.0000000
H       -1.9232809021     1.6297096359     0.2112479139  0.00    0.0000000    0.0000000    0.0000000
C       -2.8908202806    -0.2712985052     0.3835264186  0.00    0.0000000    0.0000000    0.0000000
N       -3.5314238652    -1.0398709698     0.9477413193  0.00    0.0000000    0.0000000    0.0000000
16
E =   208.000000000000
C        2.1834367324     0.1815409150     0.2361142699  0.00    0.0000000    0.0000000    0.0000000
O        1.6726488030     1.2781399683     0.3126635280  0.00    0.0000000    0.0000000    0.0000000
O        1.4371650959    -0.8677537244    -0.1177223008  0.00    0.0000000    0.0000000    0.0000000
C        3.6181653789    -0.0932188199     0.4953408376  0.00    0.0000000    0.0000000    0.0000000
H        4.1812772703     0.2983728374    -0.3510123107  0.00    0.0000000    0.0000000    0.0000000
H        3.8972379852     0.4819273495     1.3747350318  0.00    0.0000000    0.0000000    0.0000000
H        3.8449476940    -1.1440505547     0.6327144365  0.00    0.0000000    0.0000000    0.0000000
O        0.1238640856    -0.4001859882    -0.3251463785  0.00    0.0000000    0.0000000    0.0000000
H        0.2647028032     0.5716658426    -0.1252694476  0.00    0.0000000    0.0000000    0.0000000
C       -2.1165142196     0.7066854608    -0.3212889199  0.00    0.0000000    0.0000000    0.0000000
C       -1.6247081046     0.4638571080    -1.5331823281  0.00    0.0000000    0.0000000    0.0000000
H       -1.0031702610     1.1930595939    -2.0353499755  0.00    0.0000000    0.0000000    0.0000000
H       -1.7513325719    -0.4900393091    -2.0259613612  0.00    0.0000000    0.0000000    0.0000000
H       -1.9156020526     1.6272163340     0.2111733785  0.00    0.0000000    0.0000000    0.0000000
C       -2.8808673421    -0.2745360070     0.3870147095  0.00    0.0000000    0.0000000    0.0000000
N       -3.5311695073    -1.0383587278     0.9467240361  0.00    0.0000000    0.0000000    0.0000000
16
E =   207.000000000000
C        2.1778164849     0.1749148499     0.2341634953  0.00    0.0000000    0.0000000    0.0000000
O        1.6675348548     1.2726909575     0.3102756184  0.00    0.0000000    0.0000000    0.0000000
O        1.4225202370    -0.8686091434    -0.1225483100  0.00    0.0000000    0.0000000    0.0000000
C        3.6183285417    -0.0883390643     0.4984121317  0.00    0.0000000    0.0000000    0.0000000
H        4.1838070057     0.3032934913    -0.3476093108  0.00    0.0000000    0.0000000    0.0000000
H        3.8981770389     0.4897555986     1.3776028628  0.00    0.0000000    0.0000000    0.0000000
H        3.8519128317    -1.1369926859     0.6385128368  0.00    0.0000000    0.0000000    0.0000000
O        0.1088561270    -0.3801785319    -0.3311330114  0.00    0.0000000    0.0000000    0.0000000
H        0.2722467660     0.5905447691    -0.1231372992  0.00    0.0000000    0.0000000    0.0000000
C       -2.1000968179     0.6995469331    -0.3155797801  0.00    0.0000000    0.0000000    0.0000000
C       -1.6018886021     0.4531746890    -1.5254379056  0.00    0.0000000    0.0000000    0.0000000
H       -0.9944400218     1.1885305499    -2.0361272481  0.00    0.0000000    0.0000000    0.0000000
H       -1.7409126260    -0.4952347327    -2.0255985350  0.00    0.0000000    0.0000000    0.0000000
H       -1.9098466523     1.6258588519     0.2107974428  0.00    0.0000000    0.0000000    0.0000000
C       -2.8725006405    -0.2769201148     0.3900770715  0.00    0.0000000    0.0000000    0.0000000
N       -3.5306830116    -1.0371744287     0.9457143328  0.00    0.0000000    0.0000000    0.0000000
16
E =   206.000000000000
C        2.1746958740     0.1696335142     0.2328778126  0.00    0.0000000    0.0000000    0.0000000
O        1.6628703166     1.2676912789     0.3080429672  0.00    0.0000000    0.0000000    0.0000000
O        1.4157931605    -0.8717481852    -0.1254928153  0.00    0.0000000    0.0000000    0.0000000
C        3.6210795444    -0.0830907827     0.5015317879  0.00    0.0000000    0.0000000    0.0000000
H        4.1871991850     0.3077362603    -0.3452256052  0.00    0.0000000    0.0000000    0.0000000
H        3.9008071005     0.4965808119     1.3809322986  0.00    0.0000000    0.0000000    0.0000000
H        3.8573720733    -1.1307786864     0.6428537292  0.00    0.0000000    0.0000000    0.0000000
O        0.0835065155    -0.3604872287    -0.3397968084  0.00    0.0000000    0.0000000    0.0000000
H        0.2790367963     0.6061091160    -0.1212130886  0.00    0.0000000    0.0000000    0.0000000
C       -2.0849209312     0.6931784609    -0.3097471222  0.00    0.0000000    0.0000000    0.0000000
C       -1.5777225292     0.4425397775    -1.5169897207  0.00    0.0000000    0.0000000    0.0000000
H       -0.9883019071     1.1862194104    -2.0375238825  0.00    0.0000000    0.0000000    0.0000000
H       -1.7338890161    -0.4986381583    -2.0262916021  0.00    0.0000000    0.0000000    0.0000000
H       -1.9057968187     1.6255153971     0.2104527886  0.00    0.0000000    0.0000000    0.0000000
C       -2.8663094861    -0.2783677551     0.3924848929  0.00    0.0000000    0.0000000    0.0000000
N       -3.5299956655    -1.0364626457     0.9449545139  0.00    0.0000000    0.0000000    0.0000000
16
E =   205.000000000000
C        2.1737533595     0.1648768735     0.2320041120  0.00    0.0000000    0.0000000    0.0000000
O        1.6593492361     1.2641622763     0.3064276754  0.00    0.0000000    0.0000000    0.0000000
O        1.4240828093    -0.8771467775    -0.1249649094  0.00    0.0000000    0.0000000    0.0000000
C        3.6243222789    -0.0792265146     0.5038338214  0.00    0.0000000    0.0000000    0.0000000
H        4.1899458352     0.3104816832    -0.3438609896  0.00    0.0000000    0.0000000    0.0000000
H        3.9033156507     0.5007818198     1.3833366253  0.00    0.0000000    0.0000000    0.0000000
H        3.8607306361    -1.1268813371     0.6453641956  0.00    0.0000000    0.0000000    0.0000000
O        0.0479896750    -0.3413953561    -0.3499153765  0.00    0.0000000    0.0000000    0.0000000
H        0.2843090047     0.6154713348    -0.1199618787  0.00    0.0000000    0.0000000    0.0000000
C       -2.0737810796     0.6884886892    -0.3042775998  0.00    0.0000000    0.0000000    0.0000000
C       -1.5566591469     0.4335250594    -1.5105052942  0.00    0.0000000    0.0000000    0.0000000
H       -0.9849483545     1.1853379201    -2.0387839962  0.00    0.0000000    0.0000000    0.0000000
H       -1.7301599831    -0.5003472377    -2.0271898931  0.00    0.0000000    0.0000000    0.0000000
H       -1.9032908992     1.6256094820     0.2103216150  0.00    0.0000000    0.0000000    0.0000000
C       -2.8626032390    -0.2791438542     0.3940812807  0.00    0.0000000    0.0000000    0.0000000
N       -3.5293268582    -1.0361651056     0.9445333994  0.00    0.0000000    0.0000000    0.0000000
16
E =   204.000000000000
C        2.1736062381     0.1601362797     0.2312533443  0.00    0.0000000    0.0000000    0.0000000
O        1.6565697816     1.2616255922     0.3051768456  0.00    0.0000000    0.0000000    0.0000000
O        1.4384767803    -0.8830776869    -0.1228623967  0.00    0.0000000    0.0000000    0.0000000
C        3.6273146541    -0.0763513739     0.5056084603  0.00    0.0000000    0.0000000    0.0000000
H        4.1921498541     0.3121942365    -0.3429510400  0.00    0.0000000    0.0000000    0.0000000
H        3.9054795501     0.5035396805     1.3850816755  0.00    0.0000000    0.0000000    0.0000000
H        3.8630694067    -1.1243012958     0.6470469370  0.00    0.0000000    0.0000000    0.0000000
O        0.0100851838    -0.3230081249    -0.3600908456  0.00    0.0000000    0.0000000    0.0000000
H        0.2887118832     0.6210746685    -0.1192289351  0.00    0.0000000    0.0000000    0.0000000
C       -2.0649117955     0.6846138056    -0.2990168609  0.00    0.0000000    0.0000000    0.0000000
C       -1.5380916446     0.4255459874    -1.5054701281  0.00    0.0000000    0.0000000    0.0000000
H       -0.9827656118     1.1849005988    -2.0399154162  0.00    0.0000000    0.0000000    0.0000000
H       -1.7278513812    -0.5015074831    -2.0280476454  0.00    0.0000000    0.0000000    0.0000000
H       -1.9014472070     1.6257514424     0.2102485138  0.00    0.0000000    0.0000000    0.0000000
C       -2.8600572100    -0.2797214286     0.3952468398  0.00    0.0000000    0.0000000    0.0000000
N       -3.5287019702    -1.0360422053     0.9442610347  0.00    0.0000000    0.0000000    0.0000000
16
E =   203.000000000000
C        2.1737361487     0.1549768422     0.2304475986  0.00    0.0000000    0.0000000    0.0000000
O        1.6540490921     1.2596841584     0.3040867867  0.00    0.0000000    0.0000000    0.0000000
O        1.4551399306    -0.8888769701    -0.1201342270  0.00    0.0000000    0.0000000    0.0000000
C        3.6300802667    -0.0739640481     0.5071194682  0.00    0.0000000    0.0000000    0.0000000
H        4.1941278484     0.3133841780    -0.3422308653  0.00    0.0000000    0.0000000    0.0000000
H        3.9074986797     0.5055685406     1.3864868481  0.00    0.0000000    0.0000000    0.0000000
H        3.8649460493    -1.1223772043     0.6483527100  0.00    0.0000000    0.0000000    0.0000000
O       -0.0284318874    -0.3049342742    -0.3699718770  0.00    0.0000000    0.0000000    0.0000000
H        0.2927845599     0.6247033017    -0.1188141893  0.00    0.0000000    0.0000000    0.0000000
C       -2.0569059962     0.6810127979    -0.2935923804  0.00    0.0000000    0.0000000    0.0000000
C       -1.5205842410     0.4180034800    -1.5014876475  0.00    0.0000000    0.0000000    0.0000000
H       -0.9810859678     1.1845717151    -2.0410007257  0.00    0.0000000    0.0000000    0.0000000
H       -1.7261199217    -0.5024472345    -2.0288691790  0.00    0.0000000    0.0000000    0.0000000
H       -1.8998275329     1.6258683089     0.2101858569  0.00    0.0000000    0.0000000    0.0000000
C       -2.8579939557    -0.2802789495     0.3962199510  0.00    0.0000000    0.0000000    0.0000000
N       -3.5280670465    -1.0359830596     0.9440359919  0.00    0.0000000    0.0000000    0.0000000
16
E =   202.000000000000
C        2.1740850149     0.1493103101     0.2295723895  0.00    0.0000000    0.0000000    0.0000000
O        1.6515088819     1.2580807253     0.3030357691  0.00    0.0000000    0.0000000    0.0000000
O        1.4724779724    -0.8943579717    -0.1172541107  0.00    0.0000000    0.0000000    0.0000000
C        3.6327584381    -0.0717762722     0.5085080903  0.00    0.0000000    0.0000000    0.0000000
H        4.1960421157     0.3142715286    -0.3415847823  0.00    0.0000000    0.0000000    0.0000000
H        3.9095029046     0.5072367012     1.3877134954  0.00    0.0000000    0.0000000    0.0000000
H        3.8666127234    -1.1207823304     0.6494837640  0.00    0.0000000    0.0000000    0.0000000
O       -0.0671734294    -0.2869382035    -0.3793683533  0.00    0.0000000    0.0000000    0.0000000
H        0.2968597572     0.6272127184    -0.1185996887  0.00    0.0000000    0.0000000    0.0000000
C       -2.0490079712     0.6773800653    -0.2878619902  0.00    0.0000000    0.0000000    0.0000000
C       -1.5034430723     0.4106311294    -1.4983526078  0.00    0.0000000    0.0000000    0.0000000
H       -0.9796262334     1.1842988653    -2.0421076389  0.00    0.0000000    0.0000000    0.0000000
H       -1.7246238861    -0.5032935552    -2.0296845975  0.00    0.0000000    0.0000000    0.0000000
H       -1.8982633490     1.6259362653     0.2101006988  0.00    0.0000000    0.0000000    0.0000000
C       -2.8561317725    -0.2808421304     0.3970849389  0.00    0.0000000    0.0000000    0.0000000
N       -3.5274008738    -1.0359478980     0.9438087802  0.00    0.0000000    0.0000000    0.0000000
16
E =   201.000000000000
C        2.1748472690     0.1431082236     0.2286668322  0.00    0.0000000    0.0000000    0.0000000
O        1.6487086040     1.2567252751     0.3019285089  0.00    0.0000000    0.0000000    0.0000000
O        1.4896498879    -0.8995227738    -0.1145481817  0.00    0.0000000    0.0000000    0.0000000
C        3.6354130253    -0.0696509647     0.5098728136  0.00    0.0000000    0.0000000    0.0000000
H        4.1979733526     0.3149814958    -0.3409785243  0.00    0.0000000    0.0000000    0.0000000
H        3.9116033921     0.5086808004     1.3888483717  0.00    0.0000000    0.0000000    0.0000000
H        3.8681852064    -1.1193851374     0.6505164776  0.00    0.0000000    0.0000000    0.0000000
O       -0.1060183768    -0.2688199451    -0.3880346386  0.00    0.0000000    0.0000000    0.0000000
H        0.3011255457     0.6289661857    -0.1185490906  0.00    0.0000000    0.0000000    0.0000000
C       -2.0407923187     0.6735758171    -0.2817708682  0.00    0.0000000    0.0000000    0.0000000
C       -1.4862979936     0.4032997823    -1.4960602266  0.00    0.0000000    0.0000000    0.0000000
H       -0.9782720274     1.1840080712    -2.0432602304  0.00    0.0000000    0.0000000    0.0000000
H       -1.7232340498    -0.5040703994    -2.0305243920  0.00    0.0000000    0.0000000    0.0000000
H       -1.8966597213     1.6259643686     0.2099698724  0.00    0.0000000    0.0000000    0.0000000
C       -2.8543562035    -0.2814668318     0.3978806009  0.00    0.0000000    0.0000000    0.0000000
N       -3.5266681456    -1.0359226123     0.9435665901  0.00    0.0000000    0.0000000    0.0000000
16
E =     1.000000000000
C        2.1760513947     0.1365910202     0.2278035571  0.00    0.0000000    0.0000000    0.0000000
O        1.6455886292     1.2554545511     0.3007170505  0.00    0.0000000    0.0000000    0.0000000
O        1.5063333313    -0.9044759059    -0.1120786083  0.00    0.0000000    0.0000000    0.0000000
C        3.6380861229    -0.0675098839     0.5112381391  0.00    0.0000000    0.0000000    0.0000000
H        4.2000019719     0.3156205209    -0.3403805255  0.00    0.0000000    0.0000000    0.0000000
H        3.9138029453     0.5100534229     1.3899713877  0.00    0.0000000    0.0000000    0.0000000
H        3.8697454895    -1.1180690425     0.6515095019  0.00    0.0000000    0.0000000    0.0000000
O       -0.1449540148    -0.2505304524    -0.3960523029  0.00    0.0000000    0.0000000    0.0000000
H        0.3057175248     0.6302934515    -0.1185738374  0.00    0.0000000    0.0000000    0.0000000
C       -2.0320336391     0.6695569219    -0.2754641238  0.00    0.0000000    0.0000000    0.0000000
C       -1.4690603853     0.3959926785    -1.4943846234  0.00    0.0000000    0.0000000    0.0000000
H       -0.9769449816     1.1837363553    -2.0444580910  0.00    0.0000000    0.0000000    0.0000000
H       -1.7218475627    -0.5047718565    -2.0314078661  0.00    0.0000000    0.0000000    0.0000000
H       -1.8949571194     1.6259436681     0.2098397237  0.00    0.0000000    0.0000000    0.0000000
C       -2.8525955746    -0.2821493794     0.3986679128  0.00    0.0000000    0.0000000    0.0000000
N       -3.5258772909    -1.0359184575     0.9433029597  0.00    0.0000000    0.0000000    0.0000000
16
E =     2.000000000000
C        2.1772430022     0.1300694406     0.2269330982  0.00    0.0000000    0.0000000    0.0000000
O        1.6424641116     1.2541857172     0.2995045263  0.00    0.0000000    0.0000000    0.0000000
O        1.5230127425    -0.9094216211    -0.1096069432  0.00    0.0000000    0.0000000    0.0000000
C        3.6407544850    -0.0653715293     0.5126055497  0.00    0.0000000    0.0000000    0.0000000
H        4.2020253895     0.3162651813    -0.3397864929  0.00    0.0000000    0.0000000    0.0000000
H        3.9160083794     0.5114152380     1.3911048185  0.00    0.0000000    0.0000000    0.0000000
H        3.8713018612    -1.1167562360     0.6525030234  0.00    0.0000000    0.0000000    0.0000000
O       -0.1838762445    -0.2322474947    -0.4040754690  0.00    0.0000000    0.0000000    0.0000000
H        0.3103035323     0.6316313102    -0.1185920580  0.00    0.0000000    0.0000000    0.0000000
C       -2.0232702686     0.6655387547    -0.2691597944  0.00    0.0000000    0.0000000    0.0000000
C       -1.4518177434     0.3886869166    -1.4926945639  0.00    0.0000000    0.0000000    0.0000000
H       -0.9756135503     1.1834635040    -2.0456619947  0.00    0.0000000    0.0000000    0.0000000
H       -1.7204756923    -0.5054832245    -2.0322933027  0.00    0.0000000    0.0000000    0.0000000
H       -1.8932592431     1.6259253586     0.2096976635  0.00    0.0000000    0.0000000    0.0000000
C       -2.8508393300    -0.2828303759     0.3994554699  0.00    0.0000000    0.0000000    0.0000000
N       -3.5250800025    -1.0359140142     0.9430387420  0.00    0.0000000    0.0000000    0.0000000
16
E =     3.000000000000
C        2.1789029012     0.1234033315     0.2261318932  0.00    0.0000000    0.0000000    0.0000000
O        1.6389590568     1.2528535794     0.2981600163  0.00    0.0000000    0.0000000    0.0000000
O        1.5388449669    -0.9142125214    -0.1074476641  0.00    0.0000000    0.0000000    0.0000000
C        3.6434851119    -0.0631544700     0.5140113182  0.00    0.0000000    0.0000000    0.0000000
H        4.2041711183     0.3169047788    -0.3391859449  0.00    0.0000000    0.0000000    0.0000000
H        3.9183593341     0.5127859271     1.3922538230  0.00    0.0000000    0.0000000    0.0000000
H        3.8729068329    -1.1154577514     0.6534910045  0.00    0.0000000    0.0000000    0.0000000
O       -0.2227733350    -0.2137002138    -0.4114479558  0.00    0.0000000    0.0000000    0.0000000
H        0.3152877953     0.6327358612    -0.1186592540  0.00    0.0000000    0.0000000    0.0000000
C       -2.0138244476     0.6612548124    -0.2627058532  0.00    0.0000000    0.0000000    0.0000000
C       -1.4343847841     0.3813518688    -1.4915010311  0.00    0.0000000    0.0000000    0.0000000
H       -0.9742704063     1.1831777557    -2.0469318032  0.00    0.0000000    0.0000000    0.0000000
H       -1.7190476016    -0.5061335110    -2.0332512654  0.00    0.0000000    0.0000000    0.0000000
H       -1.8914179050     1.6258682919     0.2095584396  0.00    0.0000000    0.0000000    0.0000000
C       -2.8490292942    -0.2835910786     0.4002352202  0.00    0.0000000    0.0000000    0.0000000
N       -3.5242251543    -1.0359213556     0.9427628527  0.00    0.0000000    0.0000000    0.0000000
16
E =     4.000000000000
C        2.1811611870     0.1167560805     0.2254629947  0.00    0.0000000    0.0000000    0.0000000
O        1.6349123844     1.2513012914     0.2966046870  0.00    0.0000000    0.0000000    0.0000000
O        1.5536671764    -0.9190050856    -0.1056108127  0.00    0.0000000    0.0000000    0.0000000
C        3.6463079361    -0.0608109487     0.5154536601  0.00    0.0000000    0.0000000    0.0000000
H        4.2064695908     0.3175878517    -0.3385605046  0.00    0.0000000    0.0000000    0.0000000
H        3.9208895582     0.5142080687     1.3934406631  0.00    0.0000000    0.0000000    0.0000000
H        3.8746016434    -1.1140806814     0.6544841263  0.00    0.0000000    0.0000000    0.0000000
O       -0.2615770629    -0.1947269943    -0.4180098665  0.00    0.0000000    0.0000000    0.0000000
H        0.3207817435     0.6337450050    -0.1187538460  0.00    0.0000000    0.0000000    0.0000000
C       -2.0034073651     0.6566411234    -0.2562095881  0.00    0.0000000    0.0000000    0.0000000
C       -1.4169598680     0.3740658912    -1.4908369432  0.00    0.0000000    0.0000000    0.0000000
H       -0.9728604530     1.1828702194    -2.0482844676  0.00    0.0000000    0.0000000    0.0000000
H       -1.7175314940    -0.5067145133    -2.0343078413  0.00    0.0000000    0.0000000    0.0000000
H       -1.8893740563     1.6257185280     0.2093747001  0.00    0.0000000    0.0000000    0.0000000
C       -2.8471228529    -0.2844772189     0.4010439134  0.00    0.0000000    0.0000000    0.0000000
N       -3.5232981183    -1.0359405999     0.9424316016  0.00    0.0000000    0.0000000    0.0000000
16
E =     5.000000000000
C        2.1838819786     0.1103687737     0.2249291699  0.00    0.0000000    0.0000000    0.0000000
O        1.6302779763     1.2492545222     0.2947613533  0.00    0.0000000    0.0000000    0.0000000
O        1.5675077152    -0.9239161639    -0.1040382908  0.00    0.0000000    0.0000000    0.0000000
C        3.6492702000    -0.0583024763     0.5169439060  0.00    0.0000000    0.0000000    0.0000000
H        4.2089588615     0.3183918712    -0.3378821706  0.00    0.0000000    0.0000000    0.0000000
H        3.9236044283     0.5158070450     1.3947245469  0.00    0.0000000    0.0000000    0.0000000
H        3.8764291133    -1.1125208426     0.6555435752  0.00    0.0000000    0.0000000    0.0000000
O       -0.3002232512    -0.1752207584    -0.4236562425  0.00    0.0000000    0.0000000    0.0000000
H        0.3268674205     0.6348519046    -0.1188667523  0.00    0.0000000    0.0000000    0.0000000
C       -1.9918379086     0.6516604383    -0.2498142713  0.00    0.0000000    0.0000000    0.0000000
C       -1.3998064398     0.3669711059    -1.4906590015  0.00    0.0000000    0.0000000    0.0000000
H       -0.9713064520     1.1825298952    -2.0497924598  0.00    0.0000000    0.0000000    0.0000000
H       -1.7158490743    -0.5072678334    -2.0355340873  0.00    0.0000000    0.0000000    0.0000000
H       -1.8870675178     1.6254485902     0.2091026277  0.00    0.0000000    0.0000000    0.0000000
C       -2.8450203752    -0.2855173476     0.4018561298  0.00    0.0000000    0.0000000    0.0000000
N       -3.5223183590    -1.0359826376     0.9420444846  0.00    0.0000000    0.0000000    0.0000000
16
E =     6.000000000000
C        2.1870436977     0.1043778627     0.2245250654  0.00    0.0000000    0.0000000    0.0000000
O        1.6248259963     1.2464109571     0.2925146107  0.00    0.0000000    0.0000000    0.0000000
O        1.5801863154    -0.9289962151    -0.1027695702  0.00    0.0000000    0.0000000    0.0000000
C        3.6524226038    -0.0555465009     0.5185026451  0.00    0.0000000    0.0000000    0.0000000
H        4.2117019792     0.3194086722    -0.3371297053  0.00    0.0000000    0.0000000    0.0000000
H        3.9265534111     0.5176982041     1.3961299530  0.00    0.0000000    0.0000000    0.0000000
H        3.8784537028    -1.1106571259     0.6567112648  0.00    0.0000000    0.0000000    0.0000000
O       -0.3384970965    -0.1550401471    -0.4280167989  0.00    0.0000000    0.0000000    0.0000000
H        0.3337534360     0.6362741455    -0.1189516584  0.00    0.0000000    0.0000000    0.0000000
C       -1.9788091606     0.6462517888    -0.2435209030  0.00    0.0000000    0.0000000    0.0000000
C       -1.3831588589     0.3601680758    -1.4911915569  0.00    0.0000000    0.0000000    0.0000000
H       -0.9695255833     1.1821694565    -2.0515348186  0.00    0.0000000    0.0000000    0.0000000
H       -1.7139128986    -0.5078354000    -2.0370049510  0.00    0.0000000    0.0000000    0.0000000
H       -1.8844072502     1.6249845118     0.2086572571  0.00    0.0000000    0.0000000    0.0000000
C       -2.8426151302    -0.2867345958     0.4026597030  0.00    0.0000000    0.0000000    0.0000000
N       -3.5212880535    -1.0360397432     0.9415536099  0.00    0.0000000    0.0000000    0.0000000
16
E =     7.000000000000
C        2.1905448722     0.0987890502     0.2242198878  0.00    0.0000000    0.0000000    0.0000000
O        1.6183049030     1.2424954926     0.2897115116  0.00    0.0000000    0.0000000    0.0000000
O        1.5919568042    -0.9343082767    -0.1017668440  0.00    0.0000000    0.0000000    0.0000000
C        3.6558068741    -0.0524770078     0.5201608129  0.00    0.0000000    0.0000000    0.0000000
H        4.2147464798     0.3207267446    -0.3362835329  0.00    0.0000000    0.0000000    0.0000000
H        3.9297487214     0.5200096932     1.3977058989  0.00    0.0000000    0.0000000    0.0000000
H        3.8807623115    -1.1083677395     0.6580307939  0.00    0.0000000    0.0000000    0.0000000
O       -0.3761408323    -0.1341975504    -0.4305024252  0.00    0.0000000    0.0000000    0.0000000
H        0.3416841341     0.6382825720    -0.1189170032  0.00    0.0000000    0.0000000    0.0000000
C       -1.9641551538     0.6404151339    -0.2373813518  0.00    0.0000000    0.0000000    0.0000000
C       -1.3676581782     0.3539811473    -1.4928754909  0.00    0.0000000    0.0000000    0.0000000
H       -0.9674044125     1.1818053638    -2.0536263476  0.00    0.0000000    0.0000000    0.0000000
H       -1.7116408411    -0.5084594907    -2.0388326706  0.00    0.0000000    0.0000000    0.0000000
H       -1.8813064518     1.6242642319     0.2079468022  0.00    0.0000000    0.0000000    0.0000000
C       -2.8397701255    -0.2881391161     0.4034082275  0.00    0.0000000    0.0000000    0.0000000
N       -3.5202115615    -1.0360799193     0.9408880605  0.00    0.0000000    0.0000000    0.0000000
16
E =     8.000000000000
C        2.1943005588     0.0936252913     0.2239674612  0.00    0.0000000    0.0000000    0.0000000
O        1.6102011914     1.2370627554     0.2861102733  0.00    0.0000000    0.0000000    0.0000000
O        1.6029281163    -0.9399124128    -0.1010775918  0.00    0.0000000    0.0000000    0.0000000
C        3.6594829609    -0.0489463825     0.5219722929  0.00    0.0000000    0.0000000    0.0000000
H        4.2181874743     0.3224949220    -0.3352641851  0.00    0.0000000    0.0000000    0.0000000
H        3.9332525382     0.5229060468     1.3995315981  0.00    0.0000000    0.0000000    0.0000000
H        3.8834405268    -1.1054806395     0.6596047113  0.00    0.0000000    0.0000000    0.0000000
O       -0.4124996675    -0.1128020865    -0.4300436353  0.00    0.0000000    0.0000000    0.0000000
H        0.3513998150     0.6413632695    -0.1184290231  0.00    0.0000000    0.0000000    0.0000000
C       -1.9475323916     0.6341719491    -0.2314402777  0.00    0.0000000    0.0000000    0.0000000
C       -1.3542964950     0.3488822251    -1.4964862554  0.00    0.0000000    0.0000000    0.0000000
H       -0.9647232644     1.1815561918    -2.0562480340  0.00    0.0000000    0.0000000    0.0000000
H       -1.7088726659    -0.5092252863    -2.0412210949  0.00    0.0000000    0.0000000    0.0000000
H       -1.8776587164     1.6231882563     0.2067644506  0.00    0.0000000    0.0000000    0.0000000
C       -2.8362939653    -0.2897321863     0.4039978557  0.00    0.0000000    0.0000000    0.0000000
N       -3.5190669650    -1.0360345716     0.9399420541  0.00    0.0000000    0.0000000    0.0000000
16
E =     9.000000000000
C        2.1980220508     0.0884370428     0.2236431172  0.00    0.0000000    0.0000000    0.0000000
O        1.6004652681     1.2303521054     0.2817216104  0.00    0.0000000    0.0000000    0.0000000
O        1.6133156725    -0.9456545343    -0.1006419077  0.00    0.0000000    0.0000000    0.0000000
C        3.6633334828    -0.0448930625     0.5239360051  0.00    0.0000000    0.0000000    0.0000000
H        4.2220022080     0.3247399596    -0.3340529123  0.00    0.0000000    0.0000000    0.0000000
H        3.9370219250     0.5263989514     1.4015898599  0.00    0.0000000    0.0000000    0.0000000
H        3.8864887009    -1.1019640685     0.6614377906  0.00    0.0000000    0.0000000    0.0000000
O       -0.4469988440    -0.0913855242    -0.4265761310  0.00    0.0000000    0.0000000    0.0000000
H        0.3631590547     0.6458800530    -0.1172509371  0.00    0.0000000    0.0000000    0.0000000
C       -1.9293786847     0.6276604109    -0.2256814512  0.00    0.0000000    0.0000000    0.0000000
C       -1.3433225956     0.3450318826    -1.5019486314  0.00    0.0000000    0.0000000    0.0000000
H       -0.9614489109     1.1815661115    -2.0594919461  0.00    0.0000000    0.0000000    0.0000000
H       -1.7056656061    -0.5102321489    -2.0442836372  0.00    0.0000000    0.0000000    0.0000000
H       -1.8734700684     1.6218031012     0.2050864596  0.00    0.0000000    0.0000000    0.0000000
C       -2.8321432105    -0.2914039640     0.4043834159  0.00    0.0000000    0.0000000    0.0000000
N       -3.5178122310    -1.0358011802     0.9386286249  0.00    0.0000000    0.0000000    0.0000000
16
E =    10.000000000000
C        2.2016300676     0.0832858209     0.2232133019  0.00    0.0000000    0.0000000    0.0000000
O        1.5886629933     1.2221429783     0.2763943839  0.00    0.0000000    0.0000000    0.0000000
O        1.6232254713    -0.9517029949    -0.1004883144  0.00    0.0000000    0.0000000    0.0000000
C        3.6673168639    -0.0401997339     0.5261188934  0.00    0.0000000    0.0000000    0.0000000
H        4.2262163978     0.3276260707    -0.3325225443  0.00    0.0000000    0.0000000    0.0000000
H        3.9410354318     0.5306323249     1.4039702639  0.00    0.0000000    0.0000000    0.0000000
H        3.8899859388    -1.0976524558     0.6636196158  0.00    0.0000000    0.0000000    0.0000000
O       -0.4783962064    -0.0704479669    -0.4197358463  0.00    0.0000000    0.0000000    0.0000000
H        0.3778694348     0.6524725644    -0.1147938998  0.00    0.0000000    0.0000000    0.0000000
C       -1.9103140278     0.6212737694    -0.2201869430  0.00    0.0000000    0.0000000    0.0000000
C       -1.3354046202     0.3427440749    -1.5094029906  0.00    0.0000000    0.0000000    0.0000000
H       -0.9574524321     1.1820616084    -2.0634119477  0.00    0.0000000    0.0000000    0.0000000
H       -1.7019648914    -0.5114908135    -2.0481210658  0.00    0.0000000    0.0000000    0.0000000
H       -1.8687698248     1.6201474642     0.2028427317  0.00    0.0000000    0.0000000    0.0000000
C       -2.8272447241    -0.2930564431     0.4045075313  0.00    0.0000000    0.0000000    0.0000000
N       -3.5164283360    -1.0353064851     0.9369001990  0.00    0.0000000    0.0000000    0.0000000
16
E =    11.000000000000
C        2.2049281022     0.0779323585     0.2226578534  0.00    0.0000000    0.0000000    0.0000000
O        1.5746003330     1.2125357840     0.2701929724  0.00    0.0000000    0.0000000    0.0000000
O        1.6329681507    -0.9580337544    -0.1005536163  0.00    0.0000000    0.0000000    0.0000000
C        3.6712811685    -0.0347503640     0.5285508927  0.00    0.0000000    0.0000000    0.0000000
H        4.2307728171     0.3312705895    -0.3306287501  0.00    0.0000000    0.0000000    0.0000000
H        3.9452443437     0.5356409339     1.4066926705  0.00    0.0000000    0.0000000    0.0000000
H        3.8939220101    -1.0924626492     0.6661438992  0.00    0.0000000    0.0000000    0.0000000
O       -0.5058516660    -0.0507973576    -0.4106840839  0.00    0.0000000    0.0000000    0.0000000
H        0.3963979474     0.6619367247    -0.1103876687  0.00    0.0000000    0.0000000    0.0000000
C       -1.8917240736     0.6156547976    -0.2149546596  0.00    0.0000000    0.0000000    0.0000000
C       -1.3300654707     0.3419229158    -1.5177347303  0.00    0.0000000    0.0000000    0.0000000
H       -0.9527768612     1.1832405486    -2.0678322129  0.00    0.0000000    0.0000000    0.0000000
H       -1.6978374192    -0.5128894019    -2.0526562907  0.00    0.0000000    0.0000000    0.0000000
H       -1.8637580823     1.6184578770     0.2002561353  0.00    0.0000000    0.0000000    0.0000000
C       -2.8217286746    -0.2944479674     0.4044861388  0.00    0.0000000    0.0000000    0.0000000
N       -3.5148503090    -1.0344537699     0.9347855763  0.00    0.0000000    0.0000000    0.0000000
16
E =    12.000000000000
C        2.2078513793     0.0721985143     0.2220006600  0.00    0.0000000    0.0000000    0.0000000
O        1.5582122703     1.2017604499     0.2632875406  0.00    0.0000000    0.0000000    0.0000000
O        1.6427877733    -0.9646560918    -0.1007654368  0.00    0.0000000    0.0000000    0.0000000
C        3.6751141587    -0.0284754972     0.5312591163  0.00    0.0000000    0.0000000    0.0000000
H        4.2356120753     0.3357874953    -0.3282418845  0.00    0.0000000    0.0000000    0.0000000
H        3.9495758881     0.5413719284     1.4098050372  0.00    0.0000000    0.0000000    0.0000000
H        3.8983132974    -1.0863372368     0.6690116361  0.00    0.0000000    0.0000000    0.0000000
O       -0.5285882311    -0.0333789262    -0.4013075416  0.00    0.0000000    0.0000000    0.0000000
H        0.4199886719     0.6751138929    -0.1033436951  0.00    0.0000000    0.0000000    0.0000000
C       -1.8755056340     0.6116796513    -0.2100299056  0.00    0.0000000    0.0000000    0.0000000
C       -1.3263345425     0.3423408744    -1.5253724691  0.00    0.0000000    0.0000000    0.0000000
H       -0.9475947571     1.1852370551    -2.0722881429  0.00    0.0000000    0.0000000    0.0000000
H       -1.6933480079    -0.5140230344    -2.0575612661  0.00    0.0000000    0.0000000    0.0000000
H       -1.8586281630     1.6171489421     0.1977966251  0.00    0.0000000    0.0000000    0.0000000
C       -2.8158719060    -0.2953242701     0.4045490637  0.00    0.0000000    0.0000000    0.0000000
N       -3.5130370002    -1.0332340960     0.9324601493  0.00    0.0000000    0.0000000    0.0000000
16
E =    13.000000000000
C        2.2103872325     0.0661304041     0.2212697273  0.00    0.0000000    0.0000000    0.0000000
O        1.5401326205     1.1903849404     0.2561438349  0.00    0.0000000    0.0000000    0.0000000
O        1.6526764834    -0.9714305371    -0.1010712787  0.00    0.0000000    0.0000000    0.0000000
C        3.6786582196    -0.0215005670     0.5341804940  0.00    0.0000000    0.0000000    0.0000000
H        4.2405375993     0.3411311773    -0.3254008103  0.00    0.0000000    0.0000000    0.0000000
H        3.9538944195     0.5476123126     1.4132418368  0.00    0.0000000    0.0000000    0.0000000
H        3.9030338015    -1.0794371048     0.6720625041  0.00    0.0000000    0.0000000    0.0000000
O       -0.5459486992    -0.0193230725    -0.3933585189  0.00    0.0000000    0.0000000    0.0000000
H        0.4491506054     0.6922531854    -0.0934419375  0.00    0.0000000    0.0000000    0.0000000
C       -1.8633903223     0.6099623919    -0.2056327475  0.00    0.0000000    0.0000000    0.0000000
C       -1.3234168062     0.3437995084    -1.5311228101  0.00    0.0000000    0.0000000    0.0000000
H       -0.9422350423     1.1880258105    -2.0761606691  0.00    0.0000000    0.0000000    0.0000000
H       -1.6886826329    -0.5142881735    -2.0623089791  0.00    0.0000000    0.0000000    0.0000000
H       -1.8536544717     1.6167218798     0.1960735289  0.00    0.0000000    0.0000000    0.0000000
C       -2.8101972825    -0.2954495263     0.4049043573  0.00    0.0000000    0.0000000    0.0000000
N       -3.5110034912    -1.0317203372     0.9302274709  0.00    0.0000000    0.0000000    0.0000000
16
E =    14.000000000000
C        2.2125834691     0.0599544211     0.2205174805  0.00    0.0000000    0.0000000    0.0000000
O        1.5227130040     1.1796407180     0.2496060497  0.00    0.0000000    0.0000000    0.0000000
O        1.6624405917    -0.9781310698    -0.1014328044  0.00    0.0000000    0.0000000    0.0000000
C        3.6817543818    -0.0140642715     0.5371377254  0.00    0.0000000    0.0000000    0.0000000
H        4.2452865246     0.3471904715    -0.3222586138  0.00    0.0000000    0.0000000    0.0000000
H        3.9579517627     0.5541863751     1.4168047378  0.00    0.0000000    0.0000000    0.0000000
H        3.9078727323    -1.0719525984     0.6751176846  0.00    0.0000000    0.0000000    0.0000000
O       -0.5592462059    -0.0097096554    -0.3878587319  0.00    0.0000000    0.0000000    0.0000000
H        0.4829911015     0.7130797325    -0.0812264700  0.00    0.0000000    0.0000000    0.0000000
C       -1.8556827551     0.6103044562    -0.2019873885  0.00    0.0000000    0.0000000    0.0000000
C       -1.3210156549     0.3461186446    -1.5347443490  0.00    0.0000000    0.0000000    0.0000000
H       -0.9370895766     1.1913664457    -2.0791126844  0.00    0.0000000    0.0000000    0.0000000
H       -1.6841442686    -0.5133345501    -2.0666309635  0.00    0.0000000    0.0000000    0.0000000
H       -1.8491619547     1.6174782102     0.1953794921  0.00    0.0000000    0.0000000    0.0000000
C       -2.8053205382    -0.2946982521     0.4055764921  0.00    0.0000000    0.0000000    0.0000000
N       -3.5088950207    -1.0300916122     0.9283305429  0.00    0.0000000    0.0000000    0.0000000
16
E =    15.000000000000
C        2.2145440269     0.0535195909     0.2196750992  0.00    0.0000000    0.0000000    0.0000000
O        1.5071883236     1.1699129284     0.2439196476  0.00    0.0000000    0.0000000    0.0000000
O        1.6719960424    -0.9850316591    -0.1019255242  0.00    0.0000000    0.0000000    0.0000000
C        3.6843035641    -0.0061552464     0.5400525697  0.00    0.0000000    0.0000000    0.0000000
H        4.2496348226     0.3539584072    -0.3189679623  0.00    0.0000000    0.0000000    0.0000000
H        3.9614775461     0.5612726038     1.4203426549  0.00    0.0000000    0.0000000    0.0000000
H        3.9127207489    -1.0637688407     0.6781848566  0.00    0.0000000    0.0000000    0.0000000
O       -0.5700542700    -0.0028623946    -0.3840351972  0.00    0.0000000    0.0000000    0.0000000
H        0.5192011149     0.7361111530    -0.0677596594  0.00    0.0000000    0.0000000    0.0000000
C       -1.8509508626     0.6117793184    -0.1991250662  0.00    0.0000000    0.0000000    0.0000000
C       -1.3191322964     0.3487707903    -1.5370797699  0.00    0.0000000    0.0000000    0.0000000
H       -0.9324480274     1.1948041628    -2.0813309271  0.00    0.0000000    0.0000000    0.0000000
H       -1.6800415455    -0.5114773703    -2.0706864824  0.00    0.0000000    0.0000000    0.0000000
H       -1.8452861094     1.6191073123     0.1954445042  0.00    0.0000000    0.0000000    0.0000000
C       -2.8015154192    -0.2933639178     0.4064678816  0.00    0.0000000    0.0000000    0.0000000
N       -3.5069627593    -1.0286076654     0.9267935344  0.00    0.0000000    0.0000000    0.0000000
16
E =    16.000000000000
C        2.2162452790     0.0462636262     0.2184992651  0.00    0.0000000    0.0000000    0.0000000
O        1.4968632557     1.1620067454     0.2397398655  0.00    0.0000000    0.0000000    0.0000000
O        1.6818303705    -0.9932438715    -0.1027524752  0.00    0.0000000    0.0000000    0.0000000
C        3.6860608304     0.0031623043     0.5429975281  0.00    0.0000000    0.0000000    0.0000000
H        4.2533080784     0.3624049101    -0.3154552215  0.00    0.0000000    0.0000000    0.0000000
H        3.9640039291     0.5701733757     1.4238665179  0.00    0.0000000    0.0000000    0.0000000
H        3.9177230092    -1.0536341383     0.6816215066  0.00    0.0000000    0.0000000    0.0000000
O       -0.5804180600     0.0019157351    -0.3813571821  0.00    0.0000000    0.0000000    0.0000000
H        0.5559199886     0.7615087302    -0.0536236202  0.00    0.0000000    0.0000000    0.0000000
C       -1.8492845234     0.6140741897    -0.1970168066  0.00    0.0000000    0.0000000    0.0000000
C       -1.3183576043     0.3514419684    -1.5389379159  0.00    0.0000000    0.0000000    0.0000000
H       -0.9285938720     1.1979253167    -2.0834999711  0.00    0.0000000    0.0000000    0.0000000
H       -1.6767083126    -0.5091922750    -2.0751720518  0.00    0.0000000    0.0000000    0.0000000
H       -1.8424499130     1.6213931261     0.1957568001  0.00    0.0000000    0.0000000    0.0000000
C       -2.7993127798    -0.2916160034     0.4075114484  0.00    0.0000000    0.0000000    0.0000000
N       -3.5056813320    -1.0275378631     0.9255126934  0.00    0.0000000    0.0000000    0.0000000
16
E =    17.000000000000
C        2.2183495328     0.0371808890     0.2167353287  0.00    0.0000000    0.0000000    0.0000000
O        1.4990530424     1.1575719201     0.2386263855  0.00    0.0000000    0.0000000    0.0000000
O        1.6919327627    -1.0040086819    -0.1043155382  0.00    0.0000000    0.0000000    0.0000000
C        3.6865101562     0.0153039572     0.5460164953  0.00    0.0000000    0.0000000    0.0000000
H        4.2552771413     0.3746151418    -0.3116900479  0.00    0.0000000    0.0000000    0.0000000
H        3.9638517926     0.5836689529     1.4270870019  0.00    0.0000000    0.0000000    0.0000000
H        3.9233909263    -1.0391714609     0.6861886266  0.00    0.0000000    0.0000000    0.0000000
O       -0.5921571968     0.0051684123    -0.3794403567  0.00    0.0000000    0.0000000    0.0000000
H        0.5881887461     0.7893898442    -0.0400742943  0.00    0.0000000    0.0000000    0.0000000
C       -1.8522283522     0.6167906160    -0.1963165854  0.00    0.0000000    0.0000000    0.0000000
C       -1.3204633186     0.3534925933    -1.5411915531  0.00    0.0000000    0.0000000    0.0000000
H       -0.9267287346     1.1996669849    -2.0866047506  0.00    0.0000000    0.0000000    0.0000000
H       -1.6753073498    -0.5072775031    -2.0812500762  0.00    0.0000000    0.0000000    0.0000000
H       -1.8420953372     1.6241414056     0.1955760410  0.00    0.0000000    0.0000000    0.0000000
C       -2.8004874941    -0.2896959610     0.4086657465  0.00    0.0000000    0.0000000    0.0000000
N       -3.5062867281    -1.0276062387     0.9245139863  0.00    0.0000000    0.0000000    0.0000000
16
E =    18.000000000000
C        2.2224627953     0.0270964339     0.2147171662  0.00    0.0000000    0.0000000    0.0000000
O        1.5176093977     1.1569301256     0.2413327179  0.00    0.0000000    0.0000000    0.0000000
O        1.7007743941    -1.0156783774    -0.1066163640  0.00    0.0000000    0.0000000    0.0000000
C        3.6862570588     0.0289232800     0.5487851954  0.00    0.0000000    0.0000000    0.0000000
H        4.2541717334     0.3910028791    -0.3083040203  0.00    0.0000000    0.0000000    0.0000000
H        3.9586955803     0.6026083152     1.4289637018  0.00    0.0000000    0.0000000    0.0000000
H        3.9307766027    -1.0210295290     0.6923151320  0.00    0.0000000    0.0000000    0.0000000
O       -0.6033484666     0.0078732262    -0.3780452902  0.00    0.0000000    0.0000000    0.0000000
H        0.6059339406     0.8160251765    -0.0302646268  0.00    0.0000000    0.0000000    0.0000000
C       -1.8610707656     0.6192527102    -0.1978710368  0.00    0.0000000    0.0000000    0.0000000
C       -1.3268828759     0.3540293523    -1.5439198160  0.00    0.0000000    0.0000000    0.0000000
H       -0.9286814599     1.1985466241    -2.0909297545  0.00    0.0000000    0.0000000    0.0000000
H       -1.6774763198    -0.5067038563    -2.0888175391  0.00    0.0000000    0.0000000    0.0000000
H       -1.8462966805     1.6266415238     0.1941112401  0.00    0.0000000    0.0000000    0.0000000
C       -2.8070530869    -0.2880782238     0.4096080561  0.00    0.0000000    0.0000000    0.0000000
N       -3.5101510689    -1.0295276743     0.9241137588  0.00    0.0000000    0.0000000    0.0000000
16
E =    19.000000000000
C        2.2291180303     0.0181265367     0.2132787122  0.00    0.0000000    0.0000000    0.0000000
O        1.5356980300     1.1550620670     0.2440170115  0.00    0.0000000    0.0000000    0.0000000
O        1.7092116262    -1.0248348910    -0.1087780540  0.00    0.0000000    0.0000000    0.0000000
C        3.6883075017     0.0403781327     0.5514128411  0.00    0.0000000    0.0000000    0.0000000
H        4.2523159429     0.4085312716    -0.3054210080  0.00    0.0000000    0.0000000    0.0000000
H        3.9504491388     0.6227977288     1.4296728344  0.00    0.0000000    0.0000000    0.0000000
H        3.9427114533    -1.0045003213     0.6996875185  0.00    0.0000000    0.0000000    0.0000000
O       -0.6118728715     0.0107625556    -0.3775252004  0.00    0.0000000    0.0000000    0.0000000
H        0.6216908694     0.8424374301    -0.0210942604  0.00    0.0000000    0.0000000    0.0000000
C       -1.8714106017     0.6215512898    -0.2002281877  0.00    0.0000000    0.0000000    0.0000000
C       -1.3341063569     0.3541533023    -1.5456906335  0.00    0.0000000    0.0000000    0.0000000
H       -0.9327765698     1.1964068794    -2.0945878187  0.00    0.0000000    0.0000000    0.0000000
H       -1.6815576170    -0.5058202336    -2.0954250843  0.00    0.0000000    0.0000000    0.0000000
H       -1.8533088698     1.6289193444     0.1924789281  0.00    0.0000000    0.0000000    0.0000000
C       -2.8162913591    -0.2862880281     0.4100811778  0.00    0.0000000    0.0000000    0.0000000
N       -3.5153691434    -1.0318561559     0.9244442716  0.00    0.0000000    0.0000000    0.0000000
16
E =    20.000000000000
C        2.2367254975     0.0100587006     0.2120706714  0.00    0.0000000    0.0000000    0.0000000
O        1.5537867575     1.1533603700     0.2468942961  0.00    0.0000000    0.0000000    0.0000000
O        1.7176351752    -1.0324835115    -0.1108699480  0.00    0.0000000    0.0000000    0.0000000
C        3.6923950081     0.0498235270     0.5538538060  0.00    0.0000000    0.0000000    0.0000000
H        4.2506990848     0.4261220671    -0.3030382871  0.00    0.0000000    0.0000000    0.0000000
H        3.9402026006     0.6431864967     1.4293218630  0.00    0.0000000    0.0000000    0.0000000
H        3.9595615626    -0.9897182206     0.7081245911  0.00    0.0000000    0.0000000    0.0000000
O       -0.6204046501     0.0147947044    -0.3769859423  0.00    0.0000000    0.0000000    0.0000000
H        0.6355459623     0.8660159783    -0.0128899059  0.00    0.0000000    0.0000000    0.0000000
C       -1.8814154376     0.6227451843    -0.2025983992  0.00    0.0000000    0.0000000    0.0000000
C       -1.3418459232     0.3535728660    -1.5473312292  0.00    0.0000000    0.0000000    0.0000000
H       -0.9387902123     1.1936452094    -2.0981945330  0.00    0.0000000    0.0000000    0.0000000
H       -1.6873232891    -0.5054800520    -2.1008412987  0.00    0.0000000    0.0000000    0.0000000
H       -1.8628240300     1.6303924708     0.1901027668  0.00    0.0000000    0.0000000    0.0000000
C       -2.8265365715    -0.2850876171     0.4098313937  0.00    0.0000000    0.0000000    0.0000000
N       -3.5217585847    -1.0339433164     0.9250039306  0.00    0.0000000    0.0000000    0.0000000
16
E =    21.000000000000
C        2.2452764032     0.0027511722     0.2111007220  0.00    0.0000000    0.0000000    0.0000000
O        1.5706178971     1.1515868941     0.2497479745  0.00    0.0000000    0.0000000    0.0000000
O        1.7261435462    -1.0388001108    -0.1128967217  0.00    0.0000000    0.0000000    0.0000000
C        3.6980240456     0.0576873121     0.5560433170  0.00    0.0000000    0.0000000    0.0000000
H        4.2501064493     0.4430008905    -0.3008841644  0.00    0.0000000    0.0000000    0.0000000
H        3.9292455078     0.6629398681     1.4282821671  0.00    0.0000000    0.0000000    0.0000000
H        3.9808303189    -0.9762274033     0.7172584301  0.00    0.0000000    0.0000000    0.0000000
O       -0.6280850391     0.0192617264    -0.3765217479  0.00    0.0000000    0.0000000    0.0000000
H        0.6489073377     0.8861917757    -0.0055620494  0.00    0.0000000    0.0000000    0.0000000
C       -1.8916959758     0.6234283108    -0.2048153746  0.00    0.0000000    0.0000000    0.0000000
C       -1.3498359949     0.3526358647    -1.5485901188  0.00    0.0000000    0.0000000    0.0000000
H       -0.9464963251     1.1908608782    -2.1018103820  0.00    0.0000000    0.0000000    0.0000000
H       -1.6942370573    -0.5058290684    -2.1045968333  0.00    0.0000000    0.0000000    0.0000000
H       -1.8745664750     1.6314562744     0.1871823991  0.00    0.0000000    0.0000000    0.0000000
C       -2.8369640299    -0.2845763038     0.4090470278  0.00    0.0000000    0.0000000    0.0000000
N       -3.5292446112    -1.0354124259     0.9256123214  0.00    0.0000000    0.0000000    0.0000000
16
E =    22.000000000000
C        2.2544914788    -0.0037449434     0.2103352889  0.00    0.0000000    0.0000000    0.0000000
O        1.5863438630     1.1495684309     0.2525748922  0.00    0.0000000    0.0000000    0.0000000
O        1.7350004843    -1.0441486176    -0.1148513324  0.00    0.0000000    0.0000000    0.0000000
C        3.7049667868     0.0645219563     0.5580532692  0.00    0.0000000    0.0000000    0.0000000
H        4.2509276959     0.4587137621    -0.2987961239  0.00    0.0000000    0.0000000    0.0000000
H        3.9187026357     0.6813902076     1.4267525090  0.00    0.0000000    0.0000000    0.0000000
H        4.0052091334    -0.9631944768     0.7265948399  0.00    0.0000000    0.0000000    0.0000000
O       -0.6355590130     0.0239656725    -0.3761126742  0.00    0.0000000    0.0000000    0.0000000
H        0.6619971078     0.9027278555     0.0008699704  0.00    0.0000000    0.0000000    0.0000000
C       -1.9019406223     0.6237160707    -0.2068293779  0.00    0.0000000    0.0000000    0.0000000
C       -1.3581337088     0.3515060536    -1.5495977370  0.00    0.0000000    0.0000000    0.0000000
H       -0.9558405893     1.1882969172    -2.1054303790  0.00    0.0000000    0.0000000    0.0000000
H       -1.7018923354    -0.5070042718    -2.1065848379  0.00    0.0000000    0.0000000    0.0000000
H       -1.8880893137     1.6323325907     0.1837754472  0.00    0.0000000    0.0000000    0.0000000
C       -2.8471382842    -0.2847526079     0.4079698210  0.00    0.0000000    0.0000000    0.0000000
N       -3.5378187366    -1.0361678282     0.9260700319  0.00    0.0000000    0.0000000    0.0000000
16
E =    23.000000000000
C        2.2643866534    -0.0096330506     0.2097160781  0.00    0.0000000    0.0000000    0.0000000
O        1.6010492510     1.1471233434     0.2553279404  0.00    0.0000000    0.0000000    0.0000000
O        1.7444700376    -1.0488756843    -0.1167347536  0.00    0.0000000    0.0000000    0.0000000
C        3.7130261277     0.0708658040     0.5599501330  0.00    0.0000000    0.0000000    0.0000000
H        4.2533909987     0.4732303073    -0.2966632805  0.00    0.0000000    0.0000000    0.0000000
H        3.9094900974     0.6983882692     1.4250983851  0.00    0.0000000    0.0000000    0.0000000
H        4.0313618548    -0.9502046382     0.7357890397  0.00    0.0000000    0.0000000    0.0000000
O       -0.6429037310     0.0289828783    -0.3757396340  0.00    0.0000000    0.0000000    0.0000000
H        0.6747127376     0.9155646813     0.0063311280  0.00    0.0000000    0.0000000    0.0000000
C       -1.9122318878     0.6237375389    -0.2086159546  0.00    0.0000000    0.0000000    0.0000000
C       -1.3668355311     0.3502286808    -1.5504060129  0.00    0.0000000    0.0000000    0.0000000
H       -0.9667228853     1.1860228141    -2.1090395744  0.00    0.0000000    0.0000000    0.0000000
H       -1.7099811066    -0.5090873377    -2.1069907428  0.00    0.0000000    0.0000000    0.0000000
H       -1.9029998577     1.6331446668     0.1799944232  0.00    0.0000000    0.0000000    0.0000000
C       -2.8570770280    -0.2854513846     0.4068138007  0.00    0.0000000    0.0000000    0.0000000
N       -3.5475035113    -1.0362922052     0.9262433029  0.00    0.0000000    0.0000000    0.0000000
16
E =    24.000000000000
C        2.2749370649    -0.0149781618     0.2092276675  0.00    0.0000000    0.0000000    0.0000000
O        1.6146998180     1.1441498954     0.2579200454  0.00    0.0000000    0.0000000    0.0000000
O        1.7548317874    -1.0532670523    -0.1185529995  0.00    0.0000000    0.0000000    0.0000000
C        3.7220915314     0.0770053303     0.5617947853  0.00    0.0000000    0.0000000    0.0000000
H        4.2575433588     0.4866274103    -0.2944827897  0.00    0.0000000    0.0000000    0.0000000
H        3.9022760381     0.7138930940     1.4235445535  0.00    0.0000000    0.0000000    0.0000000
H        4.0581668988    -0.9371834060     0.7446158880  0.00    0.0000000    0.0000000    0.0000000
O       -0.6501844261     0.0343699184    -0.3753587272  0.00    0.0000000    0.0000000    0.0000000
H        0.6869744911     0.9247384250     0.0108218555  0.00    0.0000000    0.0000000    0.0000000
C       -1.9225966703     0.6236051031    -0.2101643162  0.00    0.0000000    0.0000000    0.0000000
C       -1.3759955231     0.3488253675    -1.5510146199  0.00    0.0000000    0.0000000    0.0000000
H       -0.9790589195     1.1840066911    -2.1126372640  0.00    0.0000000    0.0000000    0.0000000
H       -1.7182686686    -0.5120332453    -2.1060985556  0.00    0.0000000    0.0000000    0.0000000
H       -1.9189026673     1.6339735967     0.1759003625  0.00    0.0000000    0.0000000    0.0000000
C       -2.8668679559    -0.2864665109     0.4057235112  0.00    0.0000000    0.0000000    0.0000000
N       -3.5582603652    -1.0359064720     0.9260316520  0.00    0.0000000    0.0000000    0.0000000
16
E =    25.000000000000
C        2.2861145942    -0.0198041184     0.2088655482  0.00    0.0000000    0.0000000    0.0000000
O        1.6273029810     1.1405957585     0.2602711950  0.00    0.0000000    0.0000000    0.0000000
O        1.7662889126    -1.0574451397    -0.1203047743  0.00    0.0000000    0.0000000    0.0000000
C        3.7320243829     0.0830516838     0.5636222027  0.00    0.0000000    0.0000000    0.0000000
H        4.2633097596     0.4990079162    -0.2922384528  0.00    0.0000000    0.0000000    0.0000000
H        3.8974362854     0.7279577743     1.4222726040  0.00    0.0000000    0.0000000    0.0000000
H        4.0847226970    -0.9243066738     0.7528785421  0.00    0.0000000    0.0000000    0.0000000
O       -0.6574700362     0.0401310131    -0.3749435781  0.00    0.0000000    0.0000000    0.0000000
H        0.6987306666     0.9303873173     0.0143321364  0.00    0.0000000    0.0000000    0.0000000
C       -1.9330825341     0.6234010545    -0.2114575601  0.00    0.0000000    0.0000000    0.0000000
C       -1.3855711401     0.3473004058    -1.5514234012  0.00    0.0000000    0.0000000    0.0000000
H       -0.9926930153     1.1821518533    -2.1162429580  0.00    0.0000000    0.0000000    0.0000000
H       -1.7265346382    -0.5157529506    -2.1041710720  0.00    0.0000000    0.0000000    0.0000000
H       -1.9355388067     1.6348568695     0.1715923276  0.00    0.0000000    0.0000000    0.0000000
C       -2.8766376150    -0.2876194549     0.4047934097  0.00    0.0000000    0.0000000    0.0000000
N       -3.5699940611    -1.0351287016     0.9253869541  0.00    0.0000000    0.0000000    0.0000000
16
E =    26.000000000000
C        2.2978816729    -0.0241439119     0.2086269829  0.00    0.0000000    0.0000000    0.0000000
O        1.6388238527     1.1365275189     0.2622939356  0.00    0.0000000    0.0000000    0.0000000
O        1.7790499028    -1.0615821285    -0.1219343744  0.00    0.0000000    0.0000000    0.0000000
C        3.7426545194     0.0890286973     0.5654273918  0.00    0.0000000    0.0000000    0.0000000
H        4.2704508272     0.5104277040    -0.2899701405  0.00    0.0000000    0.0000000    0.0000000
H        3.8950881077     0.7406076037     1.4213794538  0.00    0.0000000    0.0000000    0.0000000
H        4.1103563668    -0.9118295894     0.7604553577  0.00    0.0000000    0.0000000    0.0000000
O       -0.6648790904     0.0462537997    -0.3744292205  0.00    0.0000000    0.0000000    0.0000000
H        0.7098105910     0.9326928344     0.0168183543  0.00    0.0000000    0.0000000    0.0000000
C       -1.9437213373     0.6232241314    -0.2125175884  0.00    0.0000000    0.0000000    0.0000000
C       -1.3954941512     0.3457180536    -1.5516320478  0.00    0.0000000    0.0000000    0.0000000
H       -1.0073725154     1.1804253722    -2.1198132367  0.00    0.0000000    0.0000000    0.0000000
H       -1.7346335514    -0.5200614553    -2.1014640204  0.00    0.0000000    0.0000000    0.0000000
H       -1.9526856288     1.6358201221     0.1671617146  0.00    0.0000000    0.0000000    0.0000000
C       -2.8864736887    -0.2887791463     0.4040346713  0.00    0.0000000    0.0000000    0.0000000
N       -3.5825205608    -1.0340817886     0.9243033182  0.00    0.0000000    0.0000000    0.0000000
16
E =    27.000000000000
C        2.3100374294    -0.0279776996     0.2084836318  0.00    0.0000000    0.0000000    0.0000000
O        1.6492522768     1.1319254173     0.2639334100  0.00    0.0000000    0.0000000    0.0000000
O        1.7930864913    -1.0657488750    -0.1234445545  0.00    0.0000000    0.0000000    0.0000000
C        3.7538365225     0.0950095097     0.5672325214  0.00    0.0000000    0.0000000    0.0000000
H        4.2788154851     0.5210304523    -0.2876713376  0.00    0.0000000    0.0000000    0.0000000
H        3.8951475370     0.7520433296     1.4209678871  0.00    0.0000000    0.0000000    0.0000000
H        4.1347293532    -0.9000550391     0.7672304419  0.00    0.0000000    0.0000000    0.0000000
O       -0.6723656559     0.0525710707    -0.3737936211  0.00    0.0000000    0.0000000    0.0000000
H        0.7201616662     0.9323066329     0.0185035590  0.00    0.0000000    0.0000000    0.0000000
C       -1.9544516897     0.6231429830    -0.2133256902  0.00    0.0000000    0.0000000    0.0000000
C       -1.4056595723     0.3441370654    -1.5516374565  0.00    0.0000000    0.0000000    0.0000000
H       -1.0228751291     1.1788187328    -2.1233160986  0.00    0.0000000    0.0000000    0.0000000
H       -1.7425029752    -0.5247513147    -2.0981676378  0.00    0.0000000    0.0000000    0.0000000
H       -1.9700635587     1.6369651689     0.1627363333  0.00    0.0000000    0.0000000    0.0000000
C       -2.8964021250    -0.2898415159     0.4034383238  0.00    0.0000000    0.0000000    0.0000000
N       -3.5956674607    -1.0328209748     0.9228022776  0.00    0.0000000    0.0000000    0.0000000
16
E =    28.000000000000
C        2.3225451380    -0.0313597627     0.2084337399  0.00    0.0000000    0.0000000    0.0000000
O        1.6587288176     1.1269309017     0.2652012574  0.00    0.0000000    0.0000000    0.0000000
O        1.8082285468    -1.0699355986    -0.1247957765  0.00    0.0000000    0.0000000    0.0000000
C        3.7654460659     0.1009313933     0.5690510150  0.00    0.0000000    0.0000000    0.0000000
H        4.2880954051     0.5309307083    -0.2853375136  0.00    0.0000000    0.0000000    0.0000000
H        3.8973113136     0.7622690883     1.4209358856  0.00    0.0000000    0.0000000    0.0000000
H        4.1577078626    -0.8888748914     0.7731735398  0.00    0.0000000    0.0000000    0.0000000
O       -0.6800002190     0.0589644385    -0.3730813374  0.00    0.0000000    0.0000000    0.0000000
H        0.7298546016     0.9295590129     0.0195191219  0.00    0.0000000    0.0000000    0.0000000
C       -1.9652395802     0.6231988395    -0.2139205106  0.00    0.0000000    0.0000000    0.0000000
C       -1.4160242368     0.3425885779    -1.5514635612  0.00    0.0000000    0.0000000    0.0000000
H       -1.0389020482     1.1773078718    -2.1267169769  0.00    0.0000000    0.0000000    0.0000000
H       -1.7501904254    -0.5296298598    -2.0944683691  0.00    0.0000000    0.0000000    0.0000000
H       -1.9874683804     1.6382435872     0.1583784687  0.00    0.0000000    0.0000000    0.0000000
C       -2.9064362835    -0.2907473219     0.4029900580  0.00    0.0000000    0.0000000    0.0000000
N       -3.6092213241    -1.0314450316     0.9209383819  0.00    0.0000000    0.0000000    0.0000000
16
E =    29.000000000000
C        2.3352826939    -0.0343735458     0.2084634819  0.00    0.0000000    0.0000000    0.0000000
O        1.6674886047     1.1216436472     0.2661532172  0.00    0.0000000    0.0000000    0.0000000
O        1.8241263982    -1.0740978941    -0.1258985378  0.00    0.0000000    0.0000000    0.0000000
C        3.7773387163     0.1067894552     0.5708081635  0.00    0.0000000    0.0000000    0.0000000
H        4.2980953941     0.5403079680    -0.2830067418  0.00    0.0000000    0.0000000    0.0000000
H        3.9011926813     0.7714836464     1.4212765798  0.00    0.0000000    0.0000000    0.0000000
H        4.1794458595    -0.8783752455     0.7783157123  0.00    0.0000000    0.0000000    0.0000000
O       -0.6877604579     0.0653872053    -0.3723417939  0.00    0.0000000    0.0000000    0.0000000
H        0.7390789962     0.9247883941     0.0200756628  0.00    0.0000000    0.0000000    0.0000000
C       -1.9760586067     0.6233675860    -0.2143362222  0.00    0.0000000    0.0000000    0.0000000
C       -1.4265184516     0.3411045670    -1.5511505033  0.00    0.0000000    0.0000000    0.0000000
H       -1.0552669002     1.1758738318    -2.1300254455  0.00    0.0000000    0.0000000    0.0000000
H       -1.7577423958    -0.5345698903    -2.0905004971  0.00    0.0000000    0.0000000    0.0000000
H       -2.0046960881     1.6396267070     0.1541673873  0.00    0.0000000    0.0000000    0.0000000
C       -2.9165348221    -0.2915109999     0.4026536249  0.00    0.0000000    0.0000000    0.0000000
N       -3.6229736997    -1.0300349123     0.9187633981  0.00    0.0000000    0.0000000    0.0000000
16
E =    30.000000000000
C        2.3481794560    -0.0371248064     0.2085738932  0.00    0.0000000    0.0000000    0.0000000
O        1.6756993919     1.1161580195     0.2668733175  0.00    0.0000000    0.0000000    0.0000000
O        1.8405061306    -1.0782545518    -0.1266517865  0.00    0.0000000    0.0000000    0.0000000
C        3.7894213294     0.1125884504     0.5724407316  0.00    0.0000000    0.0000000    0.0000000
H        4.3085762133     0.5493694008    -0.2807271067  0.00    0.0000000    0.0000000    0.0000000
H        3.9064081509     0.7798754788     1.4218888620  0.00    0.0000000    0.0000000    0.0000000
H        4.2002230397    -0.8684525699     0.7826631168  0.00    0.0000000    0.0000000    0.0000000
O       -0.6955917560     0.0718155248    -0.3716808437  0.00    0.0000000    0.0000000    0.0000000
H        0.7479242767     0.9185503807     0.0204088324  0.00    0.0000000    0.0000000    0.0000000
C       -1.9868430752     0.6236465094    -0.2146057158  0.00    0.0000000    0.0000000    0.0000000
C       -1.4371576267     0.3397382983    -1.5507740116  0.00    0.0000000    0.0000000    0.0000000
H       -1.0719227484     1.1745520411    -2.1332851118  0.00    0.0000000    0.0000000    0.0000000
H       -1.7653250228    -0.5394242253    -2.0863975063  0.00    0.0000000    0.0000000    0.0000000
H       -2.0216785982     1.6410549982     0.1501491617  0.00    0.0000000    0.0000000    0.0000000
C       -2.9266420753    -0.2921611346     0.4024027243  0.00    0.0000000    0.0000000    0.0000000
N       -3.6367941877    -1.0286666941     0.9163586208  0.00    0.0000000    0.0000000    0.0000000
16
E =    31.000000000000
C        2.3611363231    -0.0396789327     0.2087573605  0.00    0.0000000    0.0000000    0.0000000
O        1.6834750232     1.1105297205     0.2674350585  0.00    0.0000000    0.0000000    0.0000000
O        1.8572671445    -1.0824818312    -0.1269951013  0.00    0.0000000    0.0000000    0.0000000
C        3.8016509363     0.1183608627     0.5739029896  0.00    0.0000000    0.0000000    0.0000000
H        4.3193697911     0.5583411578    -0.2785510849  0.00    0.0000000    0.0000000    0.0000000
H        3.9126285340     0.7875840152     1.4226779450  0.00    0.0000000    0.0000000    0.0000000
H        4.2202989626    -0.8589555384     0.7862045843  0.00    0.0000000    0.0000000    0.0000000
O       -0.7034775852     0.0782230240    -0.3711818151  0.00    0.0000000    0.0000000    0.0000000
H        0.7563760481     0.9113424513     0.0207237629  0.00    0.0000000    0.0000000    0.0000000
C       -1.9975842958     0.6240141991    -0.2147448223  0.00    0.0000000    0.0000000    0.0000000
C       -1.4479445952     0.3385391491    -1.5503736286  0.00    0.0000000    0.0000000    0.0000000
H       -1.0888307544     1.1733922808    -2.1365277428  0.00    0.0000000    0.0000000    0.0000000
H       -1.7730589655    -0.5440788421    -2.0822392950  0.00    0.0000000    0.0000000    0.0000000
H       -2.0383489965     1.6424921753     0.1463796113  0.00    0.0000000    0.0000000    0.0000000
C       -2.9367318593    -0.2927126314     0.4022320987  0.00    0.0000000    0.0000000    0.0000000
N       -3.6506032323    -1.0273519272     0.9137646500  0.00    0.0000000    0.0000000    0.0000000
16
E =    32.000000000000
C        2.3741845660    -0.0421049356     0.2090612862  0.00    0.0000000    0.0000000    0.0000000
O        1.6909005393     1.1047636155     0.2679124435  0.00    0.0000000    0.0000000    0.0000000
O        1.8745729824    -1.0868529233    -0.1269230441  0.00    0.0000000    0.0000000    0.0000000
C        3.8139427857     0.1241444030     0.5751750800  0.00    0.0000000    0.0000000    0.0000000
H        4.3302255564     0.5673299531    -0.2765211495  0.00    0.0000000    0.0000000    0.0000000
H        3.9195961672     0.7947372187     1.4236296695  0.00    0.0000000    0.0000000    0.0000000
H        4.2398129414    -0.8498001267     0.7889443042  0.00    0.0000000    0.0000000    0.0000000
O       -0.7116331805     0.0845374339    -0.3708823151  0.00    0.0000000    0.0000000    0.0000000
H        0.7645186025     0.9034443533     0.0211165944  0.00    0.0000000    0.0000000    0.0000000
C       -2.0083520279     0.6245189682    -0.2148205417  0.00    0.0000000    0.0000000    0.0000000
C       -1.4589247942     0.3375731154    -1.5500301478  0.00    0.0000000    0.0000000    0.0000000
H       -1.1057724651     1.1724170760    -2.1397018353  0.00    0.0000000    0.0000000    0.0000000
H       -1.7810565752    -0.5483722951    -2.0781959873  0.00    0.0000000    0.0000000    0.0000000
H       -2.0546263050     1.6439506258     0.1428956818  0.00    0.0000000    0.0000000    0.0000000
C       -2.9468187304    -0.2931441293     0.4021175036  0.00    0.0000000    0.0000000    0.0000000
N       -3.6642747848    -1.0260767071     0.9110603342  0.00    0.0000000    0.0000000    0.0000000
16
E =    33.000000000000
C        2.3872876698    -0.0444279532     0.2094793011  0.00    0.0000000    0.0000000    0.0000000
O        1.6980627456     1.0988510480     0.2683739729  0.00    0.0000000    0.0000000    0.0000000
O        1.8921651776    -1.0913240204    -0.1265147860  0.00    0.0000000    0.0000000    0.0000000
C        3.8263320481     0.1299981163     0.5762809575  0.00    0.0000000    0.0000000    0.0000000
H        4.3410553967     0.5765372247    -0.2746650118  0.00    0.0000000    0.0000000    0.0000000
H        3.9271367013     0.8014751524     1.4246825038  0.00    0.0000000    0.0000000    0.0000000
H        4.2590402621    -0.8408074378     0.7909366912  0.00    0.0000000    0.0000000    0.0000000
O       -0.7199892844     0.0906246401    -0.3707374600  0.00    0.0000000    0.0000000    0.0000000
H        0.7724768250     0.8949627684     0.0215529507  0.00    0.0000000    0.0000000    0.0000000
C       -2.0191227693     0.6251688871    -0.2148921080  0.00    0.0000000    0.0000000    0.0000000
C       -1.4700316577     0.3368465953    -1.5497649389  0.00    0.0000000    0.0000000    0.0000000
H       -1.1225820910     1.1716540684    -2.1427886782  0.00    0.0000000    0.0000000    0.0000000
H       -1.7894132410    -0.5522476162    -2.0743814199  0.00    0.0000000    0.0000000    0.0000000
H       -2.0705224015     1.6454749605     0.1396717359  0.00    0.0000000    0.0000000    0.0000000
C       -2.9569349365    -0.2933971342     0.4019766070  0.00    0.0000000    0.0000000    0.0000000
N       -3.6777544216    -1.0248740557     0.9083449007  0.00    0.0000000    0.0000000    0.0000000
16
E =    34.000000000000
C        2.4004462457    -0.0467239553     0.2099932535  0.00    0.0000000    0.0000000    0.0000000
O        1.7050482772     1.0928038689     0.2688798113  0.00    0.0000000    0.0000000    0.0000000
O        1.9101296771    -1.0958933367    -0.1259255031  0.00    0.0000000    0.0000000    0.0000000
C        3.8387316769     0.1359481153     0.5772795401  0.00    0.0000000    0.0000000    0.0000000
H        4.3516881416     0.5860163904    -0.2729116750  0.00    0.0000000    0.0000000    0.0000000
H        3.9350370640     0.8079338751     1.4258556565  0.00    0.0000000    0.0000000    0.0000000
H        4.2780666086    -0.8318287696     0.7923372674  0.00    0.0000000    0.0000000    0.0000000
O       -0.7286612266     0.0964701503    -0.3706755266  0.00    0.0000000    0.0000000    0.0000000
H        0.7803593874     0.8859729857     0.0220498208  0.00    0.0000000    0.0000000    0.0000000
C       -2.0299584834     0.6259731120    -0.2150230855  0.00    0.0000000    0.0000000    0.0000000
C       -1.4812101425     0.3363027983    -1.5495749174  0.00    0.0000000    0.0000000    0.0000000
H       -1.1390555992     1.1709717646    -2.1457892362  0.00    0.0000000    0.0000000    0.0000000
H       -1.7980716039    -0.5557012790    -2.0708374164  0.00    0.0000000    0.0000000    0.0000000
H       -2.0860390686     1.6470470174     0.1365877475  0.00    0.0000000    0.0000000    0.0000000
C       -2.9671468696    -0.2934545568     0.4017831723  0.00    0.0000000    0.0000000    0.0000000
N       -3.6909755743    -1.0236932893     0.9056771646  0.00    0.0000000    0.0000000    0.0000000
16
E =    35.000000000000
C        2.4136261300    -0.0490489082     0.2105766777  0.00    0.0000000    0.0000000    0.0000000
O        1.7118151995     1.0865440160     0.2694426704  0.00    0.0000000    0.0000000    0.0000000
O        1.9284963232    -1.1006490279    -0.1252330906  0.00    0.0000000    0.0000000    0.0000000
C        3.8510769337     0.1420786425     0.5782189133  0.00    0.0000000    0.0000000    0.0000000
H        4.3620200776     0.5958978435    -0.2712337970  0.00    0.0000000    0.0000000    0.0000000
H        3.9430278215     0.8142812260     1.4271564548  0.00    0.0000000    0.0000000    0.0000000
H        4.2969926597    -0.8227340327     0.7932603413  0.00    0.0000000    0.0000000    0.0000000
O       -0.7376191126     0.1021695955    -0.3706568872  0.00    0.0000000    0.0000000    0.0000000
H        0.7880952452     0.8765735435     0.0225851082  0.00    0.0000000    0.0000000    0.0000000
C       -2.0408933428     0.6269620764    -0.2152502563  0.00    0.0000000    0.0000000    0.0000000
C       -1.4924100193     0.3359286836    -1.5494774198  0.00    0.0000000    0.0000000    0.0000000
H       -1.1550958299     1.1703493903    -2.1487114006  0.00    0.0000000    0.0000000    0.0000000
H       -1.8069620991    -0.5587755081    -2.0675662407  0.00    0.0000000    0.0000000    0.0000000
H       -2.1012511666     1.6487290209     0.1335947322  0.00    0.0000000    0.0000000    0.0000000
C       -2.9774233421    -0.2933155398     0.4015315977  0.00    0.0000000    0.0000000    0.0000000
N       -3.7038961726    -1.0225315329     0.9031141131  0.00    0.0000000    0.0000000    0.0000000
16
E =    36.000000000000
C        2.4267874271    -0.0514382254     0.2112064515  0.00    0.0000000    0.0000000    0.0000000
O        1.7182650206     1.0799924317     0.2700436648  0.00    0.0000000    0.0000000    0.0000000
O        1.9474201480    -1.1057309406    -0.1244906824  0.00    0.0000000    0.0000000    0.0000000
C        3.8632790732     0.1484597629     0.5791326841  0.00    0.0000000    0.0000000    0.0000000
H        4.3719224534     0.6063008230    -0.2695778091  0.00    0.0000000    0.0000000    0.0000000
H        3.9508916221     0.8206475320     1.4285950566  0.00    0.0000000    0.0000000    0.0000000
H        4.3158137008    -0.8133789490     0.7938287370  0.00    0.0000000    0.0000000    0.0000000
O       -0.7468680894     0.1078150052    -0.3706354121  0.00    0.0000000    0.0000000    0.0000000
H        0.7955512483     0.8668102704     0.0231208336  0.00    0.0000000    0.0000000    0.0000000
C       -2.0519594784     0.6281733445    -0.2156133208  0.00    0.0000000    0.0000000    0.0000000
C       -1.5035672406     0.3357561593    -1.5494724341  0.00    0.0000000    0.0000000    0.0000000
H       -1.1706430979     1.1698280185    -2.1515671783  0.00    0.0000000    0.0000000    0.0000000
H       -1.8159243028    -0.5614848038    -2.0645592466  0.00    0.0000000    0.0000000    0.0000000
H       -2.1162745668     1.6505754307     0.1306276070  0.00    0.0000000    0.0000000    0.0000000
C       -2.9877821311    -0.2929512039     0.4012067811  0.00    0.0000000    0.0000000    0.0000000
N       -3.7164494105    -1.0213953817     0.9007175455  0.00    0.0000000    0.0000000    0.0000000
16
E =    37.000000000000
C        2.4399262994    -0.0538848982     0.2118394694  0.00    0.0000000    0.0000000    0.0000000
O        1.7244353803     1.0731396853     0.2707528677  0.00    0.0000000    0.0000000    0.0000000
O        1.9666766015    -1.1109098135    -0.1239907061  0.00    0.0000000    0.0000000    0.0000000
C        3.8753310807     0.1551098613     0.5801089619  0.00    0.0000000    0.0000000    0.0000000
H        4.3814607806     0.6172174115    -0.2678306721  0.00    0.0000000    0.0000000    0.0000000
H        3.9584921922     0.8271212388     1.4302032032  0.00    0.0000000    0.0000000    0.0000000
H        4.3347094242    -0.8036416674     0.7942451502  0.00    0.0000000    0.0000000    0.0000000
O       -0.7562764124     0.1132157046    -0.3704824973  0.00    0.0000000    0.0000000    0.0000000
H        0.8027930201     0.8565449140     0.0236788413  0.00    0.0000000    0.0000000    0.0000000
C       -2.0630578565     0.6295449419    -0.2161128240  0.00    0.0000000    0.0000000    0.0000000
C       -1.5145637495     0.3356162756    -1.5494867177  0.00    0.0000000    0.0000000    0.0000000
H       -1.1856207372     1.1692434675    -2.1543292294  0.00    0.0000000    0.0000000    0.0000000
H       -1.8248807771    -0.5639966062    -2.0617323662  0.00    0.0000000    0.0000000    0.0000000
H       -2.1311167970     1.6525765532     0.1275171705  0.00    0.0000000    0.0000000    0.0000000
C       -2.9982305366    -0.2923182358     0.4007914690  0.00    0.0000000    0.0000000    0.0000000
N       -3.7287659725    -1.0201590917     0.8984859977  0.00    0.0000000    0.0000000    0.0000000
16
E =    38.000000000000
C        2.4530933064    -0.0563330790     0.2124341664  0.00    0.0000000    0.0000000    0.0000000
O        1.7303982831     1.0660556674     0.2717124983  0.00    0.0000000    0.0000000    0.0000000
O        1.9860408879    -1.1159631687    -0.1238042789  0.00    0.0000000    0.0000000    0.0000000
C        3.8872910750     0.1619937421     0.5810973402  0.00    0.0000000    0.0000000    0.0000000
H        4.3907048924     0.6287460022    -0.2659357568  0.00    0.0000000    0.0000000    0.0000000
H        3.9658220782     0.8335904659     1.4319966181  0.00    0.0000000    0.0000000    0.0000000
H        4.3537934749    -0.7935014117     0.7944423004  0.00    0.0000000    0.0000000    0.0000000
O       -0.7656751241     0.1181525050    -0.3702959464  0.00    0.0000000    0.0000000    0.0000000
H        0.8099774231     0.8457202162     0.0243548865  0.00    0.0000000    0.0000000    0.0000000
C       -2.0740546234     0.6309243785    -0.2166788340  0.00    0.0000000    0.0000000    0.0000000
C       -1.5253903441     0.3354221438    -1.5494899897  0.00    0.0000000    0.0000000    0.0000000
H       -1.2000848828     1.1685525128    -2.1569361004  0.00    0.0000000    0.0000000    0.0000000
H       -1.8339360754    -0.5663741886    -2.0590513747  0.00    0.0000000    0.0000000    0.0000000
H       -2.1456465291     1.6546089779     0.1243315287  0.00    0.0000000    0.0000000    0.0000000
C       -3.0087752530    -0.2914535663     0.4003379340  0.00    0.0000000    0.0000000    0.0000000
N       -3.7410962873    -1.0186668880     0.8963790381  0.00    0.0000000    0.0000000    0.0000000
16
E =    39.000000000000
C        2.4662485031    -0.0587484937     0.2130197414  0.00    0.0000000    0.0000000    0.0000000
O        1.7360832889     1.0588020247     0.2729419359  0.00    0.0000000    0.0000000    0.0000000
O        2.0055744162    -1.1210137649    -0.1237020148  0.00    0.0000000    0.0000000    0.0000000
C        3.8991924282     0.1691558861     0.5819589403  0.00    0.0000000    0.0000000    0.0000000
H        4.3996504580     0.6411188417    -0.2639873211  0.00    0.0000000    0.0000000    0.0000000
H        3.9729587162     0.8399302160     1.4339965314  0.00    0.0000000    0.0000000    0.0000000
H        4.3731293524    -0.7830346339     0.7939994117  0.00    0.0000000    0.0000000    0.0000000
O       -0.7750566200     0.1225218813    -0.3702780406  0.00    0.0000000    0.0000000    0.0000000
H        0.8169320287     0.8344265094     0.0252619374  0.00    0.0000000    0.0000000    0.0000000
C       -2.0848228462     0.6322595421    -0.2171791978  0.00    0.0000000    0.0000000    0.0000000
C       -1.5361344425     0.3353166564    -1.5495370958  0.00    0.0000000    0.0000000    0.0000000
H       -1.2141074132     1.1680071921    -2.1592921510  0.00    0.0000000    0.0000000    0.0000000
H       -1.8432430762    -0.5683565252    -2.0566735453  0.00    0.0000000    0.0000000    0.0000000
H       -2.1595621838     1.6565397616     0.1214147249  0.00    0.0000000    0.0000000    0.0000000
C       -3.0193558036    -0.2904230608     0.3998786813  0.00    0.0000000    0.0000000    0.0000000
N       -3.7535217814    -1.0168556780     0.8943505383  0.00    0.0000000    0.0000000    0.0000000
16
E =    40.000000000000
C        2.4793904796    -0.0610933560     0.2136434032  0.00    0.0000000    0.0000000    0.0000000
O        1.7414652413     1.0513552746     0.2744468774  0.00    0.0000000    0.0000000    0.0000000
O        2.0253098687    -1.1260387295    -0.1234738065  0.00    0.0000000    0.0000000    0.0000000
C        3.9110186155     0.1766249456     0.5825749559  0.00    0.0000000    0.0000000    0.0000000
H        4.4080812273     0.6545022717    -0.2620827847  0.00    0.0000000    0.0000000    0.0000000
H        3.9800301690     0.8459610355     1.4361951857  0.00    0.0000000    0.0000000    0.0000000
H        4.3926595310    -0.7721943741     0.7925454578  0.00    0.0000000    0.0000000    0.0000000
O       -0.7844327349     0.1261278352    -0.3705957524  0.00    0.0000000    0.0000000    0.0000000
H        0.8237023575     0.8225577554     0.0264525538  0.00    0.0000000    0.0000000    0.0000000
C       -2.0952558281     0.6334995641    -0.2175434927  0.00    0.0000000    0.0000000    0.0000000
C       -1.5468811839     0.3354698723    -1.5496674969  0.00    0.0000000    0.0000000    0.0000000
H       -1.2276968540     1.1678380249    -2.1613081252  0.00    0.0000000    0.0000000    0.0000000
H       -1.8530864472    -0.5696425778    -2.0548157402  0.00    0.0000000    0.0000000    0.0000000
H       -2.1725003447     1.6582588056     0.1191151851  0.00    0.0000000    0.0000000    0.0000000
C       -3.0299165994    -0.2892165669     0.3994234760  0.00    0.0000000    0.0000000    0.0000000
N       -3.7660861509    -1.0146938982     0.8923857863  0.00    0.0000000    0.0000000    0.0000000
16
E =    41.000000000000
C        2.4923883605    -0.0634469155     0.2143351830  0.00    0.0000000    0.0000000    0.0000000
O        1.7463855904     1.0436193033     0.2761473661  0.00    0.0000000    0.0000000    0.0000000
O        2.0453081333    -1.1312427443    -0.1230304722  0.00    0.0000000    0.0000000    0.0000000
C        3.9226286233     0.1845625045     0.5829079714  0.00    0.0000000    0.0000000    0.0000000
H        4.4156855774     0.6692203164    -0.2602594516  0.00    0.0000000    0.0000000    0.0000000
H        3.9868593689     0.8517752494     1.4386203745  0.00    0.0000000    0.0000000    0.0000000
H        4.4124001965    -0.7607936755     0.7899161245  0.00    0.0000000    0.0000000    0.0000000
O       -0.7937240973     0.1290462277    -0.3712633721  0.00    0.0000000    0.0000000    0.0000000
H        0.8300962023     0.8100364928     0.0279193089  0.00    0.0000000    0.0000000    0.0000000
C       -2.1052823722     0.6347061767    -0.2177536196  0.00    0.0000000    0.0000000    0.0000000
C       -1.5576009683     0.3359993842    -1.5498904917  0.00    0.0000000    0.0000000    0.0000000
H       -1.2407904595     1.1681768121    -2.1629820073  0.00    0.0000000    0.0000000    0.0000000
H       -1.8634916872    -0.5700841323    -2.0535400920  0.00    0.0000000    0.0000000    0.0000000
H       -2.1842610670     1.6597801719     0.1176036237  0.00    0.0000000    0.0000000    0.0000000
C       -3.0403745975    -0.2878471936     0.3989976589  0.00    0.0000000    0.0000000    0.0000000
N       -3.7786622358    -1.0121967466     0.8904727088  0.00    0.0000000    0.0000000    0.0000000
16
E =    42.000000000000
C        2.5051613570    -0.0658883522     0.2150428263  0.00    0.0000000    0.0000000    0.0000000
O        1.7505982767     1.0353769459     0.2778988508  0.00    0.0000000    0.0000000    0.0000000
O        2.0658876901    -1.1368397307    -0.1225470365  0.00    0.0000000    0.0000000    0.0000000
C        3.9337781253     0.1930982837     0.5831491599  0.00    0.0000000    0.0000000    0.0000000
H        4.4221938105     0.6852757098    -0.2584017751  0.00    0.0000000    0.0000000    0.0000000
H        3.9930842774     0.8576583593     1.4413241204  0.00    0.0000000    0.0000000    0.0000000
H        4.4321134020    -0.7486102133     0.7864440344  0.00    0.0000000    0.0000000    0.0000000
O       -0.8030798875     0.1314639233    -0.3720396671  0.00    0.0000000    0.0000000    0.0000000
H        0.8358528767     0.7967073375     0.0294542763  0.00    0.0000000    0.0000000    0.0000000
C       -2.1149917584     0.6360789942    -0.2178889637  0.00    0.0000000    0.0000000    0.0000000
C       -1.5681537452     0.3368973719    -1.5502038902  0.00    0.0000000    0.0000000    0.0000000
H       -1.2530534777     1.1689168120    -2.1643584974  0.00    0.0000000    0.0000000    0.0000000
H       -1.8741531759    -0.5697710430    -2.0527733354  0.00    0.0000000    0.0000000    0.0000000
H       -2.1949283001     1.6613246171     0.1166922942  0.00    0.0000000    0.0000000    0.0000000
C       -3.0506767291    -0.2861766933     0.3985441518  0.00    0.0000000    0.0000000    0.0000000
N       -3.7909313112    -1.0094389022     0.8886872336  0.00    0.0000000    0.0000000    0.0000000
16
E =    43.000000000000
C        2.5176147082    -0.0684877641     0.2157068017  0.00    0.0000000    0.0000000    0.0000000
O        1.7540435195     1.0265557569     0.2796645391  0.00    0.0000000    0.0000000    0.0000000
O        2.0868040292    -1.1427597673    -0.1222111161  0.00    0.0000000    0.0000000    0.0000000
C        3.9443400617     0.2022888988     0.5833569987  0.00    0.0000000    0.0000000    0.0000000
H        4.4275519454     0.7027303855    -0.2563404540  0.00    0.0000000    0.0000000    0.0000000
H        3.9983172031     0.8637891841     1.4443035651  0.00    0.0000000    0.0000000    0.0000000
H        4.4518977023    -0.7354237651     0.7824622241  0.00    0.0000000    0.0000000    0.0000000
O       -0.8122818292     0.1334959046    -0.3727818058  0.00    0.0000000    0.0000000    0.0000000
H        0.8409698148     0.7824478919     0.0310029103  0.00    0.0000000    0.0000000    0.0000000
C       -2.1243005119     0.6375864505    -0.2179766043  0.00    0.0000000    0.0000000    0.0000000
C       -1.5783358936     0.3380432865    -1.5505106051  0.00    0.0000000    0.0000000    0.0000000
H       -1.2644184164     1.1698928460    -2.1654701526  0.00    0.0000000    0.0000000    0.0000000
H       -1.8848049714    -0.5689320093    -2.0523007477  0.00    0.0000000    0.0000000    0.0000000
H       -2.2046683126     1.6629676176     0.1161314285  0.00    0.0000000    0.0000000    0.0000000
C       -3.0607795728    -0.2842076384     0.3980876219  0.00    0.0000000    0.0000000    0.0000000
N       -3.8028754861    -1.0064060699     0.8870151121  0.00    0.0000000    0.0000000    0.0000000
16
E =    44.000000000000
C        2.5296849892    -0.0712121268     0.2162268519  0.00    0.0000000    0.0000000    0.0000000
O        1.7566896838     1.0171025117     0.2815560479  0.00    0.0000000    0.0000000    0.0000000
O        2.1078993315    -1.1488375447    -0.1223072353  0.00    0.0000000    0.0000000    0.0000000
C        3.9541597011     0.2121634216     0.5835762995  0.00    0.0000000    0.0000000    0.0000000
H        4.4315284719     0.7217334980    -0.2539344802  0.00    0.0000000    0.0000000    0.0000000
H        4.0023231719     0.8701022757     1.4476365960  0.00    0.0000000    0.0000000    0.0000000
H        4.4717355182    -0.7209760414     0.7779657683  0.00    0.0000000    0.0000000    0.0000000
O       -0.8210997433     0.1350758392    -0.3733598073  0.00    0.0000000    0.0000000    0.0000000
H        0.8454571448     0.7672298084     0.0326159936  0.00    0.0000000    0.0000000    0.0000000
C       -2.1330719087     0.6391614768    -0.2179767121  0.00    0.0000000    0.0000000    0.0000000
C       -1.5879845509     0.3391778659    -1.5507065770  0.00    0.0000000    0.0000000    0.0000000
H       -1.2748075602     1.1708184754    -2.1663291164  0.00    0.0000000    0.0000000    0.0000000
H       -1.8952554379    -0.5678928515    -2.0518914882  0.00    0.0000000    0.0000000    0.0000000
H       -2.2134799203     1.6646716310     0.1157640905  0.00    0.0000000    0.0000000    0.0000000
C       -3.0706117684    -0.2819185966     0.3976337696  0.00    0.0000000    0.0000000    0.0000000
N       -3.8146576597    -1.0029181187     0.8854011531  0.00    0.0000000    0.0000000    0.0000000
16
E =    45.000000000000
C        2.5412884481    -0.0738975915     0.2166434515  0.00    0.0000000    0.0000000    0.0000000
O        1.7585135376     1.0073652195     0.2837370328  0.00    0.0000000    0.0000000    0.0000000
O        2.1287166531    -1.1549026579    -0.1226332381  0.00    0.0000000    0.0000000    0.0000000
C        3.9634099416     0.2226520893     0.5835555672  0.00    0.0000000    0.0000000    0.0000000
H        4.4342687392     0.7427187364    -0.2512684452  0.00    0.0000000    0.0000000    0.0000000
H        4.0053506239     0.8760894594     1.4514381581  0.00    0.0000000    0.0000000    0.0000000
H        4.4918187201    -0.7056759257     0.7721288207  0.00    0.0000000    0.0000000    0.0000000
O       -0.8293716466     0.1354784742    -0.3740783143  0.00    0.0000000    0.0000000    0.0000000
H        0.8492304278     0.7512762412     0.0345095778  0.00    0.0000000    0.0000000    0.0000000
C       -2.1408953547     0.6406033391    -0.2176728979  0.00    0.0000000    0.0000000    0.0000000
C       -1.5970791362     0.3404564190    -1.5508232232  0.00    0.0000000    0.0000000    0.0000000
H       -1.2840658819     1.1719770334    -2.1666545896  0.00    0.0000000    0.0000000    0.0000000
H       -1.9058826590    -0.5662098128    -2.0518525407  0.00    0.0000000    0.0000000    0.0000000
H       -2.2205419695     1.6661604458     0.1161625688  0.00    0.0000000    0.0000000    0.0000000
C       -3.0801178760    -0.2793112027     0.3972438325  0.00    0.0000000    0.0000000    0.0000000
N       -3.8264871928    -0.9987928289     0.8837477097  0.00    0.0000000    0.0000000    0.0000000
16
E =    46.000000000000
C        2.5522322864    -0.0764285018     0.2170236192  0.00    0.0000000    0.0000000    0.0000000
O        1.7595543327     0.9975005858     0.2861018929  0.00    0.0000000    0.0000000    0.0000000
O        2.1489495754    -1.1608104673    -0.1226681602  0.00    0.0000000    0.0000000    0.0000000
C        3.9718623643     0.2336357778     0.5829866112  0.00    0.0000000    0.0000000    0.0000000
H        4.4350878201     0.7659631436    -0.2484368025  0.00    0.0000000    0.0000000    0.0000000
H        4.0076858117     0.8810144563     1.4557760160  0.00    0.0000000    0.0000000    0.0000000
H        4.5118166554    -0.6895896939     0.7638637386  0.00    0.0000000    0.0000000    0.0000000
O       -0.8369509955     0.1342778553    -0.3752129787  0.00    0.0000000    0.0000000    0.0000000
H        0.8523200945     0.7348221491     0.0367369151  0.00    0.0000000    0.0000000    0.0000000
C       -2.1474311080     0.6417984624    -0.2168362120  0.00    0.0000000    0.0000000    0.0000000
C       -1.6056410860     0.3421779942    -1.5508670514  0.00    0.0000000    0.0000000    0.0000000
H       -1.2920124741     1.1738519098    -2.1661802343  0.00    0.0000000    0.0000000    0.0000000
H       -1.9171317284    -0.5632411674    -2.0525343501  0.00    0.0000000    0.0000000    0.0000000
H       -2.2249963279     1.6671769491     0.1181251978  0.00    0.0000000    0.0000000    0.0000000
C       -3.0890862729    -0.2764614613     0.3969325498  0.00    0.0000000    0.0000000    0.0000000
N       -3.8383119677    -0.9940203126     0.8819235766  0.00    0.0000000    0.0000000    0.0000000
16
E =    47.000000000000
C        2.5621773516    -0.0785997384     0.2174354672  0.00    0.0000000    0.0000000    0.0000000
O        1.7596794528     0.9879134988     0.2884760188  0.00    0.0000000    0.0000000    0.0000000
O        2.1681194608    -1.1664050186    -0.1220871331  0.00    0.0000000    0.0000000    0.0000000
C        3.9793422145     0.2449190529     0.5817229555  0.00    0.0000000    0.0000000    0.0000000
H        4.4336750353     0.7914788016    -0.2454330727  0.00    0.0000000    0.0000000    0.0000000
H        4.0095994111     0.8842278584     1.4607772974  0.00    0.0000000    0.0000000    0.0000000
H        4.5313095803    -0.6731498608     0.7524664523  0.00    0.0000000    0.0000000    0.0000000
O       -0.8436726436     0.1306389704    -0.3770216391  0.00    0.0000000    0.0000000    0.0000000
H        0.8545362088     0.7183672740     0.0392401626  0.00    0.0000000    0.0000000    0.0000000
C       -2.1521309288     0.6426224615    -0.2151898146  0.00    0.0000000    0.0000000    0.0000000
C       -1.6135635416     0.3446949730    -1.5508460521  0.00    0.0000000    0.0000000    0.0000000
H       -1.2981310352     1.1769645744    -2.1644280394  0.00    0.0000000    0.0000000    0.0000000
H       -1.9294638911    -0.5581411214    -2.0544606878  0.00    0.0000000    0.0000000    0.0000000
H       -2.2256220980     1.6674372309     0.1225326188  0.00    0.0000000    0.0000000    0.0000000
C       -3.0972835344    -0.2733446776     0.3967306069  0.00    0.0000000    0.0000000    0.0000000
N       -3.8499887096    -0.9885493161     0.8798471192  0.00    0.0000000    0.0000000    0.0000000
16
E =    48.000000000000
C        2.5708405327    -0.0803423143     0.2177959649  0.00    0.0000000    0.0000000    0.0000000
O        1.7588370083     0.9788696591     0.2905695619  0.00    0.0000000    0.0000000    0.0000000
O        2.1857529869    -1.1715843907    -0.1209406687  0.00    0.0000000    0.0000000    0.0000000
C        3.9855618505     0.2563141142     0.5799022804  0.00    0.0000000    0.0000000    0.0000000
H        4.4299527609     0.8187040508    -0.2420533206  0.00    0.0000000    0.0000000    0.0000000
H        4.0109213424     0.8856533572     1.4664013122  0.00    0.0000000    0.0000000    0.0000000
H        4.5496861414    -0.6565906181     0.7383303843  0.00    0.0000000    0.0000000    0.0000000
O       -0.8493243150     0.1244534656    -0.3793821547  0.00    0.0000000    0.0000000    0.0000000
H        0.8557600944     0.7023550901     0.0417455225  0.00    0.0000000    0.0000000    0.0000000
C       -2.1547269494     0.6429970383    -0.2126209127  0.00    0.0000000    0.0000000    0.0000000
C       -1.6205483151     0.3480174509    -1.5506366008  0.00    0.0000000    0.0000000    0.0000000
H       -1.3020175940     1.1813161458    -2.1612489339  0.00    0.0000000    0.0000000    0.0000000
H       -1.9426919214    -0.5508033276    -2.0575633590  0.00    0.0000000    0.0000000    0.0000000
H       -2.2220288957     1.6667928048     0.1295972057  0.00    0.0000000    0.0000000    0.0000000
C       -3.1044908275    -0.2700120672     0.3966481083  0.00    0.0000000    0.0000000    0.0000000
N       -3.8613438596    -0.9824379092     0.8774580758  0.00    0.0000000    0.0000000    0.0000000
16
E =    49.000000000000
C        2.5781759239    -0.0817328794     0.2180105123  0.00    0.0000000    0.0000000    0.0000000
O        1.7570877946     0.9703912091     0.2921009749  0.00    0.0000000    0.0000000    0.0000000
O        2.2018019022    -1.1763933670    -0.1194505043  0.00    0.0000000    0.0000000    0.0000000
C        3.9904151037     0.2676996289     0.5777944584  0.00    0.0000000    0.0000000    0.0000000
H        4.4242306143     0.8468734271    -0.2381171660  0.00    0.0000000    0.0000000    0.0000000
H        4.0113787349     0.8857164380     1.4724689721  0.00    0.0000000    0.0000000    0.0000000
H        4.5666204021    -0.6399146520     0.7225335075  0.00    0.0000000    0.0000000    0.0000000
O       -0.8539221186     0.1162643171    -0.3819786858  0.00    0.0000000    0.0000000    0.0000000
H        0.8560165112     0.6869679747     0.0439567119  0.00    0.0000000    0.0000000    0.0000000
C       -2.1554038404     0.6429600386    -0.2092130689  0.00    0.0000000    0.0000000    0.0000000
C       -1.6263999797     0.3519607554    -1.5501189818  0.00    0.0000000    0.0000000    0.0000000
H       -1.3036758547     1.1865693210    -2.1567458850  0.00    0.0000000    0.0000000    0.0000000
H       -1.9561483209    -0.5416672398    -2.0614007791  0.00    0.0000000    0.0000000    0.0000000
H       -2.2148757702     1.6653169362     0.1388744265  0.00    0.0000000    0.0000000    0.0000000
C       -3.1106934876    -0.2665482208     0.3966938961  0.00    0.0000000    0.0000000    0.0000000
N       -3.8722460528    -0.9758500862     0.8747329575  0.00    0.0000000    0.0000000    0.0000000
16
E =    50.000000000000
C        2.5842524864    -0.0828346896     0.2179314904  0.00    0.0000000    0.0000000    0.0000000
O        1.7545419900     0.9624037899     0.2929805044  0.00    0.0000000    0.0000000    0.0000000
O        2.2164970527    -1.1807804182    -0.1181407052  0.00    0.0000000    0.0000000    0.0000000
C        3.9938158184     0.2789088888     0.5757748942  0.00    0.0000000    0.0000000    0.0000000
H        4.4165126574     0.8756852121    -0.2329387587  0.00    0.0000000    0.0000000    0.0000000
H        4.0107306956     0.8841569195     1.4792598343  0.00    0.0000000    0.0000000    0.0000000
H        4.5819462016    -0.6230607136     0.7056366678  0.00    0.0000000    0.0000000    0.0000000
O       -0.8576578677     0.1067675343    -0.3843326998  0.00    0.0000000    0.0000000    0.0000000
H        0.8554242211     0.6723114836     0.0456241398  0.00    0.0000000    0.0000000    0.0000000
C       -2.1545581626     0.6425232747    -0.2052506298  0.00    0.0000000    0.0000000    0.0000000
C       -1.6308814405     0.3560553114    -1.5491730926  0.00    0.0000000    0.0000000    0.0000000
H       -1.3030999107     1.1919903001    -2.1512067858  0.00    0.0000000    0.0000000    0.0000000
H       -1.9688331227    -0.5316039701    -2.0653868529  0.00    0.0000000    0.0000000    0.0000000
H       -2.2052369225     1.6630665356     0.1493575485  0.00    0.0000000    0.0000000    0.0000000
C       -3.1159684864    -0.2629953891     0.3968064378  0.00    0.0000000    0.0000000    0.0000000
N       -3.8826228691    -0.9687890174     0.8717836908  0.00    0.0000000    0.0000000    0.0000000
16
E =    51.000000000000
C        2.5895157211    -0.0836461927     0.2175805525  0.00    0.0000000    0.0000000    0.0000000
O        1.7514306525     0.9548735170     0.2934478595  0.00    0.0000000    0.0000000    0.0000000
O        2.2301391558    -1.1847747895    -0.1172607262  0.00    0.0000000    0.0000000    0.0000000
C        3.9963988534     0.2900504048     0.5739139656  0.00    0.0000000    0.0000000    0.0000000
H        4.4083008192     0.9044961735    -0.2272158523  0.00    0.0000000    0.0000000    0.0000000
H        4.0092188447     0.8821630330     1.4863288455  0.00    0.0000000    0.0000000    0.0000000
H        4.5961576970    -0.6063908830     0.6887984835  0.00    0.0000000    0.0000000    0.0000000
O       -0.8605928500     0.0960254793    -0.3863942039  0.00    0.0000000    0.0000000    0.0000000
H        0.8542492426     0.6581042116     0.0468412025  0.00    0.0000000    0.0000000    0.0000000
C       -2.1525473229     0.6418282440    -0.2008134407  0.00    0.0000000    0.0000000    0.0000000
C       -1.6342951690     0.3601092227    -1.5478245299  0.00    0.0000000    0.0000000    0.0000000
H       -1.3006337512     1.1973502556    -2.1448438690  0.00    0.0000000    0.0000000    0.0000000
H       -1.9811594401    -0.5210490492    -2.0693798523  0.00    0.0000000    0.0000000    0.0000000
H       -2.1935800561     1.6603918357     0.1608433405  0.00    0.0000000    0.0000000    0.0000000
C       -3.1208378614    -0.2592746121     0.3969705194  0.00    0.0000000    0.0000000    0.0000000
N       -3.8930166803    -0.9613430037     0.8686006882  0.00    0.0000000    0.0000000    0.0000000
16
E =    52.000000000000
C        2.5941660005    -0.0841746707     0.2169189293  0.00    0.0000000    0.0000000    0.0000000
O        1.7478040764     0.9475400411     0.2937798416  0.00    0.0000000    0.0000000    0.0000000
O        2.2432548223    -1.1881956415    -0.1173578335  0.00    0.0000000    0.0000000    0.0000000
C        3.9981198186     0.3011526885     0.5724211960  0.00    0.0000000    0.0000000    0.0000000
H        4.3995310495     0.9324715971    -0.2207666381  0.00    0.0000000    0.0000000    0.0000000
H        4.0069821383     0.8801108121     1.4934038996  0.00    0.0000000    0.0000000    0.0000000
H        4.6089362235    -0.5894785794     0.6728885138  0.00    0.0000000    0.0000000    0.0000000
O       -0.8630565026     0.0842259303    -0.3880203348  0.00    0.0000000    0.0000000    0.0000000
H        0.8526739976     0.6441203105     0.0477387159  0.00    0.0000000    0.0000000    0.0000000
C       -2.1496082514     0.6407275740    -0.1960555009  0.00    0.0000000    0.0000000    0.0000000
C       -1.6366399242     0.3637628842    -1.5460310509  0.00    0.0000000    0.0000000    0.0000000
H       -1.2964148047     1.2020917478    -2.1378162813  0.00    0.0000000    0.0000000    0.0000000
H       -1.9927504896    -0.5104513335    -2.0730675970  0.00    0.0000000    0.0000000    0.0000000
H       -2.1803595786     1.6570987237     0.1727990624  0.00    0.0000000    0.0000000    0.0000000
C       -3.1253811411    -0.2553153171     0.3971836173  0.00    0.0000000    0.0000000    0.0000000
N       -3.9035537277    -0.9531747601     0.8652431122  0.00    0.0000000    0.0000000    0.0000000
16
E =    53.000000000000
C        2.5982642393    -0.0844149037     0.2159569356  0.00    0.0000000    0.0000000    0.0000000
O        1.7437137928     0.9403886393     0.2942212684  0.00    0.0000000    0.0000000    0.0000000
O        2.2559210537    -1.1910089946    -0.1186360800  0.00    0.0000000    0.0000000    0.0000000
C        3.9990989764     0.3121681124     0.5713787498  0.00    0.0000000    0.0000000    0.0000000
H        4.3904150216     0.9596736616    -0.2136592178  0.00    0.0000000    0.0000000    0.0000000
H        4.0039968139     0.8780681939     1.5005789099  0.00    0.0000000    0.0000000    0.0000000
H        4.6205111898    -0.5725359332     0.6579809123  0.00    0.0000000    0.0000000    0.0000000
O       -0.8650993771     0.0714640882    -0.3892386224  0.00    0.0000000    0.0000000    0.0000000
H        0.8507214112     0.6304135337     0.0484463110  0.00    0.0000000    0.0000000    0.0000000
C       -2.1458894216     0.6392697012    -0.1911262545  0.00    0.0000000    0.0000000    0.0000000
C       -1.6379946490     0.3668420235    -1.5438973454  0.00    0.0000000    0.0000000    0.0000000
H       -1.2905681610     1.2059581797    -2.1303902913  0.00    0.0000000    0.0000000    0.0000000
H       -2.0036167320    -0.5001114506    -2.0764226506  0.00    0.0000000    0.0000000    0.0000000
H       -2.1658679254     1.6533018706     0.1849032786  0.00    0.0000000    0.0000000    0.0000000
C       -3.1296701000    -0.2510922194     0.3974541494  0.00    0.0000000    0.0000000    0.0000000
N       -3.9142227721    -0.9442585598     0.8618510406  0.00    0.0000000    0.0000000    0.0000000
16
E =    54.000000000000
C        2.6019099149    -0.0843887871     0.2147359481  0.00    0.0000000    0.0000000    0.0000000
O        1.7391734299     0.9333662377     0.2950111102  0.00    0.0000000    0.0000000    0.0000000
O        2.2682610230    -1.1932027701    -0.1212482329  0.00    0.0000000    0.0000000    0.0000000
C        3.9994444832     0.3230799631     0.5708156347  0.00    0.0000000    0.0000000    0.0000000
H        4.3811506978     0.9859326498    -0.2059892521  0.00    0.0000000    0.0000000    0.0000000
H        4.0003207980     0.8762340993     1.5077699084  0.00    0.0000000    0.0000000    0.0000000
H        4.6309373032    -0.5556047243     0.6443031756  0.00    0.0000000    0.0000000    0.0000000
O       -0.8668376044     0.0578796146    -0.3900910348  0.00    0.0000000    0.0000000    0.0000000
H        0.8484432618     0.6169068254     0.0491177378  0.00    0.0000000    0.0000000    0.0000000
C       -2.1415204055     0.6374737137    -0.1861575933  0.00    0.0000000    0.0000000    0.0000000
C       -1.6384654387     0.3692193338    -1.5415297058  0.00    0.0000000    0.0000000    0.0000000
H       -1.2832846970     1.2087517853    -2.1227770853  0.00    0.0000000    0.0000000    0.0000000
H       -2.0137653170    -0.4902860556    -2.0794082408  0.00    0.0000000    0.0000000    0.0000000
H       -2.1503458762     1.6490696271     0.1968532828  0.00    0.0000000    0.0000000    0.0000000
C       -3.1337449206    -0.2465758047     0.3977789121  0.00    0.0000000    0.0000000    0.0000000
N       -3.9249834295    -0.9345722795     0.8585404057  0.00    0.0000000    0.0000000    0.0000000
16
E =    55.000000000000
C        2.6051305031    -0.0841024900     0.2133039770  0.00    0.0000000    0.0000000    0.0000000
O        1.7342473613     0.9264307077     0.2963288254  0.00    0.0000000    0.0000000    0.0000000
O        2.2802826821    -1.1947532162    -0.1252285128  0.00    0.0000000    0.0000000    0.0000000
C        3.9992098016     0.3338410295     0.5707106407  0.00    0.0000000    0.0000000    0.0000000
H        4.3717547057     1.0113056430    -0.1978113539  0.00    0.0000000    0.0000000    0.0000000
H        3.9960622169     0.8745179950     1.5150095328  0.00    0.0000000    0.0000000    0.0000000
H        4.6403578671    -0.5387508735     0.6317319837  0.00    0.0000000    0.0000000    0.0000000
O       -0.8683282134     0.0436067918    -0.3906360915  0.00    0.0000000    0.0000000    0.0000000
H        0.8458897755     0.6036181254     0.0499167763  0.00    0.0000000    0.0000000    0.0000000
C       -2.1366372606     0.6353868796    -0.1812683445  0.00    0.0000000    0.0000000    0.0000000
C       -1.6381487756     0.3707948545    -1.5390016652  0.00    0.0000000    0.0000000    0.0000000
H       -1.2747691063     1.2103188815    -2.1151923701  0.00    0.0000000    0.0000000    0.0000000
H       -2.0231876640    -0.4811523084    -2.0820059861  0.00    0.0000000    0.0000000    0.0000000
H       -2.1340502507     1.6444646561     0.2084306280  0.00    0.0000000    0.0000000    0.0000000
C       -3.1376035746    -0.2417506095     0.3981476716  0.00    0.0000000    0.0000000    0.0000000
N       -3.9357152248    -0.9241454577     0.8553914840  0.00    0.0000000    0.0000000    0.0000000
16
E =    56.000000000000
C        2.6078823661    -0.0835133168     0.2117019812  0.00    0.0000000    0.0000000    0.0000000
O        1.7291365989     0.9198597005     0.2982278957  0.00    0.0000000    0.0000000    0.0000000
O        2.2916384244    -1.1955282770    -0.1304687910  0.00    0.0000000    0.0000000    0.0000000
C        3.9984596056     0.3442009181     0.5710369708  0.00    0.0000000    0.0000000    0.0000000
H        4.3620943098     1.0359176219    -0.1887863268  0.00    0.0000000    0.0000000    0.0000000
H        3.9915079450     0.8721221560     1.5225077405  0.00    0.0000000    0.0000000    0.0000000
H        4.6487635378    -0.5222392575     0.6196802402  0.00    0.0000000    0.0000000    0.0000000
O       -0.8696282140     0.0286926462    -0.3910095143  0.00    0.0000000    0.0000000    0.0000000
H        0.8432011887     0.5909681056     0.0509730905  0.00    0.0000000    0.0000000    0.0000000
C       -2.1312311046     0.6328283093    -0.1765033446  0.00    0.0000000    0.0000000    0.0000000
C       -1.6370862783     0.3715470487    -1.5364069801  0.00    0.0000000    0.0000000    0.0000000
H       -1.2652263920     1.2106491191    -2.1076797461  0.00    0.0000000    0.0000000    0.0000000
H       -2.0318179468    -0.4726529748    -2.0843107595  0.00    0.0000000    0.0000000    0.0000000
H       -2.1171057554     1.6392017419     0.2196181383  0.00    0.0000000    0.0000000    0.0000000
C       -3.1410695862    -0.2368087115     0.3986029064  0.00    0.0000000    0.0000000    0.0000000
N       -3.9463284033    -0.9129290696     0.8524495781  0.00    0.0000000    0.0000000    0.0000000
16
E =    57.000000000000
C        2.6104379559    -0.0828273566     0.2099562583  0.00    0.0000000    0.0000000    0.0000000
O        1.7236833643     0.9131121209     0.3006721598  0.00    0.0000000    0.0000000    0.0000000
O        2.3030093646    -1.1959492822    -0.1367420051  0.00    0.0000000    0.0000000    0.0000000
C        3.9974190681     0.3545772477     0.5716217030  0.00    0.0000000    0.0000000    0.0000000
H        4.3524609862     1.0600779051    -0.1796186132  0.00    0.0000000    0.0000000    0.0000000
H        3.9865169877     0.8700578942     1.5299819122  0.00    0.0000000    0.0000000    0.0000000
H        4.6567056394    -0.5057281701     0.6083651757  0.00    0.0000000    0.0000000    0.0000000
O       -0.8707200166     0.0135963032    -0.3910230004  0.00    0.0000000    0.0000000    0.0000000
H        0.8402320214     0.5781874609     0.0522687108  0.00    0.0000000    0.0000000    0.0000000
C       -2.1256774753     0.6302937744    -0.1719575679  0.00    0.0000000    0.0000000    0.0000000
C       -1.6355091620     0.3715997258    -1.5337588365  0.00    0.0000000    0.0000000    0.0000000
H       -1.2548870547     1.2099162187    -2.1004853335  0.00    0.0000000    0.0000000    0.0000000
H       -2.0399220261    -0.4651245437    -2.0862051651  0.00    0.0000000    0.0000000    0.0000000
H       -2.1000435353     1.6341850490     0.2300969416  0.00    0.0000000    0.0000000    0.0000000
C       -3.1445935151    -0.2315351759     0.3990098712  0.00    0.0000000    0.0000000    0.0000000
N       -3.9569270103    -0.9013628086     0.8497044571  0.00    0.0000000    0.0000000    0.0000000
16
E =    58.000000000000
C        2.6128305626    -0.0820833414     0.2081081699  0.00    0.0000000    0.0000000    0.0000000
O        1.7180040541     0.9061365721     0.3036932944  0.00    0.0000000    0.0000000    0.0000000
O        2.3143683747    -1.1960040248    -0.1439024744  0.00    0.0000000    0.0000000    0.0000000
C        3.9960445686     0.3649070380     0.5723969000  0.00    0.0000000    0.0000000    0.0000000
H        4.3424857380     1.0837113773    -0.1701420717  0.00    0.0000000    0.0000000    0.0000000
H        3.9813415468     0.8680041156     1.5373465921  0.00    0.0000000    0.0000000    0.0000000
H        4.6641507749    -0.4889753294     0.5975675657  0.00    0.0000000    0.0000000    0.0000000
O       -0.8718792646    -0.0013939995    -0.3907253528  0.00    0.0000000    0.0000000    0.0000000
H        0.8371560605     0.5652335710     0.0539556024  0.00    0.0000000    0.0000000    0.0000000
C       -2.1201079302     0.6276297617    -0.1677053461  0.00    0.0000000    0.0000000    0.0000000
C       -1.6334819060     0.3709664818    -1.5311101016  0.00    0.0000000    0.0000000    0.0000000
H       -1.2441135598     1.2081202212    -2.0936109188  0.00    0.0000000    0.0000000    0.0000000
H       -2.0471508035    -0.4583990016    -2.0877430567  0.00    0.0000000    0.0000000    0.0000000
H       -2.0833259932     1.6290010695     0.2397430990  0.00    0.0000000    0.0000000    0.0000000
C       -3.1479643537    -0.2260767350     0.3993937767  0.00    0.0000000    0.0000000    0.0000000
N       -3.9672695955    -0.8893663280     0.8471314774  0.00    0.0000000    0.0000000    0.0000000
16
E =    59.000000000000
C        2.6150301360    -0.0812488186     0.2061830933  0.00    0.0000000    0.0000000    0.0000000
O        1.7122232310     0.8990995690     0.3072683700  0.00    0.0000000    0.0000000    0.0000000
O        2.3255046759    -1.1956425512    -0.1517363907  0.00    0.0000000    0.0000000    0.0000000
C        3.9944561192     0.3750856346     0.5731973797  0.00    0.0000000    0.0000000    0.0000000
H        4.3321994219     1.1070169578    -0.1604397134  0.00    0.0000000    0.0000000    0.0000000
H        3.9761735070     0.8655953301     1.5446157209  0.00    0.0000000    0.0000000    0.0000000
H        4.6712416101    -0.4721868180     0.5867448942  0.00    0.0000000    0.0000000    0.0000000
O       -0.8729660037    -0.0163476409    -0.3901516135  0.00    0.0000000    0.0000000    0.0000000
H        0.8339992555     0.5523682597     0.0560807371  0.00    0.0000000    0.0000000    0.0000000
C       -2.1144769585     0.6248263360    -0.1636726533  0.00    0.0000000    0.0000000    0.0000000
C       -1.6310371215     0.3697060822    -1.5284525897  0.00    0.0000000    0.0000000    0.0000000
H       -1.2329232669     1.2053950711    -2.0870220460  0.00    0.0000000    0.0000000    0.0000000
H       -2.0536621428    -0.4524701702    -2.0889548005  0.00    0.0000000    0.0000000    0.0000000
H       -2.0668598461     1.6237440911     0.2486618813  0.00    0.0000000    0.0000000    0.0000000
C       -3.1512306730    -0.2205087687     0.3997390051  0.00    0.0000000    0.0000000    0.0000000
N       -3.9774863622    -0.8770318572     0.8446481705  0.00    0.0000000    0.0000000    0.0000000
16
E =    60.000000000000
C        2.6170881851    -0.0803460935     0.2041946913  0.00    0.0000000    0.0000000    0.0000000
O        1.7063147793     0.8919255097     0.3113870557  0.00    0.0000000    0.0000000    0.0000000
O        2.3365249827    -1.1949642968    -0.1602143451  0.00    0.0000000    0.0000000    0.0000000
C        3.9926801612     0.3851578165     0.5740389842  0.00    0.0000000    0.0000000    0.0000000
H        4.3216210663     1.1300064875    -0.1505035113  0.00    0.0000000    0.0000000    0.0000000
H        3.9710693601     0.8629256123     1.5517853754  0.00    0.0000000    0.0000000    0.0000000
H        4.6780052971    -0.4553170469     0.5759229949  0.00    0.0000000    0.0000000    0.0000000
O       -0.8740651076    -0.0311584139    -0.3892812138  0.00    0.0000000    0.0000000    0.0000000
H        0.8307353032     0.5394690874     0.0586581355  0.00    0.0000000    0.0000000    0.0000000
C       -2.1089094780     0.6219913792    -0.1599190865  0.00    0.0000000    0.0000000    0.0000000
C       -1.6282297940     0.3678359078    -1.5258070353  0.00    0.0000000    0.0000000    0.0000000
H       -1.2213887706     1.2017286954    -2.0807694203  0.00    0.0000000    0.0000000    0.0000000
H       -2.0594766350    -0.4473903794    -2.0898796684  0.00    0.0000000    0.0000000    0.0000000
H       -2.0507574457     1.6185299913     0.2567979765  0.00    0.0000000    0.0000000    0.0000000
C       -3.1543993152    -0.2147900756     0.4000195859  0.00    0.0000000    0.0000000    0.0000000
N       -3.9874698412    -0.8644485831     0.8422823944  0.00    0.0000000    0.0000000    0.0000000
16
E =    61.000000000000
C        2.6190633562    -0.0793850169     0.2021391866  0.00    0.0000000    0.0000000    0.0000000
O        1.7003276376     0.8845737331     0.3161090637  0.00    0.0000000    0.0000000    0.0000000
O        2.3474939615    -1.1938981307    -0.1694005020  0.00    0.0000000    0.0000000    0.0000000
C        3.9907610292     0.3951162599     0.5749342317  0.00    0.0000000    0.0000000    0.0000000
H        4.3108485965     1.1526170725    -0.1403639912  0.00    0.0000000    0.0000000    0.0000000
H        3.9660644089     0.8600054032     1.5588548722  0.00    0.0000000    0.0000000    0.0000000
H        4.6844686160    -0.4384105437     0.5651663985  0.00    0.0000000    0.0000000    0.0000000
O       -0.8751938139    -0.0457690906    -0.3880736634  0.00    0.0000000    0.0000000    0.0000000
H        0.8274458624     0.5265112769     0.0616933063  0.00    0.0000000    0.0000000    0.0000000
C       -2.1034333474     0.6191021706    -0.1564763122  0.00    0.0000000    0.0000000    0.0000000
C       -1.6250975696     0.3652845279    -1.5232114328  0.00    0.0000000    0.0000000    0.0000000
H       -1.2096129346     1.1970739133    -2.0749311365  0.00    0.0000000    0.0000000    0.0000000
H       -2.0645528733    -0.4432898976    -2.0904667956  0.00    0.0000000    0.0000000    0.0000000
H       -2.0351047808     1.6133829434     0.2640830621  0.00    0.0000000    0.0000000    0.0000000
C       -3.1575145950    -0.2089626433     0.4002464268  0.00    0.0000000    0.0000000    0.0000000
N       -3.9973310256    -0.8515654223     0.8400399512  0.00    0.0000000    0.0000000    0.0000000
16
E =    62.000000000000
C        2.6208750360    -0.0782823752     0.2000216153  0.00    0.0000000    0.0000000    0.0000000
O        1.6944693679     0.8772694377     0.3214010871  0.00    0.0000000    0.0000000    0.0000000
O        2.3580354358    -1.1922638996    -0.1792023750  0.00    0.0000000    0.0000000    0.0000000
C        3.9887484184     0.4046877393     0.5758720599  0.00    0.0000000    0.0000000    0.0000000
H        4.2997300416     1.1749788032    -0.1294647653  0.00    0.0000000    0.0000000    0.0000000
H        3.9614935670     0.8558642455     1.5660473017  0.00    0.0000000    0.0000000    0.0000000
H        4.6905890511    -0.4216210367     0.5538424451  0.00    0.0000000    0.0000000    0.0000000
O       -0.8762799230    -0.0601193081    -0.3865617154  0.00    0.0000000    0.0000000    0.0000000
H        0.8242547108     0.5139215814     0.0651931347  0.00    0.0000000    0.0000000    0.0000000
C       -2.0980614483     0.6160644974    -0.1533368259  0.00    0.0000000    0.0000000    0.0000000
C       -1.6216809028     0.3619401264    -1.5206580013  0.00    0.0000000    0.0000000    0.0000000
H       -1.1977816443     1.1913052296    -2.0695584978  0.00    0.0000000    0.0000000    0.0000000
H       -2.0688342434    -0.4403755924    -2.0906882747  0.00    0.0000000    0.0000000    0.0000000
H       -2.0200253944     1.6082063504     0.2704537009  0.00    0.0000000    0.0000000    0.0000000
C       -3.1604547164    -0.2031606504     0.4004065413  0.00    0.0000000    0.0000000    0.0000000
N       -4.0069927959    -0.8383879891     0.8378890388  0.00    0.0000000    0.0000000    0.0000000
16
E =    63.000000000000
C        2.6225875737    -0.0771469828     0.1978283660  0.00    0.0000000    0.0000000    0.0000000
O        1.6884725483     0.8698128085     0.3274540264  0.00    0.0000000    0.0000000    0.0000000
O        2.3685242632    -1.1902999483    -0.1899238315  0.00    0.0000000    0.0000000    0.0000000
C        3.9866415838     0.4141187299     0.5768366726  0.00    0.0000000    0.0000000    0.0000000
H        4.2885920524     1.1970844420    -0.1185385567  0.00    0.0000000    0.0000000    0.0000000
H        3.9568995166     0.8515704388     1.5732271849  0.00    0.0000000    0.0000000    0.0000000
H        4.6964902435    -0.4049998394     0.5425224390  0.00    0.0000000    0.0000000    0.0000000
O       -0.8772428028    -0.0741112626    -0.3844533849  0.00    0.0000000    0.0000000    0.0000000
H        0.8209188991     0.5013309538     0.0692956069  0.00    0.0000000    0.0000000    0.0000000
C       -2.0928800597     0.6131956838    -0.1506711876  0.00    0.0000000    0.0000000    0.0000000
C       -1.6178270973     0.3576948330    -1.5181722984  0.00    0.0000000    0.0000000    0.0000000
H       -1.1855165461     1.1842630076    -2.0648368070  0.00    0.0000000    0.0000000    0.0000000
H       -2.0721741671    -0.4390311647    -2.0904013012  0.00    0.0000000    0.0000000    0.0000000
H       -2.0056405778     1.6035979519     0.2755206551  0.00    0.0000000    0.0000000    0.0000000
C       -3.1635184307    -0.1971114115     0.4004377559  0.00    0.0000000    0.0000000    0.0000000
N       -4.0165363478    -0.8251090029     0.8359143754  0.00    0.0000000    0.0000000    0.0000000
16
E =    64.000000000000
C        2.6241370596    -0.0758989367     0.1955041485  0.00    0.0000000    0.0000000    0.0000000
O        1.6824317057     0.8621820150     0.3343650161  0.00    0.0000000    0.0000000    0.0000000
O        2.3787396544    -1.1877235249    -0.2016508460  0.00    0.0000000    0.0000000    0.0000000
C        3.9843947767     0.4232882357     0.5777994300  0.00    0.0000000    0.0000000    0.0000000
H        4.2774800670     1.2181941176    -0.1077135587  0.00    0.0000000    0.0000000    0.0000000
H        3.9524797077     0.8473003061     1.5799533237  0.00    0.0000000    0.0000000    0.0000000
H        4.7018571078    -0.3885817632     0.5316385976  0.00    0.0000000    0.0000000    0.0000000
O       -0.8781996176    -0.0877805581    -0.3816279855  0.00    0.0000000    0.0000000    0.0000000
H        0.8175377111     0.4888088703     0.0741099617  0.00    0.0000000    0.0000000    0.0000000
C       -2.0878838944     0.6103091147    -0.1484226736  0.00    0.0000000    0.0000000    0.0000000
C       -1.6134615545     0.3523848708    -1.5156639437  0.00    0.0000000    0.0000000    0.0000000
H       -1.1728658894     1.1756823402    -2.0606519481  0.00    0.0000000    0.0000000    0.0000000
H       -2.0743648315    -0.4393367988    -2.0895501299  0.00    0.0000000    0.0000000    0.0000000
H       -1.9919975443     1.5992516221     0.2792960568  0.00    0.0000000    0.0000000    0.0000000
C       -3.1665258576    -0.1908724991     0.4003006352  0.00    0.0000000    0.0000000    0.0000000
N       -4.0258223746    -0.8115158497     0.8339339151  0.00    0.0000000    0.0000000    0.0000000
16
E =    65.000000000000
C        2.6255844701    -0.0744946689     0.1931187832  0.00    0.0000000    0.0000000    0.0000000
O        1.6765862154     0.8546124670     0.3421096625  0.00    0.0000000    0.0000000    0.0000000
O        2.3885374743    -1.1844915794    -0.2142191382  0.00    0.0000000    0.0000000    0.0000000
C        3.9821984255     0.4320375387     0.5786393700  0.00    0.0000000    0.0000000    0.0000000
H        4.2664830808     1.2385674431    -0.0969577652  0.00    0.0000000    0.0000000    0.0000000
H        3.9485631023     0.8426077253     1.5863710214  0.00    0.0000000    0.0000000    0.0000000
H        4.7069145341    -0.3726057411     0.5205906211  0.00    0.0000000    0.0000000    0.0000000
O       -0.8790882216    -0.1011674645    -0.3781367574  0.00    0.0000000    0.0000000    0.0000000
H        0.8142579694     0.4767185425     0.0796608343  0.00    0.0000000    0.0000000    0.0000000
C       -2.0830763097     0.6073723197    -0.1465648869  0.00    0.0000000    0.0000000    0.0000000
C       -1.6086871273     0.3460415374    -1.5131406976  0.00    0.0000000    0.0000000    0.0000000
H       -1.1599289533     1.1657168861    -2.0569566310  0.00    0.0000000    0.0000000    0.0000000
H       -2.0755418484    -0.4412843609    -2.0882129902  0.00    0.0000000    0.0000000    0.0000000
H       -1.9791291167     1.5951696839     0.2819135963  0.00    0.0000000    0.0000000    0.0000000
C       -3.1695784244    -0.1845586198     0.3999803511  0.00    0.0000000    0.0000000    0.0000000
N       -4.0351057436    -0.7976898305     0.8319082596  0.00    0.0000000    0.0000000    0.0000000
16
E =    66.000000000000
C        2.6269812844    -0.0729846165     0.1906540307  0.00    0.0000000    0.0000000    0.0000000
O        1.6709749504     0.8470813650     0.3506323581  0.00    0.0000000    0.0000000    0.0000000
O        2.3979141098    -1.1806964075    -0.2274653603  0.00    0.0000000    0.0000000    0.0000000
C        3.9801466827     0.4403811349     0.5792497725  0.00    0.0000000    0.0000000    0.0000000
H        4.2556666442     1.2581508531    -0.0863920066  0.00    0.0000000    0.0000000    0.0000000
H        3.9452633527     0.8375215097     1.5923528866  0.00    0.0000000    0.0000000    0.0000000
H        4.7117316103    -0.3570747788     0.5092530306  0.00    0.0000000    0.0000000    0.0000000
O       -0.8799731847    -0.1140904086    -0.3738546182  0.00    0.0000000    0.0000000    0.0000000
H        0.8110924390     0.4650131322     0.0859929151  0.00    0.0000000    0.0000000    0.0000000
C       -2.0786135093     0.6044784259    -0.1451314716  0.00    0.0000000    0.0000000    0.0000000
C       -1.6035036540     0.3387225084    -1.5105768725  0.00    0.0000000    0.0000000    0.0000000
H       -1.1467288412     1.1544147303    -2.0537147029  0.00    0.0000000    0.0000000    0.0000000
H       -2.0756206942    -0.4449181016    -2.0863405911  0.00    0.0000000    0.0000000    0.0000000
H       -1.9672863307     1.5915094521     0.2832677311  0.00    0.0000000    0.0000000    0.0000000
C       -3.1727430416    -0.1781734382     0.3994316677  0.00    0.0000000    0.0000000    0.0000000
N       -4.0442918138    -0.7838084609     0.8297493506  0.00    0.0000000    0.0000000    0.0000000
16
E =    67.000000000000
C        2.6284261162    -0.0713710866     0.1881343348  0.00    0.0000000    0.0000000    0.0000000
O        1.6658326976     0.8396931656     0.3595715958  0.00    0.0000000    0.0000000    0.0000000
O        2.4068017637    -1.1764581606    -0.2408525284  0.00    0.0000000    0.0000000    0.0000000
C        3.9783926250     0.4482928042     0.5794271967  0.00    0.0000000    0.0000000    0.0000000
H        4.2449701293     1.2772851665    -0.0759617488  0.00    0.0000000    0.0000000    0.0000000
H        3.9429617232     0.8316119438     1.5978879297  0.00    0.0000000    0.0000000    0.0000000
H        4.7165432727    -0.3419426050     0.4969447183  0.00    0.0000000    0.0000000    0.0000000
O       -0.8808870895    -0.1265034314    -0.3688269535  0.00    0.0000000    0.0000000    0.0000000
H        0.8082261519     0.4538091196     0.0929773569  0.00    0.0000000    0.0000000    0.0000000
C       -2.0745316311     0.6016014016    -0.1439462494  0.00    0.0000000    0.0000000    0.0000000
C       -1.5980148146     0.3307611913    -1.5078776355  0.00    0.0000000    0.0000000    0.0000000
H       -1.1334406792     1.1422823260    -2.0506361372  0.00    0.0000000    0.0000000    0.0000000
H       -2.0747187236    -0.4497660817    -2.0840525948  0.00    0.0000000    0.0000000    0.0000000
H       -1.9565562252     1.5881402038     0.2837837902  0.00    0.0000000    0.0000000    0.0000000
C       -3.1761157109    -0.1718778262     0.3986020666  0.00    0.0000000    0.0000000    0.0000000
N       -4.0535737073    -0.7700737895     0.8272870067  0.00    0.0000000    0.0000000    0.0000000
16
E =    68.000000000000
C        2.6299938673    -0.0697273503     0.1857877480  0.00    0.0000000    0.0000000    0.0000000
O        1.6614795953     0.8324294287     0.3695020695  0.00    0.0000000    0.0000000    0.0000000
O        2.4150784160    -1.1715229812    -0.2546684763  0.00    0.0000000    0.0000000    0.0000000
C        3.9771349263     0.4552204049     0.5796807422  0.00    0.0000000    0.0000000    0.0000000
H        4.2343493118     1.2959271719    -0.0640630674  0.00    0.0000000    0.0000000    0.0000000
H        3.9422268288     0.8231143145     1.6036962578  0.00    0.0000000    0.0000000    0.0000000
H        4.7214340201    -0.3274089222     0.4831999208  0.00    0.0000000    0.0000000    0.0000000
O       -0.8819207487    -0.1373949789    -0.3635629863  0.00    0.0000000    0.0000000    0.0000000
H        0.8059113075     0.4435492918     0.1006566911  0.00    0.0000000    0.0000000    0.0000000
C       -2.0714305770     0.5990381324    -0.1438275241  0.00    0.0000000    0.0000000    0.0000000
C       -1.5929534066     0.3215801898    -1.5057407049  0.00    0.0000000    0.0000000    0.0000000
H       -1.1215792267     1.1286381947    -2.0492222361  0.00    0.0000000    0.0000000    0.0000000
H       -2.0731041657    -0.4573141694    -2.0812585134  0.00    0.0000000    0.0000000    0.0000000
H       -1.9481736548     1.5858781619     0.2817349183  0.00    0.0000000    0.0000000    0.0000000
C       -3.1795117135    -0.1657546304     0.3976245024  0.00    0.0000000    0.0000000    0.0000000
N       -4.0621689937    -0.7568524876     0.8254181024  0.00    0.0000000    0.0000000    0.0000000
16
E =    69.000000000000
C        2.6315209988    -0.0680258367     0.1833693224  0.00    0.0000000    0.0000000    0.0000000
O        1.6574329035     0.8255489786     0.3797042304  0.00    0.0000000    0.0000000    0.0000000
O        2.4228445543    -1.1663824191    -0.2687760147  0.00    0.0000000    0.0000000    0.0000000
C        3.9760781274     0.4616197064     0.5797994964  0.00    0.0000000    0.0000000    0.0000000
H        4.2241247450     1.3142408306    -0.0520112153  0.00    0.0000000    0.0000000    0.0000000
H        3.9420261900     0.8136565100     1.6095938945  0.00    0.0000000    0.0000000    0.0000000
H        4.7262052552    -0.3136609770     0.4688145736  0.00    0.0000000    0.0000000    0.0000000
O       -0.8828561672    -0.1476173982    -0.3575697727  0.00    0.0000000    0.0000000    0.0000000
H        0.8037069743     0.4339698039     0.1088314022  0.00    0.0000000    0.0000000    0.0000000
C       -2.0687232646     0.5966516387    -0.1441010088  0.00    0.0000000    0.0000000    0.0000000
C       -1.5875862926     0.3117511731    -1.5035573779  0.00    0.0000000    0.0000000    0.0000000
H       -1.1096449167     1.1141772788    -2.0482328117  0.00    0.0000000    0.0000000    0.0000000
H       -2.0705034214    -0.4662437377    -2.0779866126  0.00    0.0000000    0.0000000    0.0000000
H       -1.9408792122     1.5842001721     0.2785182285  0.00    0.0000000    0.0000000    0.0000000
C       -3.1830746087    -0.1596589139     0.3964479749  0.00    0.0000000    0.0000000    0.0000000
N       -4.0706264159    -0.7440203370     0.8234564645  0.00    0.0000000    0.0000000    0.0000000
16
E =    70.000000000000
C        2.6330088848    -0.0661897396     0.1808411156  0.00    0.0000000    0.0000000    0.0000000
O        1.6537141387     0.8187525137     0.3900811907  0.00    0.0000000    0.0000000    0.0000000
O        2.4301260785    -1.1607879194    -0.2829935344  0.00    0.0000000    0.0000000    0.0000000
C        3.9752010960     0.4677245848     0.5795252633  0.00    0.0000000    0.0000000    0.0000000
H        4.2143743630     1.3313888765    -0.0405788900  0.00    0.0000000    0.0000000    0.0000000
H        3.9425530527     0.8043761627     1.6145303570  0.00    0.0000000    0.0000000    0.0000000
H        4.7306324744    -0.3002297473     0.4544635902  0.00    0.0000000    0.0000000    0.0000000
O       -0.8838387454    -0.1576992845    -0.3508122593  0.00    0.0000000    0.0000000    0.0000000
H        0.8016774315     0.4246496517     0.1174800492  0.00    0.0000000    0.0000000    0.0000000
C       -2.0661597528     0.5942094599    -0.1443825170  0.00    0.0000000    0.0000000    0.0000000
C       -1.5818147060     0.3014920421    -1.5010262811  0.00    0.0000000    0.0000000    0.0000000
H       -1.0972485657     1.0991261488    -2.0468770238  0.00    0.0000000    0.0000000    0.0000000
H       -2.0671242269    -0.4757946489    -2.0743655632  0.00    0.0000000    0.0000000    0.0000000
H       -1.9340504484     1.5825631616     0.2750145533  0.00    0.0000000    0.0000000    0.0000000
C       -3.1867914776    -0.1535831906     0.3949856172  0.00    0.0000000    0.0000000    0.0000000
N       -4.0791930345    -0.7312329130     0.8209789755  0.00    0.0000000    0.0000000    0.0000000
16
E =    71.000000000000
C        2.6343920723    -0.0642463264     0.1782745864  0.00    0.0000000    0.0000000    0.0000000
O        1.6502993670     0.8121279467     0.4007584664  0.00    0.0000000    0.0000000    0.0000000
O        2.4368025106    -1.1547831499    -0.2973294280  0.00    0.0000000    0.0000000    0.0000000
C        3.9744853462     0.4734419422     0.5789216866  0.00    0.0000000    0.0000000    0.0000000
H        4.2049838572     1.3476998547    -0.0295240232  0.00    0.0000000    0.0000000    0.0000000
H        3.9437585168     0.7948244132     1.6188742688  0.00    0.0000000    0.0000000    0.0000000
H        4.7347803598    -0.2872962665     0.4397908983  0.00    0.0000000    0.0000000    0.0000000
O       -0.8847581646    -0.1674667113    -0.3434925291  0.00    0.0000000    0.0000000    0.0000000
H        0.7997815416     0.4158187611     0.1265639108  0.00    0.0000000    0.0000000    0.0000000
C       -2.0637467566     0.5917511220    -0.1448127001  0.00    0.0000000    0.0000000    0.0000000
C       -1.5757420926     0.2907627730    -1.4983213691  0.00    0.0000000    0.0000000    0.0000000
H       -1.0846548826     1.0834864686    -2.0455054931  0.00    0.0000000    0.0000000    0.0000000
H       -2.0630218924    -0.4861813072    -2.0704302988  0.00    0.0000000    0.0000000    0.0000000
H       -1.9278058843     1.5810955164     0.2709744673  0.00    0.0000000    0.0000000    0.0000000
C       -3.1905358264    -0.1476015543     0.3933014525  0.00    0.0000000    0.0000000    0.0000000
N       -4.0877303262    -0.7185610406     0.8182118637  0.00    0.0000000    0.0000000    0.0000000
16
E =    72.000000000000
C        2.6355500743    -0.0621193649     0.1756056398  0.00    0.0000000    0.0000000    0.0000000
O        1.6470793642     0.8057300098     0.4118004250  0.00    0.0000000    0.0000000    0.0000000
O        2.4427083618    -1.1482760850    -0.3119623296  0.00    0.0000000    0.0000000    0.0000000
C        3.9738535047     0.4787582681     0.5779437589  0.00    0.0000000    0.0000000    0.0000000
H        4.1961770092     1.3628107031    -0.0192278150  0.00    0.0000000    0.0000000    0.0000000
H        3.9454407776     0.7854823738     1.6223969926  0.00    0.0000000    0.0000000    0.0000000
H        4.7384177546    -0.2750392625     0.4252734804  0.00    0.0000000    0.0000000    0.0000000
O       -0.8854979984    -0.1771290475    -0.3354434491  0.00    0.0000000    0.0000000    0.0000000
H        0.7979086005     0.4074664870     0.1361789036  0.00    0.0000000    0.0000000    0.0000000
C       -2.0613175642     0.5892243966    -0.1453227884  0.00    0.0000000    0.0000000    0.0000000
C       -1.5691190690     0.2794912401    -1.4953287643  0.00    0.0000000    0.0000000    0.0000000
H       -1.0714393766     1.0671144629    -2.0439210570  0.00    0.0000000    0.0000000    0.0000000
H       -2.0579975826    -0.4974408999    -2.0660739294  0.00    0.0000000    0.0000000    0.0000000
H       -1.9218735790     1.5797215516     0.2665211226  0.00    0.0000000    0.0000000    0.0000000
C       -3.1942941841    -0.1416607030     0.3913619987  0.00    0.0000000    0.0000000    0.0000000
N       -4.0962975776    -0.7059024568     0.8150323038  0.00    0.0000000    0.0000000    0.0000000
16
E =    73.000000000000
C        2.6363454994    -0.0598829378     0.1728779421  0.00    0.0000000    0.0000000    0.0000000
O        1.6441783447     0.7998380278     0.4227330495  0.00    0.0000000    0.0000000    0.0000000
O        2.4473424476    -1.1414355005    -0.3262281643  0.00    0.0000000    0.0000000    0.0000000
C        3.9732625700     0.4834571021     0.5764666980  0.00    0.0000000    0.0000000    0.0000000
H        4.1875375625     1.3772755182    -0.0091054703  0.00    0.0000000    0.0000000    0.0000000
H        3.9478272640     0.7751334780     1.6254037449  0.00    0.0000000    0.0000000    0.0000000
H        4.7416207350    -0.2635685144     0.4097904693  0.00    0.0000000    0.0000000    0.0000000
O       -0.8859450253    -0.1863430451    -0.3268061695  0.00    0.0000000    0.0000000    0.0000000
H        0.7960637385     0.3999468353     0.1461455123  0.00    0.0000000    0.0000000    0.0000000
C       -2.0588646875     0.5866897202    -0.1458439133  0.00    0.0000000    0.0000000    0.0000000
C       -1.5619805719     0.2679986487    -1.4920476497  0.00    0.0000000    0.0000000    0.0000000
H       -1.0578732651     1.0505166279    -2.0420655838  0.00    0.0000000    0.0000000    0.0000000
H       -2.0520017150    -0.5092258821    -2.0613940535  0.00    0.0000000    0.0000000    0.0000000
H       -1.9164359994     1.5784720227     0.2618405091  0.00    0.0000000    0.0000000    0.0000000
C       -3.1978553679    -0.1359822229     0.3891617291  0.00    0.0000000    0.0000000    0.0000000
N       -4.1045595583    -0.6936972003     0.8114179574  0.00    0.0000000    0.0000000    0.0000000
16
E =    74.000000000000
C        2.6366111571    -0.0574649933     0.1705205508  0.00    0.0000000    0.0000000    0.0000000
O        1.6414700119     0.7939244800     0.4357198407  0.00    0.0000000    0.0000000    0.0000000
O        2.4506454174    -1.1330788224    -0.3422052984  0.00    0.0000000    0.0000000    0.0000000
C        3.9726267127     0.4868127687     0.5758401042  0.00    0.0000000    0.0000000    0.0000000
H        4.1803349463     1.3889804748     0.0013059002  0.00    0.0000000    0.0000000    0.0000000
H        3.9502968166     0.7645461435     1.6283586463  0.00    0.0000000    0.0000000    0.0000000
H        4.7436997365    -0.2541330714     0.3963743202  0.00    0.0000000    0.0000000    0.0000000
O       -0.8859996654    -0.1942373483    -0.3185804376  0.00    0.0000000    0.0000000    0.0000000
H        0.7942334520     0.3936502792     0.1569082168  0.00    0.0000000    0.0000000    0.0000000
C       -2.0567651957     0.5844029159    -0.1480750529  0.00    0.0000000    0.0000000    0.0000000
C       -1.5552521361     0.2544996116    -1.4898558850  0.00    0.0000000    0.0000000    0.0000000
H       -1.0458365825     1.0313012085    -2.0430364032  0.00    0.0000000    0.0000000    0.0000000
H       -2.0456846292    -0.5248175439    -2.0559961212  0.00    0.0000000    0.0000000    0.0000000
H       -1.9123844422     1.5784890168     0.2533595057  0.00    0.0000000    0.0000000    0.0000000
C       -3.2006979996    -0.1302785340     0.3870583332  0.00    0.0000000    0.0000000    0.0000000
N       -4.1112809225    -0.6815787064     0.8093547329  0.00    0.0000000    0.0000000    0.0000000
16
E =    75.000000000000
C        2.6367104324    -0.0549394738     0.1679495638  0.00    0.0000000    0.0000000    0.0000000
O        1.6390259274     0.7887120120     0.4483982557  0.00    0.0000000    0.0000000    0.0000000
O        2.4531897253    -1.1246142881    -0.3582380959  0.00    0.0000000    0.0000000    0.0000000
C        3.9720721772     0.4895870936     0.5750694283  0.00    0.0000000    0.0000000    0.0000000
H        4.1736992510     1.4002472740     0.0116156028  0.00    0.0000000    0.0000000    0.0000000
H        3.9528527514     0.7533009275     1.6313974761  0.00    0.0000000    0.0000000    0.0000000
H        4.7455241215    -0.2457965276     0.3827076116  0.00    0.0000000    0.0000000    0.0000000
O       -0.8858189737    -0.2017782964    -0.3094875953  0.00    0.0000000    0.0000000    0.0000000
H        0.7924103480     0.3882353544     0.1678670864  0.00    0.0000000    0.0000000    0.0000000
C       -2.0547669962     0.5821154150    -0.1502892662  0.00    0.0000000    0.0000000    0.0000000
C       -1.5479478686     0.2407043925    -1.4872396086  0.00    0.0000000    0.0000000    0.0000000
H       -1.0331858354     1.0117409324    -2.0436030213  0.00    0.0000000    0.0000000    0.0000000
H       -2.0382776849    -0.5410380250    -2.0501114485  0.00    0.0000000    0.0000000    0.0000000
H       -1.9088828383     1.5786377731     0.2445471228  0.00    0.0000000    0.0000000    0.0000000
C       -3.2036450520    -0.1247425281     0.3847114792  0.00    0.0000000    0.0000000    0.0000000
N       -4.1180630305    -0.6698281540     0.8068187316  0.00    0.0000000    0.0000000    0.0000000
16
E =    76.000000000000
C        2.6365415251    -0.0523045239     0.1652344175  0.00    0.0000000    0.0000000    0.0000000
O        1.6369668890     0.7839295094     0.4605977192  0.00    0.0000000    0.0000000    0.0000000
O        2.4546317099    -1.1159073003    -0.3736706516  0.00    0.0000000    0.0000000    0.0000000
C        3.9716371115     0.4919367167     0.5736037573  0.00    0.0000000    0.0000000    0.0000000
H        4.1674807541     1.4105503204     0.0211587273  0.00    0.0000000    0.0000000    0.0000000
H        3.9559490587     0.7419110181     1.6333383861  0.00    0.0000000    0.0000000    0.0000000
H        4.7469529338    -0.2380160718     0.3685434123  0.00    0.0000000    0.0000000    0.0000000
O       -0.8854549369    -0.2091204205    -0.2995917363  0.00    0.0000000    0.0000000    0.0000000
H        0.7906739056     0.3833711898     0.1791212947  0.00    0.0000000    0.0000000    0.0000000
C       -2.0526559199     0.5797314831    -0.1521740835  0.00    0.0000000    0.0000000    0.0000000
C       -1.5399992835     0.2270028229    -1.4839546811  0.00    0.0000000    0.0000000    0.0000000
H       -1.0197723514     0.9923097473    -2.0431296202  0.00    0.0000000    0.0000000    0.0000000
H       -2.0299462254    -0.5571544408    -2.0437901476  0.00    0.0000000    0.0000000    0.0000000
H       -1.9055400212     1.5785904484     0.2362353894  0.00    0.0000000    0.0000000    0.0000000
C       -3.2065891948    -0.1194569715     0.3820142465  0.00    0.0000000    0.0000000    0.0000000
N       -4.1249161796    -0.6585078249     0.8033975528  0.00    0.0000000    0.0000000    0.0000000
16
E =    77.000000000000
C        2.6363717500    -0.0496648914     0.1625611270  0.00    0.0000000    0.0000000    0.0000000
O        1.6351572714     0.7790493912     0.4733431418  0.00    0.0000000    0.0000000    0.0000000
O        2.4557582751    -1.1068719499    -0.3893760713  0.00    0.0000000    0.0000000    0.0000000
C        3.9713935001     0.4941067347     0.5717883479  0.00    0.0000000    0.0000000    0.0000000
H        4.1618790257     1.4197620873     0.0293796756  0.00    0.0000000    0.0000000    0.0000000
H        3.9593663992     0.7316097972     1.6343971832  0.00    0.0000000    0.0000000    0.0000000
H        4.7482104828    -0.2307774535     0.3548963000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8851380728    -0.2160514222    -0.2892000967  0.00    0.0000000    0.0000000    0.0000000
H        0.7890736948     0.3786755965     0.1908599565  0.00    0.0000000    0.0000000    0.0000000
C       -2.0507525151     0.5773990516    -0.1542913539  0.00    0.0000000    0.0000000    0.0000000
C       -1.5319087601     0.2128464847    -1.4804808461  0.00    0.0000000    0.0000000    0.0000000
H       -1.0063078748     0.9722477190    -2.0426714712  0.00    0.0000000    0.0000000    0.0000000
H       -2.0211171292    -0.5741564728    -2.0369661159  0.00    0.0000000    0.0000000    0.0000000
H       -1.9027387077     1.5787797764     0.2272191356  0.00    0.0000000    0.0000000    0.0000000
C       -3.2096136396    -0.1142062225     0.3790707459  0.00    0.0000000    0.0000000    0.0000000
N       -4.1317437368    -0.6472758945     0.7997128048  0.00    0.0000000    0.0000000    0.0000000
16
E =    78.000000000000
C        2.6363780346    -0.0470827724     0.1597535568  0.00    0.0000000    0.0000000    0.0000000
O        1.6339182925     0.7743169602     0.4851187834  0.00    0.0000000    0.0000000    0.0000000
O        2.4566317532    -1.0981461053    -0.4039174548  0.00    0.0000000    0.0000000    0.0000000
C        3.9714894825     0.4962183844     0.5692913425  0.00    0.0000000    0.0000000    0.0000000
H        4.1561677491     1.4293201898     0.0375532439  0.00    0.0000000    0.0000000    0.0000000
H        3.9636199415     0.7204620575     1.6349248068  0.00    0.0000000    0.0000000    0.0000000
H        4.7497825073    -0.2232699434     0.3397475197  0.00    0.0000000    0.0000000    0.0000000
O       -0.8849744547    -0.2225053809    -0.2782022104  0.00    0.0000000    0.0000000    0.0000000
H        0.7877990310     0.3740439109     0.2025234036  0.00    0.0000000    0.0000000    0.0000000
C       -2.0491415610     0.5751401827    -0.1559859888  0.00    0.0000000    0.0000000    0.0000000
C       -1.5236523246     0.1993030007    -1.4763846168  0.00    0.0000000    0.0000000    0.0000000
H       -0.9926193666     0.9530320056    -2.0411259870  0.00    0.0000000    0.0000000    0.0000000
H       -2.0117717139    -0.5904691915    -2.0298829096  0.00    0.0000000    0.0000000    0.0000000
H       -1.9005498735     1.5789019365     0.2189627910  0.00    0.0000000    0.0000000    0.0000000
C       -3.2129619401    -0.1092792417     0.3758354801  0.00    0.0000000    0.0000000    0.0000000
N       -4.1389224842    -0.6367092637     0.7951708853  0.00    0.0000000    0.0000000    0.0000000
16
E =    79.000000000000
C        2.6365969840    -0.0445197509     0.1571025220  0.00    0.0000000    0.0000000    0.0000000
O        1.6325857480     0.7687051535     0.4992125949  0.00    0.0000000    0.0000000    0.0000000
O        2.4581115497    -1.0886765077    -0.4204988287  0.00    0.0000000    0.0000000    0.0000000
C        3.9717564280     0.4985665824     0.5668054069  0.00    0.0000000    0.0000000    0.0000000
H        4.1521434348     1.4361795437     0.0420446757  0.00    0.0000000    0.0000000    0.0000000
H        3.9673138544     0.7142104012     1.6338820522  0.00    0.0000000    0.0000000    0.0000000
H        4.7509378407    -0.2167047639     0.3283325980  0.00    0.0000000    0.0000000    0.0000000
O       -0.8850316302    -0.2286245901    -0.2667748250  0.00    0.0000000    0.0000000    0.0000000
H        0.7866095046     0.3689743965     0.2153266858  0.00    0.0000000    0.0000000    0.0000000
C       -2.0478827466     0.5729190169    -0.1585263210  0.00    0.0000000    0.0000000    0.0000000
C       -1.5154858946     0.1842128340    -1.4724057555  0.00    0.0000000    0.0000000    0.0000000
H       -0.9791852967     0.9316436001    -2.0405133401  0.00    0.0000000    0.0000000    0.0000000
H       -2.0022338796    -0.6091783881    -2.0219069027  0.00    0.0000000    0.0000000    0.0000000
H       -1.8989882564     1.5795484800     0.2085238946  0.00    0.0000000    0.0000000    0.0000000
C       -3.2165239748    -0.1039245873     0.3723643199  0.00    0.0000000    0.0000000    0.0000000
N       -4.1462089390    -0.6253970730     0.7908921915  0.00    0.0000000    0.0000000    0.0000000
16
E =    80.000000000000
C        2.6370966392    -0.0421011499     0.1547207993  0.00    0.0000000    0.0000000    0.0000000
O        1.6320739013     0.7623458697     0.5123602190  0.00    0.0000000    0.0000000    0.0000000
O        2.4593357222    -1.0788726671    -0.4353358227  0.00    0.0000000    0.0000000    0.0000000
C        3.9723846501     0.5007285366     0.5642604355  0.00    0.0000000    0.0000000    0.0000000
H        4.1472897613     1.4445379500     0.0486837081  0.00    0.0000000    0.0000000    0.0000000
H        3.9721737264     0.7049538058     1.6336389975  0.00    0.0000000    0.0000000    0.0000000
H        4.7527866908    -0.2093839189     0.3143978469  0.00    0.0000000    0.0000000    0.0000000
O       -0.8854128070    -0.2338118077    -0.2562264925  0.00    0.0000000    0.0000000    0.0000000
H        0.7860086395     0.3634139825     0.2277045058  0.00    0.0000000    0.0000000    0.0000000
C       -2.0471603362     0.5709518338    -0.1613676880  0.00    0.0000000    0.0000000    0.0000000
C       -1.5082803276     0.1697816951    -1.4688644384  0.00    0.0000000    0.0000000    0.0000000
H       -0.9673013785     0.9111830423    -2.0404459609  0.00    0.0000000    0.0000000    0.0000000
H       -1.9935524055    -0.6274152420    -2.0141890526  0.00    0.0000000    0.0000000    0.0000000
H       -1.8982440206     1.5804494995     0.1977500737  0.00    0.0000000    0.0000000    0.0000000
C       -3.2200298613    -0.0989518939     0.3690058874  0.00    0.0000000    0.0000000    0.0000000
N       -4.1529700002    -0.6148790312     0.7871439884  0.00    0.0000000    0.0000000    0.0000000
16
E =    81.000000000000
C        2.6375482215    -0.0396296812     0.1522465391  0.00    0.0000000    0.0000000    0.0000000
O        1.6313964126     0.7562709865     0.5260403327  0.00    0.0000000    0.0000000    0.0000000
O        2.4606011092    -1.0692560355    -0.4507778986  0.00    0.0000000    0.0000000    0.0000000
C        3.9730052509     0.5029713673     0.5615792527  0.00    0.0000000    0.0000000    0.0000000
H        4.1426302291     1.4525991759     0.0547617891  0.00    0.0000000    0.0000000    0.0000000
H        3.9770382526     0.6963325441     1.6330508585  0.00    0.0000000    0.0000000    0.0000000
H        4.7544570603    -0.2021335682     0.3007079417  0.00    0.0000000    0.0000000    0.0000000
O       -0.8857193955    -0.2390983663    -0.2453103913  0.00    0.0000000    0.0000000    0.0000000
H        0.7853083904     0.3580376715     0.2404679087  0.00    0.0000000    0.0000000    0.0000000
C       -2.0463314980     0.5688471950    -0.1642007893  0.00    0.0000000    0.0000000    0.0000000
C       -1.5008179242     0.1550113461    -1.4650438659  0.00    0.0000000    0.0000000    0.0000000
H       -0.9550566048     0.8902242949    -2.0400936486  0.00    0.0000000    0.0000000    0.0000000
H       -1.9845941804    -0.6460062759    -2.0060849046  0.00    0.0000000    0.0000000    0.0000000
H       -1.8973636006     1.5812074973     0.1868098990  0.00    0.0000000    0.0000000    0.0000000
C       -3.2235985207    -0.0938790611     0.3655226298  0.00    0.0000000    0.0000000    0.0000000
N       -4.1599340376    -0.6041112290     0.7830987566  0.00    0.0000000    0.0000000    0.0000000
16
E =    82.000000000000
C        2.6378832424    -0.0371086665     0.1496695987  0.00    0.0000000    0.0000000    0.0000000
O        1.6309553050     0.7502784089     0.5389294268  0.00    0.0000000    0.0000000    0.0000000
O        2.4613521630    -1.0597210285    -0.4652472039  0.00    0.0000000    0.0000000    0.0000000
C        3.9736335375     0.5052718280     0.5583462544  0.00    0.0000000    0.0000000    0.0000000
H        4.1376240424     1.4609924653     0.0610759905  0.00    0.0000000    0.0000000    0.0000000
H        3.9824675960     0.6868968578     1.6318730155  0.00    0.0000000    0.0000000    0.0000000
H        4.7560185144    -0.1943856825     0.2856807727  0.00    0.0000000    0.0000000    0.0000000
O       -0.8860353900    -0.2445633265    -0.2341818397  0.00    0.0000000    0.0000000    0.0000000
H        0.7847202543     0.3525331827     0.2531076744  0.00    0.0000000    0.0000000    0.0000000
C       -2.0452316309     0.5666020523    -0.1664741676  0.00    0.0000000    0.0000000    0.0000000
C       -1.4931354044     0.1408393577    -1.4606650864  0.00    0.0000000    0.0000000    0.0000000
H       -0.9423376578     0.8700383325    -2.0385820513  0.00    0.0000000    0.0000000    0.0000000
H       -1.9755872613    -0.6635098591    -1.9979065654  0.00    0.0000000    0.0000000    0.0000000
H       -1.8960002692     1.5814776716     0.1770219125  0.00    0.0000000    0.0000000    0.0000000
C       -3.2271065694    -0.0890074735     0.3618750166  0.00    0.0000000    0.0000000    0.0000000
N       -4.1670379101    -0.5935429972     0.7783056792  0.00    0.0000000    0.0000000    0.0000000
16
E =    83.000000000000
C        2.6379870735    -0.0345223816     0.1471589622  0.00    0.0000000    0.0000000    0.0000000
O        1.6304613992     0.7441465019     0.5522754991  0.00    0.0000000    0.0000000    0.0000000
O        2.4616469004    -1.0498167102    -0.4799816490  0.00    0.0000000    0.0000000    0.0000000
C        3.9741263846     0.5075464257     0.5549684471  0.00    0.0000000    0.0000000    0.0000000
H        4.1328089399     1.4687135689     0.0665962813  0.00    0.0000000    0.0000000    0.0000000
H        3.9878371486     0.6782946067     1.6301785748  0.00    0.0000000    0.0000000    0.0000000
H        4.7572000134    -0.1868637374     0.2711449681  0.00    0.0000000    0.0000000    0.0000000
O       -0.8862629298    -0.2501645254    -0.2230343971  0.00    0.0000000    0.0000000    0.0000000
H        0.7841000449     0.3470722956     0.2658836887  0.00    0.0000000    0.0000000    0.0000000
C       -2.0438659792     0.5642482406    -0.1688135056  0.00    0.0000000    0.0000000    0.0000000
C       -1.4853314665     0.1263603044    -1.4561857454  0.00    0.0000000    0.0000000    0.0000000
H       -0.9294419370     0.8493672312    -2.0369928203  0.00    0.0000000    0.0000000    0.0000000
H       -1.9666226225    -0.6813181629    -1.9894654597  0.00    0.0000000    0.0000000    0.0000000
H       -1.8941803179     1.5816003719     0.1670364603  0.00    0.0000000    0.0000000    0.0000000
C       -3.2303680692    -0.0840458446     0.3581501739  0.00    0.0000000    0.0000000    0.0000000
N       -4.1739126681    -0.5827673876     0.7734146201  0.00    0.0000000    0.0000000    0.0000000
16
E =    84.000000000000
C        2.6378291515    -0.0319079397     0.1445104166  0.00    0.0000000    0.0000000    0.0000000
O        1.6302227189     0.7385582485     0.5643049377  0.00    0.0000000    0.0000000    0.0000000
O        2.4610258641    -1.0402627806    -0.4933100923  0.00    0.0000000    0.0000000    0.0000000
C        3.9745738715     0.5096015223     0.5510674811  0.00    0.0000000    0.0000000    0.0000000
H        4.1274035932     1.4770751784     0.0731767209  0.00    0.0000000    0.0000000    0.0000000
H        3.9938431116     0.6676517722     1.6282369067  0.00    0.0000000    0.0000000    0.0000000
H        4.7582382372    -0.1789475866     0.2545464830  0.00    0.0000000    0.0000000    0.0000000
O       -0.8863146887    -0.2557473665    -0.2116606774  0.00    0.0000000    0.0000000    0.0000000
H        0.7835179572     0.3420231462     0.2781987060  0.00    0.0000000    0.0000000    0.0000000
C       -2.0422152193     0.5618431384    -0.1705106800  0.00    0.0000000    0.0000000    0.0000000
C       -1.4771636835     0.1128004617    -1.4511793532  0.00    0.0000000    0.0000000    0.0000000
H       -0.9160592863     0.8299724194    -2.0342024571  0.00    0.0000000    0.0000000    0.0000000
H       -1.9573226801    -0.6977364870    -1.9811375006  0.00    0.0000000    0.0000000    0.0000000
H       -1.8920280426     1.5813700304     0.1584790727  0.00    0.0000000    0.0000000    0.0000000
C       -3.2334727633    -0.0794616400     0.3543113057  0.00    0.0000000    0.0000000    0.0000000
N       -4.1807401178    -0.5726137370     0.7677671017  0.00    0.0000000    0.0000000    0.0000000
16
E =    85.000000000000
C        2.6373940291    -0.0291422527     0.1420349942  0.00    0.0000000    0.0000000    0.0000000
O        1.6296596614     0.7323904339     0.5787457241  0.00    0.0000000    0.0000000    0.0000000
O        2.4602247530    -1.0293333227    -0.5093087401  0.00    0.0000000    0.0000000    0.0000000
C        3.9747605270     0.5114055222     0.5478386977  0.00    0.0000000    0.0000000    0.0000000
H        4.1240376802     1.4822482022     0.0763626879  0.00    0.0000000    0.0000000    0.0000000
H        3.9982928651     0.6617935653     1.6256119271  0.00    0.0000000    0.0000000    0.0000000
H        4.7582847244    -0.1731326623     0.2429026001  0.00    0.0000000    0.0000000    0.0000000
O       -0.8862497264    -0.2612942759    -0.2001290545  0.00    0.0000000    0.0000000    0.0000000
H        0.7827431986     0.3371605963     0.2913497772  0.00    0.0000000    0.0000000    0.0000000
C       -2.0404178078     0.5593050945    -0.1732705537  0.00    0.0000000    0.0000000    0.0000000
C       -1.4689552408     0.0971591864    -1.4464262252  0.00    0.0000000    0.0000000    0.0000000
H       -0.9027342278     0.8075982657    -2.0327328315  0.00    0.0000000    0.0000000    0.0000000
H       -1.9479500998    -0.7171056263    -1.9717118420  0.00    0.0000000    0.0000000    0.0000000
H       -1.8897418215     1.5814676117     0.1472295927  0.00    0.0000000    0.0000000    0.0000000
C       -3.2362496871    -0.0743427453     0.3503867621  0.00    0.0000000    0.0000000    0.0000000
N       -4.1870652592    -0.5614583219     0.7627984689  0.00    0.0000000    0.0000000    0.0000000
16
E =    86.000000000000
C        2.6365842699    -0.0262620674     0.1395103244  0.00    0.0000000    0.0000000    0.0000000
O        1.6295592350     0.7265145674     0.5912447118  0.00    0.0000000    0.0000000    0.0000000
O        2.4581189984    -1.0179331032    -0.5235516146  0.00    0.0000000    0.0000000    0.0000000
C        3.9748363939     0.5123619878     0.5449273365  0.00    0.0000000    0.0000000    0.0000000
H        4.1201137558     1.4884713836     0.0827983066  0.00    0.0000000    0.0000000    0.0000000
H        4.0031025426     0.6515722280     1.6242215664  0.00    0.0000000    0.0000000    0.0000000
H        4.7582784609    -0.1674904970     0.2290906122  0.00    0.0000000    0.0000000    0.0000000
O       -0.8859320210    -0.2664745855    -0.1890685406  0.00    0.0000000    0.0000000    0.0000000
H        0.7820982131     0.3328175128     0.3033847785  0.00    0.0000000    0.0000000    0.0000000
C       -2.0384288204     0.5567749321    -0.1758885816  0.00    0.0000000    0.0000000    0.0000000
C       -1.4609076552     0.0822335435    -1.4416936162  0.00    0.0000000    0.0000000    0.0000000
H       -0.8898682300     0.7862398811    -2.0310664905  0.00    0.0000000    0.0000000    0.0000000
H       -1.9388023876    -0.7355510584    -1.9624826813  0.00    0.0000000    0.0000000    0.0000000
H       -1.8873231209     1.5813783850     0.1364540515  0.00    0.0000000    0.0000000    0.0000000
C       -3.2385381352    -0.0696920515     0.3466185922  0.00    0.0000000    0.0000000    0.0000000
N       -4.1926978592    -0.5510959025     0.7579918920  0.00    0.0000000    0.0000000    0.0000000
16
E =    87.000000000000
C        2.6356852016    -0.0232860898     0.1368588453  0.00    0.0000000    0.0000000    0.0000000
O        1.6293218582     0.7210004985     0.6042973980  0.00    0.0000000    0.0000000    0.0000000
O        2.4559720650    -1.0062646861    -0.5390853521  0.00    0.0000000    0.0000000    0.0000000
C        3.9748437674     0.5129872826     0.5424001974  0.00    0.0000000    0.0000000    0.0000000
H        4.1172474652     1.4933937983     0.0883414591  0.00    0.0000000    0.0000000    0.0000000
H        4.0071208046     0.6426307346     1.6228200626  0.00    0.0000000    0.0000000    0.0000000
H        4.7578902812    -0.1630311421     0.2172741879  0.00    0.0000000    0.0000000    0.0000000
O       -0.8855620663    -0.2715619258    -0.1773894712  0.00    0.0000000    0.0000000    0.0000000
H        0.7813179773     0.3290563601     0.3155753535  0.00    0.0000000    0.0000000    0.0000000
C       -2.0364298952     0.5541574898    -0.1787376880  0.00    0.0000000    0.0000000    0.0000000
C       -1.4525051198     0.0664794459    -1.4366367927  0.00    0.0000000    0.0000000    0.0000000
H       -0.8765360878     0.7636872448    -2.0293498497  0.00    0.0000000    0.0000000    0.0000000
H       -1.9290848928    -0.7552055235    -1.9524944514  0.00    0.0000000    0.0000000    0.0000000
H       -1.8850080965     1.5813676417     0.1247976186  0.00    0.0000000    0.0000000    0.0000000
C       -3.2408685969    -0.0648952730     0.3426819933  0.00    0.0000000    0.0000000    0.0000000
N       -4.1983772460    -0.5404854518     0.7530800042  0.00    0.0000000    0.0000000    0.0000000
16
E =    88.000000000000
C        2.6344964673    -0.0201628927     0.1340229405  0.00    0.0000000    0.0000000    0.0000000
O        1.6292954704     0.7159107933     0.6165426482  0.00    0.0000000    0.0000000    0.0000000
O        2.4529954393    -0.9942232708    -0.5542857240  0.00    0.0000000    0.0000000    0.0000000
C        3.9747927355     0.5130633929     0.5398667598  0.00    0.0000000    0.0000000    0.0000000
H        4.1151348333     1.4973846221     0.0936661303  0.00    0.0000000    0.0000000    0.0000000
H        4.0108229372     0.6334855998     1.6211818872  0.00    0.0000000    0.0000000    0.0000000
H        4.7570736766    -0.1595637859     0.2060169869  0.00    0.0000000    0.0000000    0.0000000
O       -0.8850764099    -0.2766943884    -0.1652430398  0.00    0.0000000    0.0000000    0.0000000
H        0.7805489385     0.3257752894     0.3274845091  0.00    0.0000000    0.0000000    0.0000000
C       -2.0341664446     0.5513981006    -0.1812642647  0.00    0.0000000    0.0000000    0.0000000
C       -1.4437003436     0.0508600988    -1.4310163080  0.00    0.0000000    0.0000000    0.0000000
H       -0.8626323516     0.7412869128    -2.0266865226  0.00    0.0000000    0.0000000    0.0000000
H       -1.9189542955    -0.7745430974    -1.9421365760  0.00    0.0000000    0.0000000    0.0000000
H       -1.8823849980     1.5810650553     0.1136457191  0.00    0.0000000    0.0000000    0.0000000
C       -3.2430408174    -0.0602970926     0.3385884176  0.00    0.0000000    0.0000000    0.0000000
N       -4.2039855321    -0.5301073401     0.7475957563  0.00    0.0000000    0.0000000    0.0000000
16
E =    89.000000000000
C        2.6331329351    -0.0169834971     0.1313714492  0.00    0.0000000    0.0000000    0.0000000
O        1.6293472112     0.7107469867     0.6292299429  0.00    0.0000000    0.0000000    0.0000000
O        2.4494594191    -0.9818299085    -0.5693154813  0.00    0.0000000    0.0000000    0.0000000
C        3.9747803580     0.5129660279     0.5370375632  0.00    0.0000000    0.0000000    0.0000000
H        4.1133209285     1.5007946029     0.0981060018  0.00    0.0000000    0.0000000    0.0000000
H        4.0147539355     0.6247987628     1.6190749285  0.00    0.0000000    0.0000000    0.0000000
H        4.7559898438    -0.1566299020     0.1947490243  0.00    0.0000000    0.0000000    0.0000000
O       -0.8845462938    -0.2817575896    -0.1533822005  0.00    0.0000000    0.0000000    0.0000000
H        0.7797965397     0.3226913668     0.3396759726  0.00    0.0000000    0.0000000    0.0000000
C       -2.0317629373     0.5485544044    -0.1839710571  0.00    0.0000000    0.0000000    0.0000000
C       -1.4349610566     0.0351332306    -1.4254751253  0.00    0.0000000    0.0000000    0.0000000
H       -0.8488374282     0.7187096646    -2.0241033412  0.00    0.0000000    0.0000000    0.0000000
H       -1.9089678876    -0.7939892680    -1.9317031114  0.00    0.0000000    0.0000000    0.0000000
H       -1.8795321220     1.5806136976     0.1022165024  0.00    0.0000000    0.0000000    0.0000000
C       -3.2449669606    -0.0557619658     0.3344392829  0.00    0.0000000    0.0000000    0.0000000
N       -4.2092713399    -0.5197423202     0.7422017149  0.00    0.0000000    0.0000000    0.0000000
16
E =    90.000000000000
C        2.6317806451    -0.0138892974     0.1287465341  0.00    0.0000000    0.0000000    0.0000000
O        1.6296725134     0.7055907544     0.6413774697  0.00    0.0000000    0.0000000    0.0000000
O        2.4457018003    -0.9698646004    -0.5831149441  0.00    0.0000000    0.0000000    0.0000000
C        3.9748895143     0.5129945044     0.5335086923  0.00    0.0000000    0.0000000    0.0000000
H        4.1108837375     1.5049719830     0.1030179179  0.00    0.0000000    0.0000000    0.0000000
H        4.0196659993     0.6147980849     1.6163900793  0.00    0.0000000    0.0000000    0.0000000
H        4.7549777931    -0.1528796675     0.1813212766  0.00    0.0000000    0.0000000    0.0000000
O       -0.8841332189    -0.2865649417    -0.1415827100  0.00    0.0000000    0.0000000    0.0000000
H        0.7791809049     0.3194310233     0.3520312025  0.00    0.0000000    0.0000000    0.0000000
C       -2.0294321342     0.5457954091    -0.1863923587  0.00    0.0000000    0.0000000    0.0000000
C       -1.4262448135     0.0201759775    -1.4197293092  0.00    0.0000000    0.0000000    0.0000000
H       -0.8350272031     0.6971815506    -2.0208347518  0.00    0.0000000    0.0000000    0.0000000
H       -1.8989480206    -0.8124127191    -1.9214505243  0.00    0.0000000    0.0000000    0.0000000
H       -1.8767483307     1.5800345662     0.0915880086  0.00    0.0000000    0.0000000    0.0000000
C       -3.2469167785    -0.0514685518     0.3301801533  0.00    0.0000000    0.0000000    0.0000000
N       -4.2145335524    -0.5098960327     0.7363975290  0.00    0.0000000    0.0000000    0.0000000
16
E =    91.000000000000
C        2.6304352791    -0.0108814282     0.1263894311  0.00    0.0000000    0.0000000    0.0000000
O        1.6300127723     0.6997791785     0.6548018970  0.00    0.0000000    0.0000000    0.0000000
O        2.4419513908    -0.9574551601    -0.5977636294  0.00    0.0000000    0.0000000    0.0000000
C        3.9749811169     0.5132155261     0.5299530414  0.00    0.0000000    0.0000000    0.0000000
H        4.1088063337     1.5081825084     0.1060737707  0.00    0.0000000    0.0000000    0.0000000
H        4.0243607122     0.6071912260     1.6131119016  0.00    0.0000000    0.0000000    0.0000000
H        4.7538154313    -0.1494170961     0.1693621003  0.00    0.0000000    0.0000000    0.0000000
O       -0.8837871590    -0.2909681755    -0.1299241016  0.00    0.0000000    0.0000000    0.0000000
H        0.7786379944     0.3159849989     0.3647952292  0.00    0.0000000    0.0000000    0.0000000
C       -2.0272023564     0.5430472071    -0.1894460139  0.00    0.0000000    0.0000000    0.0000000
C       -1.4177840728     0.0044340884    -1.4141138980  0.00    0.0000000    0.0000000    0.0000000
H       -0.8216764763     0.6744605178    -2.0182093775  0.00    0.0000000    0.0000000    0.0000000
H       -1.8891387798    -0.8320643566    -1.9105811055  0.00    0.0000000    0.0000000    0.0000000
H       -1.8741627660     1.5796371030     0.0794925238  0.00    0.0000000    0.0000000    0.0000000
C       -3.2487341537    -0.0469963349     0.3258354404  0.00    0.0000000    0.0000000    0.0000000
N       -4.2194854472    -0.4997584014     0.7309351401  0.00    0.0000000    0.0000000    0.0000000
16
E =    92.000000000000
C        2.6289625589    -0.0079350805     0.1240879113  0.00    0.0000000    0.0000000    0.0000000
O        1.6306247528     0.6938877103     0.6673772273  0.00    0.0000000    0.0000000    0.0000000
O        2.4376529131    -0.9450837630    -0.6110854696  0.00    0.0000000    0.0000000    0.0000000
C        3.9750820334     0.5132397431     0.5261939218  0.00    0.0000000    0.0000000    0.0000000
H        4.1061367228     1.5122197777     0.1106869843  0.00    0.0000000    0.0000000    0.0000000
H        4.0297907003     0.5972902369     1.6099724058  0.00    0.0000000    0.0000000    0.0000000
H        4.7526113303    -0.1454049302     0.1554334119  0.00    0.0000000    0.0000000    0.0000000
O       -0.8834468794    -0.2948548014    -0.1186453424  0.00    0.0000000    0.0000000    0.0000000
H        0.7781910673     0.3125003386     0.3773160174  0.00    0.0000000    0.0000000    0.0000000
C       -2.0249865310     0.5403982709    -0.1925237523  0.00    0.0000000    0.0000000    0.0000000
C       -1.4095822318    -0.0107224914    -1.4085145971  0.00    0.0000000    0.0000000    0.0000000
H       -0.8088395752     0.6525542365    -2.0153986189  0.00    0.0000000    0.0000000    0.0000000
H       -1.8795910995    -0.8510109627    -1.8997769711  0.00    0.0000000    0.0000000    0.0000000
H       -1.8716537783     1.5791682396     0.0675117228  0.00    0.0000000    0.0000000    0.0000000
C       -3.2502979047    -0.0428356918     0.3214985687  0.00    0.0000000    0.0000000    0.0000000
N       -4.2239502610    -0.4902098960     0.7255357657  0.00    0.0000000    0.0000000    0.0000000
16
E =    93.000000000000
C        2.6272437249    -0.0049774063     0.1217282384  0.00    0.0000000    0.0000000    0.0000000
O        1.6312127923     0.6886973103     0.6797662446  0.00    0.0000000    0.0000000    0.0000000
O        2.4327523541    -0.9331004829    -0.6242355314  0.00    0.0000000    0.0000000    0.0000000
C        3.9751083944     0.5129850606     0.5221843693  0.00    0.0000000    0.0000000    0.0000000
H        4.1033215583     1.5161086430     0.1155949915  0.00    0.0000000    0.0000000    0.0000000
H        4.0353664194     0.5865999138     1.6065155984  0.00    0.0000000    0.0000000    0.0000000
H        4.7511539572    -0.1414940088     0.1408377036  0.00    0.0000000    0.0000000    0.0000000
O       -0.8828620333    -0.2986314576    -0.1071025648  0.00    0.0000000    0.0000000    0.0000000
H        0.7776442183     0.3096446741     0.3898877855  0.00    0.0000000    0.0000000    0.0000000
C       -2.0226146655     0.5377480821    -0.1953786996  0.00    0.0000000    0.0000000    0.0000000
C       -1.4009547666    -0.0256055176    -1.4026461780  0.00    0.0000000    0.0000000    0.0000000
H       -0.7955156844     0.6310467958    -2.0121101739  0.00    0.0000000    0.0000000    0.0000000
H       -1.8694797339    -0.8696266022    -1.8889111601  0.00    0.0000000    0.0000000    0.0000000
H       -1.8690975583     1.5786380074     0.0559409218  0.00    0.0000000    0.0000000    0.0000000
C       -3.2517613406    -0.0388350816     0.3170460035  0.00    0.0000000    0.0000000    0.0000000
N       -4.2283427755    -0.4810299044     0.7197710555  0.00    0.0000000    0.0000000    0.0000000
16
E =    94.000000000000
C        2.6251101093    -0.0020375223     0.1192789753  0.00    0.0000000    0.0000000    0.0000000
O        1.6319311692     0.6841431152     0.6912583734  0.00    0.0000000    0.0000000    0.0000000
O        2.4267755406    -0.9215406021    -0.6361912167  0.00    0.0000000    0.0000000    0.0000000
C        3.9749893492     0.5123931486     0.5175389089  0.00    0.0000000    0.0000000    0.0000000
H        4.1003625230     1.5198069272     0.1207568164  0.00    0.0000000    0.0000000    0.0000000
H        4.0413668643     0.5746842198     1.6022399193  0.00    0.0000000    0.0000000    0.0000000
H        4.7492095437    -0.1375760609     0.1248870867  0.00    0.0000000    0.0000000    0.0000000
O       -0.8820302772    -0.3021862271    -0.0953076482  0.00    0.0000000    0.0000000    0.0000000
H        0.7770369923     0.3073095848     0.4023629688  0.00    0.0000000    0.0000000    0.0000000
C       -2.0199301937     0.5351216455    -0.1977157639  0.00    0.0000000    0.0000000    0.0000000
C       -1.3918342096    -0.0395960536    -1.3963096566  0.00    0.0000000    0.0000000    0.0000000
H       -0.7816298445     0.6108112070    -2.0077224599  0.00    0.0000000    0.0000000    0.0000000
H       -1.8587457884    -0.8870535047    -1.8781137134  0.00    0.0000000    0.0000000    0.0000000
H       -1.8663124285     1.5779106165     0.0455316499  0.00    0.0000000    0.0000000    0.0000000
C       -3.2529501793    -0.0352311667     0.3124201932  0.00    0.0000000    0.0000000    0.0000000
N       -4.2324653581    -0.4725864821     0.7132910573  0.00    0.0000000    0.0000000    0.0000000
16
E =    95.000000000000
C        2.6227675228     0.0008927589     0.1169077305  0.00    0.0000000    0.0000000    0.0000000
O        1.6327226823     0.6795863820     0.7031127870  0.00    0.0000000    0.0000000    0.0000000
O        2.4202498821    -0.9097534899    -0.6482425815  0.00    0.0000000    0.0000000    0.0000000
C        3.9747822472     0.5116321262     0.5126654351  0.00    0.0000000    0.0000000    0.0000000
H        4.0977199822     1.5228052982     0.1248788123  0.00    0.0000000    0.0000000    0.0000000
H        4.0472789597     0.5635463712     1.5974426027  0.00    0.0000000    0.0000000    0.0000000
H        4.7469086338    -0.1342128641     0.1093167785  0.00    0.0000000    0.0000000    0.0000000
O       -0.8811077885    -0.3054955192    -0.0834160404  0.00    0.0000000    0.0000000    0.0000000
H        0.7764004910     0.3052546704     0.4150407927  0.00    0.0000000    0.0000000    0.0000000
C       -2.0171248405     0.5324743136    -0.2001990848  0.00    0.0000000    0.0000000    0.0000000
C       -1.3825666225    -0.0537711431    -1.3897980679  0.00    0.0000000    0.0000000    0.0000000
H       -0.7676191421     0.5902749119    -2.0032074162  0.00    0.0000000    0.0000000    0.0000000
H       -1.8477774927    -0.9048000414    -1.8669252275  0.00    0.0000000    0.0000000    0.0000000
H       -1.8634562471     1.5771637136     0.0347082219  0.00    0.0000000    0.0000000    0.0000000
C       -3.2539231730    -0.0316863207     0.3076602176  0.00    0.0000000    0.0000000    0.0000000
N       -4.2363279335    -0.4642398562     0.7066779548  0.00    0.0000000    0.0000000    0.0000000
16
E =    96.000000000000
C        2.6203721573     0.0037632409     0.1144015962  0.00    0.0000000    0.0000000    0.0000000
O        1.6336824469     0.6754266133     0.7138544033  0.00    0.0000000    0.0000000    0.0000000
O        2.4134797951    -0.8986771226    -0.6590203926  0.00    0.0000000    0.0000000    0.0000000
C        3.9746083648     0.5108537674     0.5072348015  0.00    0.0000000    0.0000000    0.0000000
H        4.0946463321     1.5263955300     0.1298764840  0.00    0.0000000    0.0000000    0.0000000
H        4.0537967354     0.5508209588     1.5921570071  0.00    0.0000000    0.0000000    0.0000000
H        4.7445280288    -0.1301660901     0.0919923624  0.00    0.0000000    0.0000000    0.0000000
O       -0.8802221224    -0.3086375052    -0.0713051380  0.00    0.0000000    0.0000000    0.0000000
H        0.7758329951     0.3032245388     0.4275245675  0.00    0.0000000    0.0000000    0.0000000
C       -2.0142805587     0.5299461369    -0.2020619703  0.00    0.0000000    0.0000000    0.0000000
C       -1.3731058719    -0.0668869319    -1.3828451671  0.00    0.0000000    0.0000000    0.0000000
H       -0.7532819512     0.5712073025    -1.9975966888  0.00    0.0000000    0.0000000    0.0000000
H       -1.8365353650    -0.9211284877    -1.8559445418  0.00    0.0000000    0.0000000    0.0000000
H       -1.8605863410     1.5762979444     0.0252711137  0.00    0.0000000    0.0000000    0.0000000
C       -3.2549378752    -0.0284496996     0.3027813069  0.00    0.0000000    0.0000000    0.0000000
N       -4.2402638952    -0.4565844988     0.6993643637  0.00    0.0000000    0.0000000    0.0000000
16
E =    97.000000000000
C        2.6181109527     0.0066429915     0.1120249761  0.00    0.0000000    0.0000000    0.0000000
O        1.6347267963     0.6703358271     0.7262545264  0.00    0.0000000    0.0000000    0.0000000
O        2.4070121116    -0.8865827984    -0.6715071568  0.00    0.0000000    0.0000000    0.0000000
C        3.9744525652     0.5103093409     0.5020090909  0.00    0.0000000    0.0000000    0.0000000
H        4.0926534289     1.5284751288     0.1318795484  0.00    0.0000000    0.0000000    0.0000000
H        4.0594619081     0.5419975851     1.5864440814  0.00    0.0000000    0.0000000    0.0000000
H        4.7420617985    -0.1271744115     0.0776644768  0.00    0.0000000    0.0000000    0.0000000
O       -0.8795623042    -0.3116571869    -0.0589381355  0.00    0.0000000    0.0000000    0.0000000
H        0.7754242563     0.3008912635     0.4405062717  0.00    0.0000000    0.0000000    0.0000000
C       -2.0115296606     0.5272645991    -0.2046221306  0.00    0.0000000    0.0000000    0.0000000
C       -1.3638005049    -0.0814399524    -1.3757515517  0.00    0.0000000    0.0000000    0.0000000
H       -0.7390995790     0.5499641917    -1.9924617938  0.00    0.0000000    0.0000000    0.0000000
H       -1.8254921478    -0.9393881872    -1.8438001724  0.00    0.0000000    0.0000000    0.0000000
H       -1.8577404072     1.5754723738     0.0139521746  0.00    0.0000000    0.0000000    0.0000000
C       -3.2560217643    -0.0248259253     0.2977070136  0.00    0.0000000    0.0000000    0.0000000
N       -4.2442363263    -0.4481264658     0.6922545722  0.00    0.0000000    0.0000000    0.0000000
16
E =    98.000000000000
C        2.6160172729     0.0094872927     0.1094897576  0.00    0.0000000    0.0000000    0.0000000
O        1.6360130328     0.6651945767     0.7368023472  0.00    0.0000000    0.0000000    0.0000000
O        2.4007651660    -0.8750352871    -0.6822448308  0.00    0.0000000    0.0000000    0.0000000
C        3.9743861203     0.5098931864     0.4966095862  0.00    0.0000000    0.0000000    0.0000000
H        4.0898120224     1.5320907280     0.1364843677  0.00    0.0000000    0.0000000    0.0000000
H        4.0659323592     0.5301415581     1.5809228956  0.00    0.0000000    0.0000000    0.0000000
H        4.7398128282    -0.1226801517     0.0608990989  0.00    0.0000000    0.0000000    0.0000000
O       -0.8791650509    -0.3145785173    -0.0466715640  0.00    0.0000000    0.0000000    0.0000000
H        0.7752346307     0.2980285232     0.4525763652  0.00    0.0000000    0.0000000    0.0000000
C       -2.0088705558     0.5247134848    -0.2065680637  0.00    0.0000000    0.0000000    0.0000000
C       -1.3547405659    -0.0948151106    -1.3683444602  0.00    0.0000000    0.0000000    0.0000000
H       -0.7250935384     0.5303318667    -1.9863687845  0.00    0.0000000    0.0000000    0.0000000
H       -1.8147954301    -0.9559811521    -1.8320333893  0.00    0.0000000    0.0000000    0.0000000
H       -1.8548626696     1.5744696862     0.0041147322  0.00    0.0000000    0.0000000    0.0000000
C       -3.2571785597    -0.0214631729     0.2926743348  0.00    0.0000000    0.0000000    0.0000000
N       -4.2482988262    -0.4402615807     0.6847228305  0.00    0.0000000    0.0000000    0.0000000
16
E =    99.000000000000
C        2.6138902727     0.0122810252     0.1068725709  0.00    0.0000000    0.0000000    0.0000000
O        1.6371978414     0.6602775207     0.7474496943  0.00    0.0000000    0.0000000    0.0000000
O        2.3945203082    -0.8637513252    -0.6933152772  0.00    0.0000000    0.0000000    0.0000000
C        3.9742109575     0.5096326514     0.4911069334  0.00    0.0000000    0.0000000    0.0000000
H        4.0867500382     1.5356807294     0.1408764986  0.00    0.0000000    0.0000000    0.0000000
H        4.0722291260     0.5187244124     1.5750996943  0.00    0.0000000    0.0000000    0.0000000
H        4.7375375728    -0.1178490225     0.0442635306  0.00    0.0000000    0.0000000    0.0000000
O       -0.8787521031    -0.3177242787    -0.0340979237  0.00    0.0000000    0.0000000    0.0000000
H        0.7750013179     0.2952577639     0.4646581672  0.00    0.0000000    0.0000000    0.0000000
C       -2.0060530687     0.5220929666    -0.2082607144  0.00    0.0000000    0.0000000    0.0000000
C       -1.3454029752    -0.1081395178    -1.3606365326  0.00    0.0000000    0.0000000    0.0000000
H       -0.7106111442     0.5107608439    -1.9797374105  0.00    0.0000000    0.0000000    0.0000000
H       -1.8038938625    -0.9723699457    -1.8201583699  0.00    0.0000000    0.0000000    0.0000000
H       -1.8516752418     1.5733165080    -0.0052649643  0.00    0.0000000    0.0000000    0.0000000
C       -3.2583745249    -0.0180561543     0.2875356997  0.00    0.0000000    0.0000000    0.0000000
N       -4.2525221919    -0.4322763011     0.6768285872  0.00    0.0000000    0.0000000    0.0000000
16
E =   100.000000000000
C        2.6115113279     0.0150955881     0.1041477983  0.00    0.0000000    0.0000000    0.0000000
O        1.6383469808     0.6554552834     0.7575824753  0.00    0.0000000    0.0000000    0.0000000
O        2.3877914579    -0.8525936118    -0.7038895941  0.00    0.0000000    0.0000000    0.0000000
C        3.9738274178     0.5094031095     0.4852545432  0.00    0.0000000    0.0000000    0.0000000
H        4.0836944632     1.5390083312     0.1448065734  0.00    0.0000000    0.0000000    0.0000000
H        4.0783075448     0.5075870340     1.5686712722  0.00    0.0000000    0.0000000    0.0000000
H        4.7348805627    -0.1129798233     0.0275902927  0.00    0.0000000    0.0000000    0.0000000
O       -0.8782844606    -0.3210590940    -0.0212856222  0.00    0.0000000    0.0000000    0.0000000
H        0.7747054466     0.2923455631     0.4766425258  0.00    0.0000000    0.0000000    0.0000000
C       -2.0028748335     0.5193906839    -0.2094934488  0.00    0.0000000    0.0000000    0.0000000
C       -1.3357026527    -0.1209870580    -1.3524874713  0.00    0.0000000    0.0000000    0.0000000
H       -0.6955851347     0.4918667811    -1.9721235222  0.00    0.0000000    0.0000000    0.0000000
H       -1.7927141765    -0.9879301592    -1.8083267405  0.00    0.0000000    0.0000000    0.0000000
H       -1.8479306814     1.5718760269    -0.0136571357  0.00    0.0000000    0.0000000    0.0000000
C       -3.2593760442    -0.0147585975     0.2822715448  0.00    0.0000000    0.0000000    0.0000000
N       -4.2566588355    -0.4244100215     0.6683578085  0.00    0.0000000    0.0000000    0.0000000
16
E =   101.000000000000
C        2.6089110348     0.0179132574     0.1014590756  0.00    0.0000000    0.0000000    0.0000000
O        1.6394620041     0.6505233488     0.7678255532  0.00    0.0000000    0.0000000    0.0000000
O        2.3806554338    -0.8413693279    -0.7143207184  0.00    0.0000000    0.0000000    0.0000000
C        3.9732594288     0.5092557677     0.4791418858  0.00    0.0000000    0.0000000    0.0000000
H        4.0805790783     1.5421250932     0.1479539765  0.00    0.0000000    0.0000000    0.0000000
H        4.0842580919     0.4971077005     1.5618125481  0.00    0.0000000    0.0000000    0.0000000
H        4.7319291834    -0.1081863305     0.0109875525  0.00    0.0000000    0.0000000    0.0000000
O       -0.8777419386    -0.3244833523    -0.0084830588  0.00    0.0000000    0.0000000    0.0000000
H        0.7743622336     0.2893817315     0.4887401784  0.00    0.0000000    0.0000000    0.0000000
C       -1.9994442989     0.5166180848    -0.2106342550  0.00    0.0000000    0.0000000    0.0000000
C       -1.3258509122    -0.1337555215    -1.3441951341  0.00    0.0000000    0.0000000    0.0000000
H       -0.6803626439     0.4730750881    -1.9641857540  0.00    0.0000000    0.0000000    0.0000000
H       -1.7814650374    -1.0033112072    -1.7964480345  0.00    0.0000000    0.0000000    0.0000000
H       -1.8437873584     1.5702756081    -0.0218242357  0.00    0.0000000    0.0000000    0.0000000
C       -3.2601386848    -0.0114717187     0.2769212025  0.00    0.0000000    0.0000000    0.0000000
N       -4.2605897308    -0.4164955856     0.6597042548  0.00    0.0000000    0.0000000    0.0000000
16
E =   102.000000000000
C        2.6060427641     0.0207030199     0.0987716201  0.00    0.0000000    0.0000000    0.0000000
O        1.6405195752     0.6457241560     0.7777724670  0.00    0.0000000    0.0000000    0.0000000
O        2.3730325611    -0.8304063674    -0.7241558953  0.00    0.0000000    0.0000000    0.0000000
C        3.9724890994     0.5091809520     0.4726286233  0.00    0.0000000    0.0000000    0.0000000
H        4.0772127280     1.5452716635     0.1507999678  0.00    0.0000000    0.0000000    0.0000000
H        4.0902468936     0.4866088517     1.5544151808  0.00    0.0000000    0.0000000    0.0000000
H        4.7286190787    -0.1032254000    -0.0061591715  0.00    0.0000000    0.0000000    0.0000000
O       -0.8770975577    -0.3280409912     0.0043037268  0.00    0.0000000    0.0000000    0.0000000
H        0.7739327660     0.2863613088     0.5008734480  0.00    0.0000000    0.0000000    0.0000000
C       -1.9957211507     0.5138267760    -0.2114536677  0.00    0.0000000    0.0000000    0.0000000
C       -1.3157579403    -0.1459962571    -1.3357388506  0.00    0.0000000    0.0000000    0.0000000
H       -0.6647790145     0.4550322222    -1.9556581763  0.00    0.0000000    0.0000000    0.0000000
H       -1.7700688440    -1.0178645621    -1.7848385086  0.00    0.0000000    0.0000000    0.0000000
H       -1.8391724665     1.5684902718    -0.0291452194  0.00    0.0000000    0.0000000    0.0000000
C       -3.2606541251    -0.0083067287     0.2715134959  0.00    0.0000000    0.0000000    0.0000000
N       -4.2643048633    -0.4087610009     0.6507148082  0.00    0.0000000    0.0000000    0.0000000
16
E =   103.000000000000
C        2.6029412717     0.0234852668     0.0961724728  0.00    0.0000000    0.0000000    0.0000000
O        1.6415392458     0.6408128288     0.7880169685  0.00    0.0000000    0.0000000    0.0000000
O        2.3649249145    -0.8193502250    -0.7339126647  0.00    0.0000000    0.0000000    0.0000000
C        3.9715171121     0.5091853722     0.4658340496  0.00    0.0000000    0.0000000    0.0000000
H        4.0738008413     1.5481191943     0.1526072931  0.00    0.0000000    0.0000000    0.0000000
H        4.0960751780     0.4770737612     1.5465575449  0.00    0.0000000    0.0000000    0.0000000
H        4.7249277372    -0.0984393911    -0.0231122251  0.00    0.0000000    0.0000000    0.0000000
O       -0.8763627245    -0.3316838254     0.0170053675  0.00    0.0000000    0.0000000    0.0000000
H        0.7734428438     0.2833469594     0.5132423663  0.00    0.0000000    0.0000000    0.0000000
C       -1.9917218721     0.5109711323    -0.2122617912  0.00    0.0000000    0.0000000    0.0000000
C       -1.3055454763    -0.1582223629    -1.3272314472  0.00    0.0000000    0.0000000    0.0000000
H       -0.6490123516     0.4369705445    -1.9469288052  0.00    0.0000000    0.0000000    0.0000000
H       -1.7586455713    -1.0323229457    -1.7732085093  0.00    0.0000000    0.0000000    0.0000000
H       -1.8341560098     1.5665719568    -0.0363730193  0.00    0.0000000    0.0000000    0.0000000
C       -3.2608881527    -0.0051334414     0.2660391102  0.00    0.0000000    0.0000000    0.0000000
N       -4.2677313348    -0.4009650391     0.6416165640  0.00    0.0000000    0.0000000    0.0000000
16
E =   104.000000000000
C        2.5997502075     0.0262643798     0.0937503726  0.00    0.0000000    0.0000000    0.0000000
O        1.6427422031     0.6354502425     0.7984888710  0.00    0.0000000    0.0000000    0.0000000
O        2.3565489795    -0.8079540065    -0.7434047284  0.00    0.0000000    0.0000000    0.0000000
C        3.9704634867     0.5093265736     0.4589252170  0.00    0.0000000    0.0000000    0.0000000
H        4.0702925745     1.5509928412     0.1541156229  0.00    0.0000000    0.0000000    0.0000000
H        4.1020158177     0.4678754858     1.5384540445  0.00    0.0000000    0.0000000    0.0000000
H        4.7209860699    -0.0934950809    -0.0401948956  0.00    0.0000000    0.0000000    0.0000000
O       -0.8756161239    -0.3352270910     0.0293249711  0.00    0.0000000    0.0000000    0.0000000
H        0.7731101601     0.2801151737     0.5257069029  0.00    0.0000000    0.0000000    0.0000000
C       -1.9876309722     0.5080344691    -0.2132862709  0.00    0.0000000    0.0000000    0.0000000
C       -1.2956603884    -0.1706231985    -1.3188554674  0.00    0.0000000    0.0000000    0.0000000
H       -0.6337628047     0.4186162003    -1.9384785765  0.00    0.0000000    0.0000000    0.0000000
H       -1.7477097446    -1.0470058330    -1.7614191781  0.00    0.0000000    0.0000000    0.0000000
H       -1.8289473683     1.5645432010    -0.0440055743  0.00    0.0000000    0.0000000    0.0000000
C       -3.2608739934    -0.0019779139     0.2606200787  0.00    0.0000000    0.0000000    0.0000000
N       -4.2708739930    -0.3930125773     0.6326689082  0.00    0.0000000    0.0000000    0.0000000
16
E =   105.000000000000
C        2.5962474020     0.0290463754     0.0912428399  0.00    0.0000000    0.0000000    0.0000000
O        1.6437310272     0.6304661912     0.8087708382  0.00    0.0000000    0.0000000    0.0000000
O        2.3476852702    -0.7967797687    -0.7528129567  0.00    0.0000000    0.0000000    0.0000000
C        3.9691616483     0.5093296535     0.4518788844  0.00    0.0000000    0.0000000    0.0000000
H        4.0667358644     1.5535991182     0.1551243334  0.00    0.0000000    0.0000000    0.0000000
H        4.1075777175     0.4589381322     1.5302453282  0.00    0.0000000    0.0000000    0.0000000
H        4.7167823220    -0.0889868556    -0.0570939421  0.00    0.0000000    0.0000000    0.0000000
O       -0.8746921386    -0.3389336106     0.0418252999  0.00    0.0000000    0.0000000    0.0000000
H        0.7725366901     0.2770948249     0.5382149782  0.00    0.0000000    0.0000000    0.0000000
C       -1.9832288068     0.5051115125    -0.2140505318  0.00    0.0000000    0.0000000    0.0000000
C       -1.2853149981    -0.1826929799    -1.3102794453  0.00    0.0000000    0.0000000    0.0000000
H       -0.6177944000     0.4006676634    -1.9294770050  0.00    0.0000000    0.0000000    0.0000000
H       -1.7363905737    -1.0611080058    -1.7498005473  0.00    0.0000000    0.0000000    0.0000000
H       -1.8233227797     1.5624205372    -0.0510108717  0.00    0.0000000    0.0000000    0.0000000
C       -3.2606618490     0.0011484175     0.2550921550  0.00    0.0000000    0.0000000    0.0000000
N       -4.2738110554    -0.3852546949     0.6234805246  0.00    0.0000000    0.0000000    0.0000000
16
E =   106.000000000000
C        2.5921940774     0.0318877810     0.0886647125  0.00    0.0000000    0.0000000    0.0000000
O        1.6445752053     0.6259763463     0.8185675794  0.00    0.0000000    0.0000000    0.0000000
O        2.3377182261    -0.7853100459    -0.7620751748  0.00    0.0000000    0.0000000    0.0000000
C        3.9675046349     0.5087436483     0.4448628607  0.00    0.0000000    0.0000000    0.0000000
H        4.0637758192     1.5550741029     0.1550767332  0.00    0.0000000    0.0000000    0.0000000
H        4.1121988115     0.4506186752     1.5219457251  0.00    0.0000000    0.0000000    0.0000000
H        4.7119456191    -0.0859501395    -0.0728459929  0.00    0.0000000    0.0000000    0.0000000
O       -0.8735149375    -0.3427577430     0.0545620980  0.00    0.0000000    0.0000000    0.0000000
H        0.7717326801     0.2746822618     0.5504327043  0.00    0.0000000    0.0000000    0.0000000
C       -1.9783251677     0.5021180325    -0.2145750044  0.00    0.0000000    0.0000000    0.0000000
C       -1.2743942695    -0.1945438068    -1.3013508945  0.00    0.0000000    0.0000000    0.0000000
H       -0.6009821085     0.3829460353    -1.9196733284  0.00    0.0000000    0.0000000    0.0000000
H       -1.7245645476    -1.0747757770    -1.7381814427  0.00    0.0000000    0.0000000    0.0000000
H       -1.8171024884     1.5601172905    -0.0574501169  0.00    0.0000000    0.0000000    0.0000000
C       -3.2599638474     0.0041033539     0.2494235946  0.00    0.0000000    0.0000000    0.0000000
N       -4.2762283500    -0.3777261148     0.6139791554  0.00    0.0000000    0.0000000    0.0000000
16
E =   107.000000000000
C        2.5877732438     0.0348762901     0.0860849330  0.00    0.0000000    0.0000000    0.0000000
O        1.6453611874     0.6217939819     0.8283258933  0.00    0.0000000    0.0000000    0.0000000
O        2.3269987353    -0.7731768998    -0.7715931132  0.00    0.0000000    0.0000000    0.0000000
C        3.9656600003     0.5075153099     0.4380569526  0.00    0.0000000    0.0000000    0.0000000
H        4.0616786877     1.5554080904     0.1539577448  0.00    0.0000000    0.0000000    0.0000000
H        4.1160442530     0.4428968078     1.5139310533  0.00    0.0000000    0.0000000    0.0000000
H        4.7066567481    -0.0847244707    -0.0872711485  0.00    0.0000000    0.0000000    0.0000000
O       -0.8721673581    -0.3466562012     0.0674019200  0.00    0.0000000    0.0000000    0.0000000
H        0.7707739620     0.2729427936     0.5624538229  0.00    0.0000000    0.0000000    0.0000000
C       -1.9730938126     0.4989920995    -0.2151729827  0.00    0.0000000    0.0000000    0.0000000
C       -1.2632309101    -0.2067111435    -1.2922391167  0.00    0.0000000    0.0000000    0.0000000
H       -0.5838264870     0.3646979465    -1.9096683321  0.00    0.0000000    0.0000000    0.0000000
H       -1.7126079007    -1.0887404470    -1.7262428666  0.00    0.0000000    0.0000000    0.0000000
H       -1.8104971606     1.5576595231    -0.0640621824  0.00    0.0000000    0.0000000    0.0000000
C       -3.2589094903     0.0070157620     0.2436893109  0.00    0.0000000    0.0000000    0.0000000
N       -4.2782573344    -0.3701841943     0.6044298328  0.00    0.0000000    0.0000000    0.0000000
16
E =   108.000000000000
C        2.5834535177     0.0379685623     0.0834915303  0.00    0.0000000    0.0000000    0.0000000
O        1.6462771886     0.6174922783     0.8378767148  0.00    0.0000000    0.0000000    0.0000000
O        2.3166098845    -0.7609601083    -0.7808197216  0.00    0.0000000    0.0000000    0.0000000
C        3.9639127270     0.5063029486     0.4310553393  0.00    0.0000000    0.0000000    0.0000000
H        4.0598330760     1.5558107088     0.1527675519  0.00    0.0000000    0.0000000    0.0000000
H        4.1201000743     0.4348803116     1.5056802937  0.00    0.0000000    0.0000000    0.0000000
H        4.7012019479    -0.0835796438    -0.1021595155  0.00    0.0000000    0.0000000    0.0000000
O       -0.8709521444    -0.3506148876     0.0802650384  0.00    0.0000000    0.0000000    0.0000000
H        0.7699299805     0.2710326991     0.5744948261  0.00    0.0000000    0.0000000    0.0000000
C       -1.9678874660     0.4957905541    -0.2155041088  0.00    0.0000000    0.0000000    0.0000000
C       -1.2523683776    -0.2188146570    -1.2829260419  0.00    0.0000000    0.0000000    0.0000000
H       -0.5671121673     0.3465791148    -1.8994142354  0.00    0.0000000    0.0000000    0.0000000
H       -1.7009420593    -1.1026446600    -1.7140666714  0.00    0.0000000    0.0000000    0.0000000
H       -1.8037334868     1.5550455135    -0.0702980784  0.00    0.0000000    0.0000000    0.0000000
C       -3.2579137021     0.0099138916     0.2379860784  0.00    0.0000000    0.0000000    0.0000000
N       -4.2804901454    -0.3625810790     0.5945014912  0.00    0.0000000    0.0000000    0.0000000
16
E =   109.000000000000
C        2.5795808715     0.0410162377     0.0809718722  0.00    0.0000000    0.0000000    0.0000000
O        1.6475835863     0.6126181636     0.8476700229  0.00    0.0000000    0.0000000    0.0000000
O        2.3069354460    -0.7488324316    -0.7898469006  0.00    0.0000000    0.0000000    0.0000000
C        3.9624617998     0.5056324811     0.4237033207  0.00    0.0000000    0.0000000    0.0000000
H        4.0577548278     1.5568431279     0.1516419426  0.00    0.0000000    0.0000000    0.0000000
H        4.1249532528     0.4269388733     1.4968779486  0.00    0.0000000    0.0000000    0.0000000
H        4.6959265786    -0.0813447481    -0.1179850832  0.00    0.0000000    0.0000000    0.0000000
O       -0.8700830266    -0.3544722931     0.0930907821  0.00    0.0000000    0.0000000    0.0000000
H        0.7695185632     0.2685359602     0.5867427305  0.00    0.0000000    0.0000000    0.0000000
C       -1.9629873419     0.4925527936    -0.2157550027  0.00    0.0000000    0.0000000    0.0000000
C       -1.2421291167    -0.2309842107    -1.2735190790  0.00    0.0000000    0.0000000    0.0000000
H       -0.5512653118     0.3283914578    -1.8891978465  0.00    0.0000000    0.0000000    0.0000000
H       -1.6898979590    -1.1167514938    -1.7015230330  0.00    0.0000000    0.0000000    0.0000000
H       -1.7971780699     1.5523576366    -0.0765538144  0.00    0.0000000    0.0000000    0.0000000
C       -3.2572337188     0.0128771790     0.2322779307  0.00    0.0000000    0.0000000    0.0000000
N       -4.2831217812    -0.3547947337     0.5842684961  0.00    0.0000000    0.0000000    0.0000000
16
E =   110.000000000000
C        2.5758889854     0.0440554063     0.0785764095  0.00    0.0000000    0.0000000    0.0000000
O        1.6492263369     0.6073642555     0.8575653937  0.00    0.0000000    0.0000000    0.0000000
O        2.2971432158    -0.7361731385    -0.7989423646  0.00    0.0000000    0.0000000    0.0000000
C        3.9611607366     0.5049754241     0.4165807806  0.00    0.0000000    0.0000000    0.0000000
H        4.0558213973     1.5578330661     0.1507578397  0.00    0.0000000    0.0000000    0.0000000
H        4.1299582877     0.4191240808     1.4881366110  0.00    0.0000000    0.0000000    0.0000000
H        4.6908175307    -0.0788628917    -0.1334494209  0.00    0.0000000    0.0000000    0.0000000
O       -0.8694881570    -0.3581758730     0.1057116080  0.00    0.0000000    0.0000000    0.0000000
H        0.7694727779     0.2658753277     0.5988408534  0.00    0.0000000    0.0000000    0.0000000
C       -1.9582161791     0.4892167520    -0.2163821911  0.00    0.0000000    0.0000000    0.0000000
C       -1.2322669896    -0.2436094080    -1.2641281368  0.00    0.0000000    0.0000000    0.0000000
H       -0.5356716643     0.3093457411    -1.8790960435  0.00    0.0000000    0.0000000    0.0000000
H       -1.6794891999    -1.1313098662    -1.6886506404  0.00    0.0000000    0.0000000    0.0000000
H       -1.7907080881     1.5495711431    -0.0835539921  0.00    0.0000000    0.0000000    0.0000000
C       -3.2565065997     0.0158722754     0.2265327258  0.00    0.0000000    0.0000000    0.0000000
N       -4.2855693006    -0.3468247106     0.5742970736  0.00    0.0000000    0.0000000    0.0000000
16
E =   111.000000000000
C        2.5720423174     0.0471488489     0.0761048684  0.00    0.0000000    0.0000000    0.0000000
O        1.6506950988     0.6023754775     0.8672327048  0.00    0.0000000    0.0000000    0.0000000
O        2.2871725282    -0.7235047375    -0.8080839733  0.00    0.0000000    0.0000000    0.0000000
C        3.9597129360     0.5041245197     0.4096290647  0.00    0.0000000    0.0000000    0.0000000
H        4.0539183168     1.5586838463     0.1502200229  0.00    0.0000000    0.0000000    0.0000000
H        4.1345991956     0.4109201357     1.4796332711  0.00    0.0000000    0.0000000    0.0000000
H        4.6856350014    -0.0766435316    -0.1486814214  0.00    0.0000000    0.0000000    0.0000000
O       -0.8688569729    -0.3620503865     0.1183692808  0.00    0.0000000    0.0000000    0.0000000
H        0.7692737296     0.2633055748     0.6108200688  0.00    0.0000000    0.0000000    0.0000000
C       -1.9532624113     0.4858930493    -0.2169686752  0.00    0.0000000    0.0000000    0.0000000
C       -1.2222203289    -0.2561635240    -1.2546909186  0.00    0.0000000    0.0000000    0.0000000
H       -0.5196396104     0.2902620123    -1.8687314100  0.00    0.0000000    0.0000000    0.0000000
H       -1.6690516282    -1.1456373611    -1.6759230100  0.00    0.0000000    0.0000000    0.0000000
H       -1.7839339286     1.5467152718    -0.0903569296  0.00    0.0000000    0.0000000    0.0000000
C       -3.2556535038     0.0189015266     0.2207514100  0.00    0.0000000    0.0000000    0.0000000
N       -4.2878351812    -0.3389123438     0.5643990139  0.00    0.0000000    0.0000000    0.0000000
16
E =   112.000000000000
C        2.5679631473     0.0502396182     0.0736078516  0.00    0.0000000    0.0000000    0.0000000
O        1.6520898633     0.5975557975     0.8764164914  0.00    0.0000000    0.0000000    0.0000000
O        2.2768222596    -0.7109061524    -0.8167697987  0.00    0.0000000    0.0000000    0.0000000
C        3.9580584745     0.5031052950     0.4026206358  0.00    0.0000000    0.0000000    0.0000000
H        4.0520138615     1.5593312101     0.1499173487  0.00    0.0000000    0.0000000    0.0000000
H        4.1389477112     0.4023214767     1.4709102346  0.00    0.0000000    0.0000000    0.0000000
H        4.6801122585    -0.0744606955    -0.1639592091  0.00    0.0000000    0.0000000    0.0000000
O       -0.8681960598    -0.3659295513     0.1309832217  0.00    0.0000000    0.0000000    0.0000000
H        0.7690066802     0.2608055461     0.6225412652  0.00    0.0000000    0.0000000    0.0000000
C       -1.9481034563     0.4825654715    -0.2173653023  0.00    0.0000000    0.0000000    0.0000000
C       -1.2120386858    -0.2683545807    -1.2451281671  0.00    0.0000000    0.0000000    0.0000000
H       -0.5034086135     0.2716738153    -1.8578741159  0.00    0.0000000    0.0000000    0.0000000
H       -1.6585013768    -1.1594408773    -1.6633567492  0.00    0.0000000    0.0000000    0.0000000
H       -1.7768807089     1.5437752551    -0.0966370596  0.00    0.0000000    0.0000000    0.0000000
C       -3.2545379626     0.0218254871     0.2149386635  0.00    0.0000000    0.0000000    0.0000000
N       -4.2897490623    -0.3312058142     0.5543688667  0.00    0.0000000    0.0000000    0.0000000
16
E =   113.000000000000
C        2.5637571654     0.0533209753     0.0711329703  0.00    0.0000000    0.0000000    0.0000000
O        1.6535078984     0.5926778666     0.8855890009  0.00    0.0000000    0.0000000    0.0000000
O        2.2662229819    -0.6982099171    -0.8253635162  0.00    0.0000000    0.0000000    0.0000000
C        3.9562782759     0.5020213199     0.3955589201  0.00    0.0000000    0.0000000    0.0000000
H        4.0501467885     1.5597821686     0.1492566109  0.00    0.0000000    0.0000000    0.0000000
H        4.1430736604     0.3939673338     1.4620800880  0.00    0.0000000    0.0000000    0.0000000
H        4.6744013340    -0.0725190327    -0.1790285340  0.00    0.0000000    0.0000000    0.0000000
O       -0.8675472063    -0.3697079075     0.1435883465  0.00    0.0000000    0.0000000    0.0000000
H        0.7687135656     0.2584469702     0.6341488253  0.00    0.0000000    0.0000000    0.0000000
C       -1.9428502567     0.4792198407    -0.2178142781  0.00    0.0000000    0.0000000    0.0000000
C       -1.2018154972    -0.2805224739    -1.2354836936  0.00    0.0000000    0.0000000    0.0000000
H       -0.4870808024     0.2530735971    -1.8467896166  0.00    0.0000000    0.0000000    0.0000000
H       -1.6479445501    -1.1731896486    -1.6507101628  0.00    0.0000000    0.0000000    0.0000000
H       -1.7697121982     1.5407768252    -0.1029737735  0.00    0.0000000    0.0000000    0.0000000
C       -3.2532446981     0.0247113909     0.2090600052  0.00    0.0000000    0.0000000    0.0000000
N       -4.2914305845    -0.3235627511     0.5443230952  0.00    0.0000000    0.0000000    0.0000000
16
E =   114.000000000000
C        2.5595983495     0.0564128915     0.0686618300  0.00    0.0000000    0.0000000    0.0000000
O        1.6550584061     0.5875657253     0.8947272998  0.00    0.0000000    0.0000000    0.0000000
O        2.2557688174    -0.6856855014    -0.8335737275  0.00    0.0000000    0.0000000    0.0000000
C        3.9544947226     0.5011491155     0.3882163827  0.00    0.0000000    0.0000000    0.0000000
H        4.0481202048     1.5605212134     0.1486821643  0.00    0.0000000    0.0000000    0.0000000
H        4.1474372252     0.3854090422     1.4528456266  0.00    0.0000000    0.0000000    0.0000000
H        4.6685526361    -0.0700700196    -0.1947424249  0.00    0.0000000    0.0000000    0.0000000
O       -0.8669189698    -0.3733296522     0.1560985624  0.00    0.0000000    0.0000000    0.0000000
H        0.7685522082     0.2558057540     0.6458876417  0.00    0.0000000    0.0000000    0.0000000
C       -1.9376300362     0.4758576719    -0.2181219881  0.00    0.0000000    0.0000000    0.0000000
C       -1.1918211902    -0.2925228995    -1.2257580982  0.00    0.0000000    0.0000000    0.0000000
H       -0.4713640903     0.2348645263    -1.8356669960  0.00    0.0000000    0.0000000    0.0000000
H       -1.6375271485    -1.1868338612    -1.6379232931  0.00    0.0000000    0.0000000    0.0000000
H       -1.7625598879     1.5377120864    -0.1091466544  0.00    0.0000000    0.0000000    0.0000000
C       -3.2519543789     0.0275294235     0.2032190189  0.00    0.0000000    0.0000000    0.0000000
N       -4.2931661445    -0.3159497654     0.5340365378  0.00    0.0000000    0.0000000    0.0000000
16
E =   115.000000000000
C        2.5554302623     0.0594679799     0.0662927903  0.00    0.0000000    0.0000000    0.0000000
O        1.6567793595     0.5822790232     0.9040058543  0.00    0.0000000    0.0000000    0.0000000
O        2.2451111717    -0.6730568930    -0.8416388110  0.00    0.0000000    0.0000000    0.0000000
C        3.9526947781     0.5003339874     0.3807744353  0.00    0.0000000    0.0000000    0.0000000
H        4.0460377301     1.5612099372     0.1478761690  0.00    0.0000000    0.0000000    0.0000000
H        4.1519062861     0.3770986077     1.4433624980  0.00    0.0000000    0.0000000    0.0000000
H        4.6626104631    -0.0674970308    -0.2104958899  0.00    0.0000000    0.0000000    0.0000000
O       -0.8663285262    -0.3768076081     0.1684678508  0.00    0.0000000    0.0000000    0.0000000
H        0.7685448482     0.2531549138     0.6577086072  0.00    0.0000000    0.0000000    0.0000000
C       -1.9324411044     0.4724678211    -0.2185644723  0.00    0.0000000    0.0000000    0.0000000
C       -1.1819657859    -0.3045842438    -1.2160528813  0.00    0.0000000    0.0000000    0.0000000
H       -0.4558426865     0.2165738731    -1.8245648485  0.00    0.0000000    0.0000000    0.0000000
H       -1.6273108115    -1.2005432750    -1.6250175012  0.00    0.0000000    0.0000000    0.0000000
H       -1.7554052835     1.5345983971    -0.1155768683  0.00    0.0000000    0.0000000    0.0000000
C       -3.2505703228     0.0303280150     0.1973225822  0.00    0.0000000    0.0000000    0.0000000
N       -4.2947128010    -0.3083537218     0.5238061836  0.00    0.0000000    0.0000000    0.0000000
16
E =   116.000000000000
C        2.5514115487     0.0625516101     0.0640991968  0.00    0.0000000    0.0000000    0.0000000
O        1.6588236884     0.5763783464     0.9135302107  0.00    0.0000000    0.0000000    0.0000000
O        2.2344693298    -0.6596873402    -0.8496677020  0.00    0.0000000    0.0000000    0.0000000
C        3.9510085794     0.4995491004     0.3734620133  0.00    0.0000000    0.0000000    0.0000000
H        4.0441572584     1.5617898573     0.1468826391  0.00    0.0000000    0.0000000    0.0000000
H        4.1564894047     0.3691090260     1.4338844293  0.00    0.0000000    0.0000000    0.0000000
H        4.6566674078    -0.0649346048    -0.2259369958  0.00    0.0000000    0.0000000    0.0000000
O       -0.8657656130    -0.3799774336     0.1804962412  0.00    0.0000000    0.0000000    0.0000000
H        0.7688107379     0.2503748061     0.6694440016  0.00    0.0000000    0.0000000    0.0000000
C       -1.9273710502     0.4689095873    -0.2194406462  0.00    0.0000000    0.0000000    0.0000000
C       -1.1727082941    -0.3173161235    -1.2064546260  0.00    0.0000000    0.0000000    0.0000000
H       -0.4412797378     0.1972644096    -1.8140724311  0.00    0.0000000    0.0000000    0.0000000
H       -1.6177559351    -1.2152461114    -1.6114281783  0.00    0.0000000    0.0000000    0.0000000
H       -1.7483820404     1.5313494488    -0.1232244688  0.00    0.0000000    0.0000000    0.0000000
C       -3.2491333204     0.0331485530     0.1915293637  0.00    0.0000000    0.0000000    0.0000000
N       -4.2961881440    -0.3004551952     0.5138358039  0.00    0.0000000    0.0000000    0.0000000
16
E =   117.000000000000
C        2.5473810808     0.0656816808     0.0618838321  0.00    0.0000000    0.0000000    0.0000000
O        1.6607764836     0.5705842870     0.9230066624  0.00    0.0000000    0.0000000    0.0000000
O        2.2238948253    -0.6463033802    -0.8578292448  0.00    0.0000000    0.0000000    0.0000000
C        3.9492938457     0.4987021507     0.3663002280  0.00    0.0000000    0.0000000    0.0000000
H        4.0423263216     1.5623930937     0.1462550187  0.00    0.0000000    0.0000000    0.0000000
H        4.1609496338     0.3608514289     1.4246123873  0.00    0.0000000    0.0000000    0.0000000
H        4.6507273802    -0.0624199076    -0.2412936751  0.00    0.0000000    0.0000000    0.0000000
O       -0.8652910161    -0.3832489848     0.1925106500  0.00    0.0000000    0.0000000    0.0000000
H        0.7690297135     0.2474772254     0.6812285141  0.00    0.0000000    0.0000000    0.0000000
C       -1.9222609550     0.4653465314    -0.2203843438  0.00    0.0000000    0.0000000    0.0000000
C       -1.1634527857    -0.3300981182    -1.1968459163  0.00    0.0000000    0.0000000    0.0000000
H       -0.4265559383     0.1778152248    -1.8034777365  0.00    0.0000000    0.0000000    0.0000000
H       -1.6083568847    -1.2298767974    -1.5978651278  0.00    0.0000000    0.0000000    0.0000000
H       -1.7411753375     1.5280275733    -0.1309129714  0.00    0.0000000    0.0000000    0.0000000
C       -3.2476791713     0.0360502822     0.1856861794  0.00    0.0000000    0.0000000    0.0000000
N       -4.2975528839    -0.2925482224     0.5040156256  0.00    0.0000000    0.0000000    0.0000000
16
E =   118.000000000000
C        2.5433392285     0.0688506480     0.0597101762  0.00    0.0000000    0.0000000    0.0000000
O        1.6627811011     0.5647270231     0.9321164312  0.00    0.0000000    0.0000000    0.0000000
O        2.2133378224    -0.6328445371    -0.8656234418  0.00    0.0000000    0.0000000    0.0000000
C        3.9475247511     0.4978951229     0.3591668061  0.00    0.0000000    0.0000000    0.0000000
H        4.0404615666     1.5630434885     0.1460856366  0.00    0.0000000    0.0000000    0.0000000
H        4.1653719252     0.3522016451     1.4151580699  0.00    0.0000000    0.0000000    0.0000000
H        4.6446262852    -0.0595308445    -0.2567944136  0.00    0.0000000    0.0000000    0.0000000
O       -0.8648905381    -0.3866537450     0.2043453475  0.00    0.0000000    0.0000000    0.0000000
H        0.7693326840     0.2443987189     0.6928422431  0.00    0.0000000    0.0000000    0.0000000
C       -1.9170653666     0.4617003508    -0.2212030230  0.00    0.0000000    0.0000000    0.0000000
C       -1.1544663963    -0.3427904412    -1.1872195677  0.00    0.0000000    0.0000000    0.0000000
H       -0.4121181161     0.1584146767    -1.7927572694  0.00    0.0000000    0.0000000    0.0000000
H       -1.5993825733    -1.2443185196    -1.5843018155  0.00    0.0000000    0.0000000    0.0000000
H       -1.7336825949     1.5245251946    -0.1383292521  0.00    0.0000000    0.0000000    0.0000000
C       -3.2460845174     0.0389482209     0.1799147583  0.00    0.0000000    0.0000000    0.0000000
N       -4.2987775240    -0.2845655799     0.4941301559  0.00    0.0000000    0.0000000    0.0000000
16
E =   119.000000000000
C        2.5392558253     0.0720550712     0.0576115169  0.00    0.0000000    0.0000000    0.0000000
O        1.6648305047     0.5587492811     0.9412547701  0.00    0.0000000    0.0000000    0.0000000
O        2.2025713120    -0.6189693912    -0.8734640246  0.00    0.0000000    0.0000000    0.0000000
C        3.9457009647     0.4969654693     0.3522276140  0.00    0.0000000    0.0000000    0.0000000
H        4.0387434063     1.5634413457     0.1458870478  0.00    0.0000000    0.0000000    0.0000000
H        4.1695322972     0.3436990308     1.4058540637  0.00    0.0000000    0.0000000    0.0000000
H        4.6384700571    -0.0568770116    -0.2717948965  0.00    0.0000000    0.0000000    0.0000000
O       -0.8644824936    -0.3900200556     0.2159965726  0.00    0.0000000    0.0000000    0.0000000
H        0.7696489187     0.2414415647     0.7042799501  0.00    0.0000000    0.0000000    0.0000000
C       -1.9117740053     0.4579641183    -0.2222357803  0.00    0.0000000    0.0000000    0.0000000
C       -1.1457021891    -0.3558179339    -1.1776419604  0.00    0.0000000    0.0000000    0.0000000
H       -0.3978395661     0.1383232219    -1.7821795925  0.00    0.0000000    0.0000000    0.0000000
H       -1.5908574870    -1.2590966116    -1.5704697573  0.00    0.0000000    0.0000000    0.0000000
H       -1.7259873582     1.5208930052    -0.1462040530  0.00    0.0000000    0.0000000    0.0000000
C       -3.2443125538     0.0418780461     0.1741579252  0.00    0.0000000    0.0000000    0.0000000
N       -4.2997432418    -0.2764536941     0.4844484925  0.00    0.0000000    0.0000000    0.0000000
16
E =   120.000000000000
C        2.5350823026     0.0752697918     0.0555086589  0.00    0.0000000    0.0000000    0.0000000
O        1.6668757092     0.5526594700     0.9501905782  0.00    0.0000000    0.0000000    0.0000000
O        2.1917362994    -0.6050137729    -0.8810687559  0.00    0.0000000    0.0000000    0.0000000
C        3.9437596133     0.4959792571     0.3453717348  0.00    0.0000000    0.0000000    0.0000000
H        4.0370047731     1.5638077825     0.1460673964  0.00    0.0000000    0.0000000    0.0000000
H        4.1734911626     0.3348414897     1.3965349771  0.00    0.0000000    0.0000000    0.0000000
H        4.6321736015    -0.0541020525    -0.2867893049  0.00    0.0000000    0.0000000    0.0000000
O       -0.8639845542    -0.3931801794     0.2274807826  0.00    0.0000000    0.0000000    0.0000000
H        0.7699527122     0.2384057959     0.7156325991  0.00    0.0000000    0.0000000    0.0000000
C       -1.9064372400     0.4542270327    -0.2233267940  0.00    0.0000000    0.0000000    0.0000000
C       -1.1371273205    -0.3688587387    -1.1680713310  0.00    0.0000000    0.0000000    0.0000000
H       -0.3838670763     0.1181497639    -1.7716190021  0.00    0.0000000    0.0000000    0.0000000
H       -1.5825906326    -1.2739265075    -1.5564281734  0.00    0.0000000    0.0000000    0.0000000
H       -1.7182260860     1.5172087332    -0.1542677953  0.00    0.0000000    0.0000000    0.0000000
C       -3.2423712504     0.0447636206     0.1684727564  0.00    0.0000000    0.0000000    0.0000000
N       -4.3005094801    -0.2684133568     0.4748254385  0.00    0.0000000    0.0000000    0.0000000
16
E =   121.000000000000
C        2.5312909229     0.0784152048     0.0535195118  0.00    0.0000000    0.0000000    0.0000000
O        1.6692117981     0.5459443894     0.9592018731  0.00    0.0000000    0.0000000    0.0000000
O        2.1816488916    -0.5912641194    -0.8883849095  0.00    0.0000000    0.0000000    0.0000000
C        3.9420040746     0.4954862514     0.3384051859  0.00    0.0000000    0.0000000    0.0000000
H        4.0348557727     1.5649014624     0.1472591497  0.00    0.0000000    0.0000000    0.0000000
H        4.1780438059     0.3254134886     1.3868192614  0.00    0.0000000    0.0000000    0.0000000
H        4.6259729005    -0.0498522038    -0.3027200690  0.00    0.0000000    0.0000000    0.0000000
O       -0.8635995151    -0.3957814797     0.2386714435  0.00    0.0000000    0.0000000    0.0000000
H        0.7705713067     0.2347802971     0.7270397769  0.00    0.0000000    0.0000000    0.0000000
C       -1.9014854658     0.4505557070    -0.2245494266  0.00    0.0000000    0.0000000    0.0000000
C       -1.1293427200    -0.3820476338    -1.1585503687  0.00    0.0000000    0.0000000    0.0000000
H       -0.3714740124     0.0978910559    -1.7617910404  0.00    0.0000000    0.0000000    0.0000000
H       -1.5750546449    -1.2891816660    -1.5417682150  0.00    0.0000000    0.0000000    0.0000000
H       -1.7108736161     1.5135743834    -0.1629427392  0.00    0.0000000    0.0000000    0.0000000
C       -3.2406510008     0.0476555225     0.1629423324  0.00    0.0000000    0.0000000    0.0000000
N       -4.3014697481    -0.2604020079     0.4652134101  0.00    0.0000000    0.0000000    0.0000000
16
E =   122.000000000000
C        2.5281080570     0.0815320664     0.0517439399  0.00    0.0000000    0.0000000    0.0000000
O        1.6720471251     0.5384243436     0.9682345058  0.00    0.0000000    0.0000000    0.0000000
O        2.1722917518    -0.5769965128    -0.8956439859  0.00    0.0000000    0.0000000    0.0000000
C        3.9406712030     0.4953270523     0.3319041138  0.00    0.0000000    0.0000000    0.0000000
H        4.0328560896     1.5662166215     0.1493572634  0.00    0.0000000    0.0000000    0.0000000
H        4.1830228205     0.3161113706     1.3771748326  0.00    0.0000000    0.0000000    0.0000000
H        4.6203498912    -0.0445266484    -0.3181882141  0.00    0.0000000    0.0000000    0.0000000
O       -0.8637442192    -0.3979672620     0.2493542148  0.00    0.0000000    0.0000000    0.0000000
H        0.7717359092     0.2306818694     0.7379929772  0.00    0.0000000    0.0000000    0.0000000
C       -1.8970707133     0.4468658464    -0.2265382080  0.00    0.0000000    0.0000000    0.0000000
C       -1.1226014979    -0.3959281003    -1.1492797541  0.00    0.0000000    0.0000000    0.0000000
H       -0.3600017620     0.0761585229    -1.7526531371  0.00    0.0000000    0.0000000    0.0000000
H       -1.5688971249    -1.3053072627    -1.5264569099  0.00    0.0000000    0.0000000    0.0000000
H       -1.7039953269     1.5098677399    -0.1732625291  0.00    0.0000000    0.0000000    0.0000000
C       -3.2392206245     0.0506874879     0.1574594691  0.00    0.0000000    0.0000000    0.0000000
N       -4.3024325215    -0.2522048676     0.4563907077  0.00    0.0000000    0.0000000    0.0000000
16
E =   123.000000000000
C        2.5251465527     0.0847250243     0.0499647829  0.00    0.0000000    0.0000000    0.0000000
O        1.6747254462     0.5309596676     0.9769948436  0.00    0.0000000    0.0000000    0.0000000
O        2.1635756605    -0.5630125991    -0.9028593337  0.00    0.0000000    0.0000000    0.0000000
C        3.9394094856     0.4954817767     0.3258297297  0.00    0.0000000    0.0000000    0.0000000
H        4.0305766172     1.5682321507     0.1534272288  0.00    0.0000000    0.0000000    0.0000000
H        4.1881578868     0.3056811435     1.3678334779  0.00    0.0000000    0.0000000    0.0000000
H        4.6149839956    -0.0379079794    -0.3339805365  0.00    0.0000000    0.0000000    0.0000000
O       -0.8640206998    -0.4004828592     0.2595949977  0.00    0.0000000    0.0000000    0.0000000
H        0.7729497531     0.2261160417     0.7486080258  0.00    0.0000000    0.0000000    0.0000000
C       -1.8927134768     0.4431012014    -0.2285764534  0.00    0.0000000    0.0000000    0.0000000
C       -1.1163541136    -0.4098733208    -1.1403348763  0.00    0.0000000    0.0000000    0.0000000
H       -0.3490526449     0.0542740460    -1.7438747796  0.00    0.0000000    0.0000000    0.0000000
H       -1.5635902980    -1.3212941632    -1.5114605354  0.00    0.0000000    0.0000000    0.0000000
H       -1.6969549965     1.5059991980    -0.1835439016  0.00    0.0000000    0.0000000    0.0000000
C       -3.2378629874     0.0538772800     0.1521787660  0.00    0.0000000    0.0000000    0.0000000
N       -4.3034392908    -0.2437363421     0.4480492576  0.00    0.0000000    0.0000000    0.0000000
16
E =   124.000000000000
C        2.5225103586     0.0879506843     0.0482899794  0.00    0.0000000    0.0000000    0.0000000
O        1.6773140358     0.5233992028     0.9850641932  0.00    0.0000000    0.0000000    0.0000000
O        2.1557814089    -0.5495004236    -0.9094682608  0.00    0.0000000    0.0000000    0.0000000
C        3.9381906785     0.4962564432     0.3202108358  0.00    0.0000000    0.0000000    0.0000000
H        4.0277695208     1.5710991405     0.1600467339  0.00    0.0000000    0.0000000    0.0000000
H        4.1935097789     0.2941133296     1.3583644360  0.00    0.0000000    0.0000000    0.0000000
H        4.6098338599    -0.0289407852    -0.3501777480  0.00    0.0000000    0.0000000    0.0000000
O       -0.8644785726    -0.4034806870     0.2690117535  0.00    0.0000000    0.0000000    0.0000000
H        0.7742950578     0.2209008459     0.7585102556  0.00    0.0000000    0.0000000    0.0000000
C       -1.8884473212     0.4392122818    -0.2305082196  0.00    0.0000000    0.0000000    0.0000000
C       -1.1110712039    -0.4237051058    -1.1319171692  0.00    0.0000000    0.0000000    0.0000000
H       -0.3393505617     0.0325584391    -1.7357678720  0.00    0.0000000    0.0000000    0.0000000
H       -1.5597522047    -1.3368446265    -1.4970466853  0.00    0.0000000    0.0000000    0.0000000
H       -1.6895707214     1.5018494922    -0.1933481565  0.00    0.0000000    0.0000000    0.0000000
C       -3.2365043810     0.0572176982     0.1473023760  0.00    0.0000000    0.0000000    0.0000000
N       -4.3044327369    -0.2348732288     0.4402417016  0.00    0.0000000    0.0000000    0.0000000
16
E =   125.000000000000
C        2.5201840973     0.0912108481     0.0466605252  0.00    0.0000000    0.0000000    0.0000000
O        1.6796880195     0.5155775041     0.9926828402  0.00    0.0000000    0.0000000    0.0000000
O        2.1488591261    -0.5359046173    -0.9162070769  0.00    0.0000000    0.0000000    0.0000000
C        3.9369965415     0.4975061285     0.3154200160  0.00    0.0000000    0.0000000    0.0000000
H        4.0246772952     1.5743885946     0.1682999870  0.00    0.0000000    0.0000000    0.0000000
H        4.1984970763     0.2825453937     1.3494691306  0.00    0.0000000    0.0000000    0.0000000
H        4.6051580588    -0.0186442825    -0.3654084539  0.00    0.0000000    0.0000000    0.0000000
O       -0.8651772040    -0.4069318712     0.2778438128  0.00    0.0000000    0.0000000    0.0000000
H        0.7756009556     0.2152822650     0.7674904809  0.00    0.0000000    0.0000000    0.0000000
C       -1.8842469240     0.4351218049    -0.2326903801  0.00    0.0000000    0.0000000    0.0000000
C       -1.1065629470    -0.4379834022    -1.1239050552  0.00    0.0000000    0.0000000    0.0000000
H       -0.3303636055     0.0100127375    -1.7281363202  0.00    0.0000000    0.0000000    0.0000000
H       -1.5572164352    -1.3526185932    -1.4828525927  0.00    0.0000000    0.0000000    0.0000000
H       -1.6818468866     1.4973408311    -0.2035268044  0.00    0.0000000    0.0000000    0.0000000
C       -3.2351506984     0.0608216641     0.1427102114  0.00    0.0000000    0.0000000    0.0000000
N       -4.3053279053    -0.2253919533     0.4332499508  0.00    0.0000000    0.0000000    0.0000000
16
E =   126.000000000000
C        2.5178548357     0.0946005693     0.0450255268  0.00    0.0000000    0.0000000    0.0000000
O        1.6816188629     0.5078607860     0.9996379071  0.00    0.0000000    0.0000000    0.0000000
O        2.1423666985    -0.5223407421    -0.9228209046  0.00    0.0000000    0.0000000    0.0000000
C        3.9356400709     0.4990126662     0.3112957764  0.00    0.0000000    0.0000000    0.0000000
H        4.0214358156     1.5778764446     0.1780381112  0.00    0.0000000    0.0000000    0.0000000
H        4.2029692435     0.2706267440     1.3410205909  0.00    0.0000000    0.0000000    0.0000000
H        4.6006101127    -0.0074540318    -0.3798781493  0.00    0.0000000    0.0000000    0.0000000
O       -0.8659633360    -0.4111304163     0.2861547214  0.00    0.0000000    0.0000000    0.0000000
H        0.7766653112     0.2093352160     0.7756318368  0.00    0.0000000    0.0000000    0.0000000
C       -1.8798070242     0.4308111134    -0.2348518584  0.00    0.0000000    0.0000000    0.0000000
C       -1.1024339919    -0.4523790179    -1.1162814554  0.00    0.0000000    0.0000000    0.0000000
H       -0.3215123682    -0.0128861773    -1.7206680582  0.00    0.0000000    0.0000000    0.0000000
H       -1.5556104606    -1.3680713188    -1.4693250937  0.00    0.0000000    0.0000000    0.0000000
H       -1.6734194739     1.4924287497    -0.2132835468  0.00    0.0000000    0.0000000    0.0000000
C       -3.2335780636     0.0646221657     0.1383754242  0.00    0.0000000    0.0000000    0.0000000
N       -4.3059520133    -0.2153492594     0.4268925460  0.00    0.0000000    0.0000000    0.0000000
16
E =   127.000000000000
C        2.5158247978     0.0981463100     0.0434916408  0.00    0.0000000    0.0000000    0.0000000
O        1.6833497263     0.4997520394     1.0063963901  0.00    0.0000000    0.0000000    0.0000000
O        2.1368234748    -0.5083607817    -0.9296709731  0.00    0.0000000    0.0000000    0.0000000
C        3.9343548845     0.5009470333     0.3080081091  0.00    0.0000000    0.0000000    0.0000000
H        4.0182264113     1.5815614434     0.1884854022  0.00    0.0000000    0.0000000    0.0000000
H        4.2070027739     0.2594076609     1.3333237201  0.00    0.0000000    0.0000000    0.0000000
H        4.5964659844     0.0043260508    -0.3929796529  0.00    0.0000000    0.0000000    0.0000000
O       -0.8668134392    -0.4157754159     0.2937398368  0.00    0.0000000    0.0000000    0.0000000
H        0.7776600619     0.2029974777     0.7829789300  0.00    0.0000000    0.0000000    0.0000000
C       -1.8754413823     0.4261164519    -0.2373305814  0.00    0.0000000    0.0000000    0.0000000
C       -1.0993145172    -0.4676138965    -1.1091130616  0.00    0.0000000    0.0000000    0.0000000
H       -0.3142203758    -0.0368682023    -1.7142953609  0.00    0.0000000    0.0000000    0.0000000
H       -1.5554811176    -1.3842925881    -1.4557278343  0.00    0.0000000    0.0000000    0.0000000
H       -1.6646440483     1.4870163145    -0.2238218556  0.00    0.0000000    0.0000000    0.0000000
C       -3.2319865431     0.0687028745     0.1344494957  0.00    0.0000000    0.0000000    0.0000000
N       -4.3065648366    -0.2044256869     0.4213499468  0.00    0.0000000    0.0000000    0.0000000
16
E =   128.000000000000
C        2.5144030605     0.1018324322     0.0422991419  0.00    0.0000000    0.0000000    0.0000000
O        1.6850613478     0.4912208421     1.0125902980  0.00    0.0000000    0.0000000    0.0000000
O        2.1325195451    -0.4937741777    -0.9362651584  0.00    0.0000000    0.0000000    0.0000000
C        3.9334875063     0.5030394849     0.3060385169  0.00    0.0000000    0.0000000    0.0000000
H        4.0155183860     1.5850567813     0.2004768418  0.00    0.0000000    0.0000000    0.0000000
H        4.2108641216     0.2483776543     1.3266954573  0.00    0.0000000    0.0000000    0.0000000
H        4.5931188584     0.0166617374    -0.4041495175  0.00    0.0000000    0.0000000    0.0000000
O       -0.8677057037    -0.4203309052     0.2999207059  0.00    0.0000000    0.0000000    0.0000000
H        0.7787718370     0.1965431104     0.7889141101  0.00    0.0000000    0.0000000    0.0000000
C       -1.8716400940     0.4210594565    -0.2407202688  0.00    0.0000000    0.0000000    0.0000000
C       -1.0978336544    -0.4838306374    -1.1029661128  0.00    0.0000000    0.0000000    0.0000000
H       -0.3095021408    -0.0621262175    -1.7102127210  0.00    0.0000000    0.0000000    0.0000000
H       -1.5574130355    -1.4016181439    -1.4420207309  0.00    0.0000000    0.0000000    0.0000000
H       -1.6562984297     1.4811107302    -0.2362969873  0.00    0.0000000    0.0000000    0.0000000
C       -3.2305596804     0.0729153412     0.1311539663  0.00    0.0000000    0.0000000    0.0000000
N       -4.3070977747    -0.1928558001     0.4175283173  0.00    0.0000000    0.0000000    0.0000000
16
E =   129.000000000000
C        2.5131619549     0.1056530868     0.0411441711  0.00    0.0000000    0.0000000    0.0000000
O        1.6862984273     0.4827514001     1.0184922710  0.00    0.0000000    0.0000000    0.0000000
O        2.1290785059    -0.4791397780    -0.9432495716  0.00    0.0000000    0.0000000    0.0000000
C        3.9325999436     0.5053439656     0.3051394800  0.00    0.0000000    0.0000000    0.0000000
H        4.0128837598     1.5888983685     0.2135485993  0.00    0.0000000    0.0000000    0.0000000
H        4.2139446297     0.2375386233     1.3215068607  0.00    0.0000000    0.0000000    0.0000000
H        4.5903122754     0.0290838392    -0.4138173653  0.00    0.0000000    0.0000000    0.0000000
O       -0.8686438838    -0.4252963072     0.3053033556  0.00    0.0000000    0.0000000    0.0000000
H        0.7796400646     0.1898053853     0.7940503206  0.00    0.0000000    0.0000000    0.0000000
C       -1.8678627122     0.4157712116    -0.2445277717  0.00    0.0000000    0.0000000    0.0000000
C       -1.0970867869    -0.5005546290    -1.0973923290  0.00    0.0000000    0.0000000    0.0000000
H       -0.3056366479    -0.0882436555    -1.7070329736  0.00    0.0000000    0.0000000    0.0000000
H       -1.5605826734    -1.4192954323    -1.4285281212  0.00    0.0000000    0.0000000    0.0000000
H       -1.6476232790     1.4748523187    -0.2494583279  0.00    0.0000000    0.0000000    0.0000000
C       -3.2290615088     0.0773748743     0.1282269067  0.00    0.0000000    0.0000000    0.0000000
N       -4.3074144396    -0.1807305335     0.4148791590  0.00    0.0000000    0.0000000    0.0000000
16
E =   130.000000000000
C        2.5119095461     0.1095717251     0.0400490052  0.00    0.0000000    0.0000000    0.0000000
O        1.6870932974     0.4742677254     1.0237315118  0.00    0.0000000    0.0000000    0.0000000
O        2.1261263555    -0.4644895019    -0.9500085788  0.00    0.0000000    0.0000000    0.0000000
C        3.9315516883     0.5079144932     0.3049247859  0.00    0.0000000    0.0000000    0.0000000
H        4.0101261374     1.5926771477     0.2271841957  0.00    0.0000000    0.0000000    0.0000000
H        4.2163156886     0.2272748718     1.3168683480  0.00    0.0000000    0.0000000    0.0000000
H        4.5877025770     0.0419006668    -0.4221187815  0.00    0.0000000    0.0000000    0.0000000
O       -0.8695397841    -0.4308360049     0.3100408982  0.00    0.0000000    0.0000000    0.0000000
H        0.7802205281     0.1827427014     0.7982780967  0.00    0.0000000    0.0000000    0.0000000
C       -1.8639391710     0.4102619973    -0.2483967980  0.00    0.0000000    0.0000000    0.0000000
C       -1.0969277164    -0.5174550424    -1.0922514898  0.00    0.0000000    0.0000000    0.0000000
H       -0.3025477723    -0.1145905461    -1.7043701540  0.00    0.0000000    0.0000000    0.0000000
H       -1.5648186123    -1.4367521117    -1.4155592300  0.00    0.0000000    0.0000000    0.0000000
H       -1.6384099683     1.4681546317    -0.2625076872  0.00    0.0000000    0.0000000    0.0000000
C       -3.2273064463     0.0820326850     0.1256241560  0.00    0.0000000    0.0000000    0.0000000
N       -4.3073664784    -0.1681022120     0.4129279464  0.00    0.0000000    0.0000000    0.0000000
16
E =   131.000000000000
C        2.5105773439     0.1134928202     0.0390260617  0.00    0.0000000    0.0000000    0.0000000
O        1.6875399971     0.4657172470     1.0286318956  0.00    0.0000000    0.0000000    0.0000000
O        2.1233680520    -0.4498930380    -0.9566451467  0.00    0.0000000    0.0000000    0.0000000
C        3.9302955665     0.5107131910     0.3050883307  0.00    0.0000000    0.0000000    0.0000000
H        4.0070224465     1.5964948445     0.2410746668  0.00    0.0000000    0.0000000    0.0000000
H        4.2182397436     0.2175335846     1.3125770690  0.00    0.0000000    0.0000000    0.0000000
H        4.5851352444     0.0550085366    -0.4296215329  0.00    0.0000000    0.0000000    0.0000000
O       -0.8703516639    -0.4366653983     0.3143731820  0.00    0.0000000    0.0000000    0.0000000
H        0.7805265597     0.1755354682     0.8019438038  0.00    0.0000000    0.0000000    0.0000000
C       -1.8598718054     0.4046387003    -0.2523619193  0.00    0.0000000    0.0000000    0.0000000
C       -1.0970496256    -0.5344164715    -1.0873856185  0.00    0.0000000    0.0000000    0.0000000
H       -0.2998445165    -0.1410986905    -1.7020089453  0.00    0.0000000    0.0000000    0.0000000
H       -1.5696069543    -1.4540573289    -1.4028506532  0.00    0.0000000    0.0000000    0.0000000
H       -1.6288463840     1.4611875048    -0.2756067955  0.00    0.0000000    0.0000000    0.0000000
C       -3.2253061643     0.0868113733     0.1231760468  0.00    0.0000000    0.0000000    0.0000000
N       -4.3069681443    -0.1551873185     0.4114698290  0.00    0.0000000    0.0000000    0.0000000
16
E =   132.000000000000
C        2.5091698658     0.1173928493     0.0380371031  0.00    0.0000000    0.0000000    0.0000000
O        1.6877045287     0.4570976665     1.0331926450  0.00    0.0000000    0.0000000    0.0000000
O        2.1208097521    -0.4355553663    -0.9630359020  0.00    0.0000000    0.0000000    0.0000000
C        3.9288360286     0.5138548618     0.3054468063  0.00    0.0000000    0.0000000    0.0000000
H        4.0034592098     1.6005011739     0.2552991177  0.00    0.0000000    0.0000000    0.0000000
H        4.2199113586     0.2081912257     1.3083131457  0.00    0.0000000    0.0000000    0.0000000
H        4.5825556292     0.0687658772    -0.4367381702  0.00    0.0000000    0.0000000    0.0000000
O       -0.8711212811    -0.4427931686     0.3183905649  0.00    0.0000000    0.0000000    0.0000000
H        0.7806472828     0.1680151786     0.8052568552  0.00    0.0000000    0.0000000    0.0000000
C       -1.8556692466     0.3989638340    -0.2562665788  0.00    0.0000000    0.0000000    0.0000000
C       -1.0974156735    -0.5512661149    -1.0827302840  0.00    0.0000000    0.0000000    0.0000000
H       -0.2974512435    -0.1674531345    -1.6997917612  0.00    0.0000000    0.0000000    0.0000000
H       -1.5748472832    -1.4709924411    -1.3905277927  0.00    0.0000000    0.0000000    0.0000000
H       -1.6189289698     1.4540256127    -0.2883985076  0.00    0.0000000    0.0000000    0.0000000
C       -3.2230890306     0.0916943432     0.1208789949  0.00    0.0000000    0.0000000    0.0000000
N       -4.3062829586    -0.1420643149     0.4102690355  0.00    0.0000000    0.0000000    0.0000000
16
E =   133.000000000000
C        2.5077893629     0.1212405383     0.0370655728  0.00    0.0000000    0.0000000    0.0000000
O        1.6877234765     0.4482973550     1.0374888148  0.00    0.0000000    0.0000000    0.0000000
O        2.1185477851    -0.4214710396    -0.9692897681  0.00    0.0000000    0.0000000    0.0000000
C        3.9272486735     0.5174079059     0.3059433097  0.00    0.0000000    0.0000000    0.0000000
H        3.9994297706     1.6047403558     0.2696197700  0.00    0.0000000    0.0000000    0.0000000
H        4.2214341997     0.1995265742     1.3040880762  0.00    0.0000000    0.0000000    0.0000000
H        4.5800424761     0.0831727367    -0.4434272197  0.00    0.0000000    0.0000000    0.0000000
O       -0.8719321550    -0.4491271705     0.3222304011  0.00    0.0000000    0.0000000    0.0000000
H        0.7806893941     0.1600780113     0.8082677399  0.00    0.0000000    0.0000000    0.0000000
C       -1.8514293135     0.3932673472    -0.2600785565  0.00    0.0000000    0.0000000    0.0000000
C       -1.0980555622    -0.5680191912    -1.0781720822  0.00    0.0000000    0.0000000    0.0000000
H       -0.2953982607    -0.1937378204    -1.6975764720  0.00    0.0000000    0.0000000    0.0000000
H       -1.5805609948    -1.4876077253    -1.3784231451  0.00    0.0000000    0.0000000    0.0000000
H       -1.6087911331     1.4466986351    -0.3009053256  0.00    0.0000000    0.0000000    0.0000000
C       -3.2207783016     0.0966935746     0.1186672645  0.00    0.0000000    0.0000000    0.0000000
N       -4.3054260394    -0.1287801605     0.4091908493  0.00    0.0000000    0.0000000    0.0000000
16
E =   134.000000000000
C        2.5065596835     0.1250208427     0.0360635713  0.00    0.0000000    0.0000000    0.0000000
O        1.6879002087     0.4393036291     1.0415183243  0.00    0.0000000    0.0000000    0.0000000
O        2.1164178302    -0.4071584965    -0.9754932614  0.00    0.0000000    0.0000000    0.0000000
C        3.9258020130     0.5208087860     0.3065293185  0.00    0.0000000    0.0000000    0.0000000
H        3.9955622277     1.6085547929     0.2840341479  0.00    0.0000000    0.0000000    0.0000000
H        4.2230586507     0.1908701311     1.2997283477  0.00    0.0000000    0.0000000    0.0000000
H        4.5776779334     0.0975817646    -0.4497564105  0.00    0.0000000    0.0000000    0.0000000
O       -0.8729033095    -0.4550459881     0.3262308406  0.00    0.0000000    0.0000000    0.0000000
H        0.7808236315     0.1522528717     0.8109914636  0.00    0.0000000    0.0000000    0.0000000
C       -1.8474147509     0.3875901582    -0.2639763301  0.00    0.0000000    0.0000000    0.0000000
C       -1.0989502531    -0.5847600910    -1.0733045172  0.00    0.0000000    0.0000000    0.0000000
H       -0.2936960418    -0.2201688912    -1.6950520842  0.00    0.0000000    0.0000000    0.0000000
H       -1.5864493505    -1.5041847890    -1.3657637120  0.00    0.0000000    0.0000000    0.0000000
H       -1.5990553595     1.4392533964    -0.3137470352  0.00    0.0000000    0.0000000    0.0000000
C       -3.2185106945     0.1015793474     0.1163381999  0.00    0.0000000    0.0000000    0.0000000
N       -4.3044878584    -0.1157133964     0.4079942002  0.00    0.0000000    0.0000000    0.0000000
16
E =   135.000000000000
C        2.5053558134     0.1288631146     0.0350080461  0.00    0.0000000    0.0000000    0.0000000
O        1.6879516050     0.4304523397     1.0454119518  0.00    0.0000000    0.0000000    0.0000000
O        2.1144713446    -0.3929456822    -0.9818111194  0.00    0.0000000    0.0000000    0.0000000
C        3.9243350992     0.5243164137     0.3073097003  0.00    0.0000000    0.0000000    0.0000000
H        3.9916687081     1.6125382334     0.2986891579  0.00    0.0000000    0.0000000    0.0000000
H        4.2244731754     0.1822512409     1.2956721368  0.00    0.0000000    0.0000000    0.0000000
H        4.5754409962     0.1121036196    -0.4558475519  0.00    0.0000000    0.0000000    0.0000000
O       -0.8738900707    -0.4613089603     0.3301428207  0.00    0.0000000    0.0000000    0.0000000
H        0.7809226945     0.1442112874     0.8135689985  0.00    0.0000000    0.0000000    0.0000000
C       -1.8433101545     0.3818440337    -0.2677116072  0.00    0.0000000    0.0000000    0.0000000
C       -1.0999705868    -0.6015240389    -1.0684778904  0.00    0.0000000    0.0000000    0.0000000
H       -0.2921089072    -0.2466585926    -1.6925084330  0.00    0.0000000    0.0000000    0.0000000
H       -1.5926989005    -1.5206026580    -1.3532785446  0.00    0.0000000    0.0000000    0.0000000
H       -1.5890236270     1.4316699386    -0.3261787563  0.00    0.0000000    0.0000000    0.0000000
C       -3.2162299495     0.1065829506     0.1141073739  0.00    0.0000000    0.0000000    0.0000000
N       -4.3035604493    -0.1024738337     0.4068110738  0.00    0.0000000    0.0000000    0.0000000
16
E =   136.000000000000
C        2.5041082615     0.1328239309     0.0339525691  0.00    0.0000000    0.0000000    0.0000000
O        1.6878879934     0.4215978823     1.0489610807  0.00    0.0000000    0.0000000    0.0000000
O        2.1125538860    -0.3784750587    -0.9879768117  0.00    0.0000000    0.0000000    0.0000000
C        3.9228061219     0.5278513964     0.3082435978  0.00    0.0000000    0.0000000    0.0000000
H        3.9879165476     1.6162037980     0.3128586827  0.00    0.0000000    0.0000000    0.0000000
H        4.2255587278     0.1743313520     1.2917397932  0.00    0.0000000    0.0000000    0.0000000
H        4.5732281650     0.1263159131    -0.4611218293  0.00    0.0000000    0.0000000    0.0000000
O       -0.8749348470    -0.4680235916     0.3339748940  0.00    0.0000000    0.0000000    0.0000000
H        0.7809877673     0.1359692407     0.8158174791  0.00    0.0000000    0.0000000    0.0000000
C       -1.8390548233     0.3759087716    -0.2713184527  0.00    0.0000000    0.0000000    0.0000000
C       -1.1012497700    -0.6184097926    -1.0636310062  0.00    0.0000000    0.0000000    0.0000000
H       -0.2908172589    -0.2733747115    -1.6898658091  0.00    0.0000000    0.0000000    0.0000000
H       -1.5994950408    -1.5368142463    -1.3409489453  0.00    0.0000000    0.0000000    0.0000000
H       -1.5785531758     1.4237074259    -0.3382584728  0.00    0.0000000    0.0000000    0.0000000
C       -3.2137525107     0.1117036178     0.1119214486  0.00    0.0000000    0.0000000    0.0000000
N       -4.3024105999    -0.0889300790     0.4056108959  0.00    0.0000000    0.0000000    0.0000000
16
E =   137.000000000000
C        2.5027114673     0.1368395870     0.0329115835  0.00    0.0000000    0.0000000    0.0000000
O        1.6877998515     0.4126256189     1.0525175832  0.00    0.0000000    0.0000000    0.0000000
O        2.1103046097    -0.3635960875    -0.9941103234  0.00    0.0000000    0.0000000    0.0000000
C        3.9211829042     0.5313070078     0.3091600398  0.00    0.0000000    0.0000000    0.0000000
H        3.9842475783     1.6196130942     0.3263348537  0.00    0.0000000    0.0000000    0.0000000
H        4.2264017968     0.1669418705     1.2879106590  0.00    0.0000000    0.0000000    0.0000000
H        4.5709201485     0.1399960371    -0.4659812057  0.00    0.0000000    0.0000000    0.0000000
O       -0.8758963477    -0.4748719741     0.3378214302  0.00    0.0000000    0.0000000    0.0000000
H        0.7809814560     0.1277681812     0.8180181438  0.00    0.0000000    0.0000000    0.0000000
C       -1.8346495012     0.3697675819    -0.2749721436  0.00    0.0000000    0.0000000    0.0000000
C       -1.1025156429    -0.6355158575    -1.0586785039  0.00    0.0000000    0.0000000    0.0000000
H       -0.2895909241    -0.3003823455    -1.6870727888  0.00    0.0000000    0.0000000    0.0000000
H       -1.6063172111    -1.5531278753    -1.3284503836  0.00    0.0000000    0.0000000    0.0000000
H       -1.5678523203     1.4154092675    -0.3504593579  0.00    0.0000000    0.0000000    0.0000000
C       -3.2110772139     0.1168667752     0.1096805507  0.00    0.0000000    0.0000000    0.0000000
N       -4.3010362933    -0.0751472291     0.4043500889  0.00    0.0000000    0.0000000    0.0000000
16
E =   138.000000000000
C        2.5010717666     0.1409368309     0.0318730581  0.00    0.0000000    0.0000000    0.0000000
O        1.6876649682     0.4035835770     1.0560730660  0.00    0.0000000    0.0000000    0.0000000
O        2.1075909869    -0.3483969797    -1.0001066853  0.00    0.0000000    0.0000000    0.0000000
C        3.9193858966     0.5346890748     0.3099426465  0.00    0.0000000    0.0000000    0.0000000
H        3.9806091120     1.6228228026     0.3391608569  0.00    0.0000000    0.0000000    0.0000000
H        4.2269964427     0.1599387460     1.2839924909  0.00    0.0000000    0.0000000    0.0000000
H        4.5683995048     0.1532387223    -0.4706841346  0.00    0.0000000    0.0000000    0.0000000
O       -0.8767538507    -0.4819380122     0.3417190825  0.00    0.0000000    0.0000000    0.0000000
H        0.7809114986     0.1194542355     0.8203281728  0.00    0.0000000    0.0000000    0.0000000
C       -1.8300062960     0.3634314559    -0.2785920008  0.00    0.0000000    0.0000000    0.0000000
C       -1.1036373464    -0.6527154043    -1.0536087102  0.00    0.0000000    0.0000000    0.0000000
H       -0.2882633600    -0.3274873213    -1.6840425701  0.00    0.0000000    0.0000000    0.0000000
H       -1.6130491762    -1.5693893520    -1.3159786537  0.00    0.0000000    0.0000000    0.0000000
H       -1.5568156060     1.4067711962    -0.3625429037  0.00    0.0000000    0.0000000    0.0000000
C       -3.2081520565     0.1220410865     0.1073471985  0.00    0.0000000    0.0000000    0.0000000
N       -4.2993839106    -0.0611170038     0.4029482241  0.00    0.0000000    0.0000000    0.0000000
16
E =   139.000000000000
C        2.4991774556     0.1450798593     0.0308543245  0.00    0.0000000    0.0000000    0.0000000
O        1.6875223009     0.3943645098     1.0597032086  0.00    0.0000000    0.0000000    0.0000000
O        2.1043662272    -0.3329416754    -1.0059691539  0.00    0.0000000    0.0000000    0.0000000
C        3.9173958867     0.5380811270     0.3104759055  0.00    0.0000000    0.0000000    0.0000000
H        3.9768877482     1.6259226689     0.3512256884  0.00    0.0000000    0.0000000    0.0000000
H        4.2274488268     0.1534343290     1.2798447387  0.00    0.0000000    0.0000000    0.0000000
H        4.5655829883     0.1661724667    -0.4754052816  0.00    0.0000000    0.0000000    0.0000000
O       -0.8774937156    -0.4891493483     0.3457357299  0.00    0.0000000    0.0000000    0.0000000
H        0.7807878448     0.1110448836     0.8228259299  0.00    0.0000000    0.0000000    0.0000000
C       -1.8251387339     0.3569353157    -0.2821486480  0.00    0.0000000    0.0000000    0.0000000
C       -1.1045615195    -0.6699563389    -1.0483708211  0.00    0.0000000    0.0000000    0.0000000
H       -0.2867670633    -0.3545684492    -1.6806871845  0.00    0.0000000    0.0000000    0.0000000
H       -1.6195439669    -1.5855787959    -1.3034533536  0.00    0.0000000    0.0000000    0.0000000
H       -1.5454607591     1.3978471770    -0.3744726349  0.00    0.0000000    0.0000000    0.0000000
C       -3.2049736886     0.1272350068     0.1048965136  0.00    0.0000000    0.0000000    0.0000000
N       -4.2974789677    -0.0468883879     0.4012920982  0.00    0.0000000    0.0000000    0.0000000
16
E =   140.000000000000
C        2.4970336835     0.1492391083     0.0298926160  0.00    0.0000000    0.0000000    0.0000000
O        1.6878162119     0.3845190646     1.0637596665  0.00    0.0000000    0.0000000    0.0000000
O        2.1001043677    -0.3164197726    -1.0116747824  0.00    0.0000000    0.0000000    0.0000000
C        3.9153855624     0.5410720599     0.3104463041  0.00    0.0000000    0.0000000    0.0000000
H        3.9736190319     1.6284987102     0.3611942757  0.00    0.0000000    0.0000000    0.0000000
H        4.2278562014     0.1478310996     1.2754819399  0.00    0.0000000    0.0000000    0.0000000
H        4.5624615031     0.1775091988    -0.4801723831  0.00    0.0000000    0.0000000    0.0000000
O       -0.8781097576    -0.4958141137     0.3501484051  0.00    0.0000000    0.0000000    0.0000000
H        0.7808029334     0.1028689323     0.8258336102  0.00    0.0000000    0.0000000    0.0000000
C       -1.8201980552     0.3502439429    -0.2859776360  0.00    0.0000000    0.0000000    0.0000000
C       -1.1052189251    -0.6875618388    -1.0425508269  0.00    0.0000000    0.0000000    0.0000000
H       -0.2851073324    -0.3822312800    -1.6767319562  0.00    0.0000000    0.0000000    0.0000000
H       -1.6255145400    -1.6022678438    -1.2898580547  0.00    0.0000000    0.0000000    0.0000000
H       -1.5342774377     1.3885745655    -0.3872725261  0.00    0.0000000    0.0000000    0.0000000
C       -3.2016065184     0.1322617097     0.1020289555  0.00    0.0000000    0.0000000    0.0000000
N       -4.2953060363    -0.0326596197     0.3991184706  0.00    0.0000000    0.0000000    0.0000000
16
E =   141.000000000000
C        2.4946759456     0.1534813230     0.0289635336  0.00    0.0000000    0.0000000    0.0000000
O        1.6880859548     0.3746928826     1.0680606326  0.00    0.0000000    0.0000000    0.0000000
O        2.0954208552    -0.2999072006    -1.0173277668  0.00    0.0000000    0.0000000    0.0000000
C        3.9132228408     0.5441373983     0.3101638241  0.00    0.0000000    0.0000000    0.0000000
H        3.9703021380     1.6312309741     0.3705311371  0.00    0.0000000    0.0000000    0.0000000
H        4.2282372145     0.1425475709     1.2709980368  0.00    0.0000000    0.0000000    0.0000000
H        4.5590268048     0.1886017539    -0.4852387425  0.00    0.0000000    0.0000000    0.0000000
O       -0.8786104283    -0.5027779065     0.3545536635  0.00    0.0000000    0.0000000    0.0000000
H        0.7808364327     0.0944486103     0.8292670545  0.00    0.0000000    0.0000000    0.0000000
C       -1.8149668473     0.3435421287    -0.2896550513  0.00    0.0000000    0.0000000    0.0000000
C       -1.1057809485    -0.7051558824    -1.0367071090  0.00    0.0000000    0.0000000    0.0000000
H       -0.2832705054    -0.4099507799    -1.6726388559  0.00    0.0000000    0.0000000    0.0000000
H       -1.6316215723    -1.6187502474    -1.2764266414  0.00    0.0000000    0.0000000    0.0000000
H       -1.5225786168     1.3792178496    -0.3996790499  0.00    0.0000000    0.0000000    0.0000000
C       -3.1980301735     0.1374130383     0.0991059898  0.00    0.0000000    0.0000000    0.0000000
N       -4.2929652141    -0.0183471412     0.3967185847  0.00    0.0000000    0.0000000    0.0000000
16
E =   142.000000000000
C        2.4920202683     0.1577402676     0.0281123496  0.00    0.0000000    0.0000000    0.0000000
O        1.6882537168     0.3649447484     1.0721621337  0.00    0.0000000    0.0000000    0.0000000
O        2.0902933554    -0.2837605808    -1.0222951584  0.00    0.0000000    0.0000000    0.0000000
C        3.9107668079     0.5475193250     0.3095510476  0.00    0.0000000    0.0000000    0.0000000
H        3.9666045458     1.6340907039     0.3796791566  0.00    0.0000000    0.0000000    0.0000000
H        4.2286168726     0.1375733557     1.2658890863  0.00    0.0000000    0.0000000    0.0000000
H        4.5551065740     0.2002488270    -0.4906633330  0.00    0.0000000    0.0000000    0.0000000
O       -0.8790298987    -0.5102404509     0.3587801498  0.00    0.0000000    0.0000000    0.0000000
H        0.7808191835     0.0857029493     0.8327907719  0.00    0.0000000    0.0000000    0.0000000
C       -1.8093889859     0.3368290685    -0.2930520109  0.00    0.0000000    0.0000000    0.0000000
C       -1.1063631386    -0.7223815256    -1.0310696397  0.00    0.0000000    0.0000000    0.0000000
H       -0.2814479858    -0.4371848339    -1.6684725887  0.00    0.0000000    0.0000000    0.0000000
H       -1.6379649081    -1.6344734266    -1.2637396068  0.00    0.0000000    0.0000000    0.0000000
H       -1.5102815784     1.3697199923    -0.4111786313  0.00    0.0000000    0.0000000    0.0000000
C       -3.1940562416     0.1426615837     0.0962077817  0.00    0.0000000    0.0000000    0.0000000
N       -4.2901663274    -0.0039388666     0.3941600727  0.00    0.0000000    0.0000000    0.0000000
16
E =   143.000000000000
C        2.4892434453     0.1619207185     0.0272995284  0.00    0.0000000    0.0000000    0.0000000
O        1.6884422958     0.3548910354     1.0762747912  0.00    0.0000000    0.0000000    0.0000000
O        2.0850002335    -0.2677307910    -1.0270876800  0.00    0.0000000    0.0000000    0.0000000
C        3.9081095314     0.5512426409     0.3087145703  0.00    0.0000000    0.0000000    0.0000000
H        3.9624447051     1.6372357331     0.3882267450  0.00    0.0000000    0.0000000    0.0000000
H        4.2290725164     0.1333918761     1.2605330954  0.00    0.0000000    0.0000000    0.0000000
H        4.5509675727     0.2122142404    -0.4962109158  0.00    0.0000000    0.0000000    0.0000000
O       -0.8794564598    -0.5177862543     0.3630795392  0.00    0.0000000    0.0000000    0.0000000
H        0.7807856593     0.0767124261     0.8363674733  0.00    0.0000000    0.0000000    0.0000000
C       -1.8036721069     0.3301367129    -0.2963386518  0.00    0.0000000    0.0000000    0.0000000
C       -1.1069960421    -0.7394539612    -1.0253197950  0.00    0.0000000    0.0000000    0.0000000
H       -0.2796734100    -0.4643179818    -1.6640576288  0.00    0.0000000    0.0000000    0.0000000
H       -1.6444628418    -1.6498500555    -1.2511180906  0.00    0.0000000    0.0000000    0.0000000
H       -1.4977555710     1.3601162204    -0.4223664371  0.00    0.0000000    0.0000000    0.0000000
C       -3.1898796307     0.1479630346     0.0932197720  0.00    0.0000000    0.0000000    0.0000000
N       -4.2871241962     0.0105196463     0.3913811717  0.00    0.0000000    0.0000000    0.0000000
16
E =   144.000000000000
C        2.4863621178     0.1660164047     0.0265073372  0.00    0.0000000    0.0000000    0.0000000
O        1.6885271842     0.3447705152     1.0801181764  0.00    0.0000000    0.0000000    0.0000000
O        2.0797326025    -0.2523869499    -1.0314435584  0.00    0.0000000    0.0000000    0.0000000
C        3.9052135200     0.5555429142     0.3077149777  0.00    0.0000000    0.0000000    0.0000000
H        3.9575867983     1.6408945831     0.3971344428  0.00    0.0000000    0.0000000    0.0000000
H        4.2296638937     0.1294901554     1.2547003662  0.00    0.0000000    0.0000000    0.0000000
H        4.5465348229     0.2254242269    -0.5021626500  0.00    0.0000000    0.0000000    0.0000000
O       -0.8798871840    -0.5256267225     0.3672700291  0.00    0.0000000    0.0000000    0.0000000
H        0.7807469967     0.0671740254     0.8399024344  0.00    0.0000000    0.0000000    0.0000000
C       -1.7977968409     0.3235379212    -0.2993083000  0.00    0.0000000    0.0000000    0.0000000
C       -1.1076962312    -0.7560544673    -1.0197323051  0.00    0.0000000    0.0000000    0.0000000
H       -0.2779873873    -0.4907536173    -1.6595541741  0.00    0.0000000    0.0000000    0.0000000
H       -1.6511614119    -1.6644551834    -1.2391588004  0.00    0.0000000    0.0000000    0.0000000
H       -1.4849261571     1.3505314180    -0.4326831048  0.00    0.0000000    0.0000000    0.0000000
C       -3.1855129888     0.1533047092     0.0903032473  0.00    0.0000000    0.0000000    0.0000000
N       -4.2838737764     0.0250188205     0.3884828395  0.00    0.0000000    0.0000000    0.0000000
16
E =   145.000000000000
C        2.4833667974     0.1699950684     0.0257282306  0.00    0.0000000    0.0000000    0.0000000
O        1.6887411191     0.3342354336     1.0841152537  0.00    0.0000000    0.0000000    0.0000000
O        2.0741651050    -0.2369796450    -1.0358056092  0.00    0.0000000    0.0000000    0.0000000
C        3.9021544568     0.5600933047     0.3064751821  0.00    0.0000000    0.0000000    0.0000000
H        3.9523298750     1.6447155091     0.4051122250  0.00    0.0000000    0.0000000    0.0000000
H        4.2302808793     0.1266124566     1.2487384594  0.00    0.0000000    0.0000000    0.0000000
H        4.5419231537     0.2386493697    -0.5080642231  0.00    0.0000000    0.0000000    0.0000000
O       -0.8803272760    -0.5333597982     0.3716505578  0.00    0.0000000    0.0000000    0.0000000
H        0.7807755740     0.0573490745     0.8436292560  0.00    0.0000000    0.0000000    0.0000000
C       -1.7918383294     0.3169247598    -0.3022180889  0.00    0.0000000    0.0000000    0.0000000
C       -1.1083119609    -0.7725706549    -1.0138900739  0.00    0.0000000    0.0000000    0.0000000
H       -0.2762330216    -0.5171001307    -1.6546658237  0.00    0.0000000    0.0000000    0.0000000
H       -1.6577282638    -1.6788903755    -1.2270187555  0.00    0.0000000    0.0000000    0.0000000
H       -1.4720210084     1.3408354768    -0.4429017062  0.00    0.0000000    0.0000000    0.0000000
C       -3.1810051102     0.1586353042     0.0872208157  0.00    0.0000000    0.0000000    0.0000000
N       -4.2804298250     0.0395552950     0.3852772097  0.00    0.0000000    0.0000000    0.0000000
16
E =   146.000000000000
C        2.4802590311     0.1738870658     0.0249823525  0.00    0.0000000    0.0000000    0.0000000
O        1.6893276639     0.3233308622     1.0880568645  0.00    0.0000000    0.0000000    0.0000000
O        2.0680119805    -0.2214853995    -1.0396574522  0.00    0.0000000    0.0000000    0.0000000
C        3.8990489536     0.5646666384     0.3047944569  0.00    0.0000000    0.0000000    0.0000000
H        3.9469651715     1.6484756836     0.4127245923  0.00    0.0000000    0.0000000    0.0000000
H        4.2312356494     0.1237762057     1.2421018387  0.00    0.0000000    0.0000000    0.0000000
H        4.5369810077     0.2520862107    -0.5145507295  0.00    0.0000000    0.0000000    0.0000000
O       -0.8807450222    -0.5407189540     0.3762366231  0.00    0.0000000    0.0000000    0.0000000
H        0.7810579017     0.0473646356     0.8476151443  0.00    0.0000000    0.0000000    0.0000000
C       -1.7859408700     0.3102942800    -0.3051076810  0.00    0.0000000    0.0000000    0.0000000
C       -1.1086607992    -0.7888153725    -1.0078022919  0.00    0.0000000    0.0000000    0.0000000
H       -0.2742993979    -0.5429084640    -1.6493255311  0.00    0.0000000    0.0000000    0.0000000
H       -1.6636925204    -1.6931126048    -1.2147455552  0.00    0.0000000    0.0000000    0.0000000
H       -1.4593921399     1.3310328349    -0.4531195650  0.00    0.0000000    0.0000000    0.0000000
C       -3.1764578259     0.1637332022     0.0839046881  0.00    0.0000000    0.0000000    0.0000000
N       -4.2768895398     0.0539749020     0.3816956249  0.00    0.0000000    0.0000000    0.0000000
16
E =   147.000000000000
C        2.4769300161     0.1777548066     0.0242565496  0.00    0.0000000    0.0000000    0.0000000
O        1.6898896115     0.3125675885     1.0922376531  0.00    0.0000000    0.0000000    0.0000000
O        2.0614634786    -0.2062870670    -1.0434274490  0.00    0.0000000    0.0000000    0.0000000
C        3.8957614346     0.5692989884     0.3028057119  0.00    0.0000000    0.0000000    0.0000000
H        3.9413815231     1.6522993880     0.4203172043  0.00    0.0000000    0.0000000    0.0000000
H        4.2323223635     0.1207405246     1.2349890018  0.00    0.0000000    0.0000000    0.0000000
H        4.5316336349     0.2658082725    -0.5216595264  0.00    0.0000000    0.0000000    0.0000000
O       -0.8810481620    -0.5482290084     0.3808589423  0.00    0.0000000    0.0000000    0.0000000
H        0.7813303368     0.0372166093     0.8520487852  0.00    0.0000000    0.0000000    0.0000000
C       -1.7798093116     0.3037502809    -0.3077921611  0.00    0.0000000    0.0000000    0.0000000
C       -1.1087876127    -0.8047636666    -1.0017437712  0.00    0.0000000    0.0000000    0.0000000
H       -0.2720614165    -0.5683127270    -1.6438264565  0.00    0.0000000    0.0000000    0.0000000
H       -1.6694922212    -1.7069125556    -1.2028092776  0.00    0.0000000    0.0000000    0.0000000
H       -1.4464191029     1.3213108295    -0.4627480699  0.00    0.0000000    0.0000000    0.0000000
C       -3.1717449264     0.1689006245     0.0805457250  0.00    0.0000000    0.0000000    0.0000000
N       -4.2732101612     0.0682614844     0.3778574439  0.00    0.0000000    0.0000000    0.0000000
16
E =   148.000000000000
C        2.4732947195     0.1816018422     0.0235925688  0.00    0.0000000    0.0000000    0.0000000
O        1.6904615671     0.3020469921     1.0962744260  0.00    0.0000000    0.0000000    0.0000000
O        2.0543038507    -0.1914780437    -1.0466045946  0.00    0.0000000    0.0000000    0.0000000
C        3.8922267418     0.5739768832     0.3004732843  0.00    0.0000000    0.0000000    0.0000000
H        3.9355770848     1.6559577295     0.4280532579  0.00    0.0000000    0.0000000    0.0000000
H        4.2335122320     0.1174554526     1.2270591119  0.00    0.0000000    0.0000000    0.0000000
H        4.5256953851     0.2800315941    -0.5293046669  0.00    0.0000000    0.0000000    0.0000000
O       -0.8812426296    -0.5559827748     0.3854247407  0.00    0.0000000    0.0000000    0.0000000
H        0.7816342777     0.0269890062     0.8566725970  0.00    0.0000000    0.0000000    0.0000000
C       -1.7734382654     0.2972365752    -0.3102096117  0.00    0.0000000    0.0000000    0.0000000
C       -1.1086920758    -0.8202184810    -0.9958201763  0.00    0.0000000    0.0000000    0.0000000
H       -0.2696396056    -0.5928891503    -1.6381704085  0.00    0.0000000    0.0000000    0.0000000
H       -1.6750202451    -1.7199993403    -1.1916298858  0.00    0.0000000    0.0000000    0.0000000
H       -1.4330998154     1.3115196988    -0.4715226439  0.00    0.0000000    0.0000000    0.0000000
C       -3.1667251110     0.1740207774     0.0771418938  0.00    0.0000000    0.0000000    0.0000000
N       -4.2691618728     0.0824576264     0.3737931304  0.00    0.0000000    0.0000000    0.0000000
16
E =   149.000000000000
C        2.4694929271     0.1854542430     0.0229632872  0.00    0.0000000    0.0000000    0.0000000
O        1.6911957782     0.2914806746     1.1004265488  0.00    0.0000000    0.0000000    0.0000000
O        2.0466235839    -0.1764347867    -1.0496246588  0.00    0.0000000    0.0000000    0.0000000
C        3.8886328317     0.5784642367     0.2978559504  0.00    0.0000000    0.0000000    0.0000000
H        3.9299161819     1.6593187335     0.4352505464  0.00    0.0000000    0.0000000    0.0000000
H        4.2347628788     0.1142167754     1.2187611768  0.00    0.0000000    0.0000000    0.0000000
H        4.5194458079     0.2938843863    -0.5371926171  0.00    0.0000000    0.0000000    0.0000000
O       -0.8813866481    -0.5636863767     0.3901386517  0.00    0.0000000    0.0000000    0.0000000
H        0.7819952888     0.0169803826     0.8615209476  0.00    0.0000000    0.0000000    0.0000000
C       -1.7669559494     0.2906458207    -0.3125400385  0.00    0.0000000    0.0000000    0.0000000
C       -1.1084433893    -0.8355855213    -0.9897274137  0.00    0.0000000    0.0000000    0.0000000
H       -0.2670755420    -0.6173372249    -1.6322260754  0.00    0.0000000    0.0000000    0.0000000
H       -1.6802561795    -1.7329610806    -1.1804247523  0.00    0.0000000    0.0000000    0.0000000
H       -1.4196727530     1.3015484159    -0.4801230936  0.00    0.0000000    0.0000000    0.0000000
C       -3.1615680545     0.1790882241     0.0735973674  0.00    0.0000000    0.0000000    0.0000000
N       -4.2649481326     0.0965996151     0.3693953993  0.00    0.0000000    0.0000000    0.0000000
16
E =   150.000000000000
C        2.4655332121     0.1893328206     0.0223481112  0.00    0.0000000    0.0000000    0.0000000
O        1.6919791222     0.2810187134     1.1044660427  0.00    0.0000000    0.0000000    0.0000000
O        2.0385998753    -0.1613751417    -1.0523542554  0.00    0.0000000    0.0000000    0.0000000
C        3.8849657656     0.5828318378     0.2950700377  0.00    0.0000000    0.0000000    0.0000000
H        3.9243957677     1.6624515399     0.4424263591  0.00    0.0000000    0.0000000    0.0000000
H        4.2359917058     0.1107302007     1.2101150552  0.00    0.0000000    0.0000000    0.0000000
H        4.5128888075     0.3076535975    -0.5453015822  0.00    0.0000000    0.0000000    0.0000000
O       -0.8814841628    -0.5714541400     0.3948942724  0.00    0.0000000    0.0000000    0.0000000
H        0.7823616518     0.0070373619     0.8664403121  0.00    0.0000000    0.0000000    0.0000000
C       -1.7603717781     0.2840156740    -0.3147326023  0.00    0.0000000    0.0000000    0.0000000
C       -1.1081218413    -0.8507756982    -0.9836065457  0.00    0.0000000    0.0000000    0.0000000
H       -0.2644910083    -0.6415200423    -1.6261218839  0.00    0.0000000    0.0000000    0.0000000
H       -1.6854017396    -1.7456711204    -1.1694073600  0.00    0.0000000    0.0000000    0.0000000
H       -1.4060969515     1.2914703570    -0.4883815773  0.00    0.0000000    0.0000000    0.0000000
C       -3.1562528501     0.1841001616     0.0700087669  0.00    0.0000000    0.0000000    0.0000000
N       -4.2605440959     0.1106929667     0.3647896152  0.00    0.0000000    0.0000000    0.0000000
16
E =   151.000000000000
C        2.4614474305     0.1932383963     0.0217424222  0.00    0.0000000    0.0000000    0.0000000
O        1.6929244132     0.2703808911     1.1085351345  0.00    0.0000000    0.0000000    0.0000000
O        2.0301631569    -0.1458953866    -1.0550346730  0.00    0.0000000    0.0000000    0.0000000
C        3.8812608371     0.5869750413     0.2921443947  0.00    0.0000000    0.0000000    0.0000000
H        3.9191069627     1.6653200632     0.4489014646  0.00    0.0000000    0.0000000    0.0000000
H        4.2370941197     0.1075090792     1.2014346486  0.00    0.0000000    0.0000000    0.0000000
H        4.5061978025     0.3207601719    -0.5533145436  0.00    0.0000000    0.0000000    0.0000000
O       -0.8815479302    -0.5790923072     0.3998268777  0.00    0.0000000    0.0000000    0.0000000
H        0.7827766305    -0.0027202054     0.8714227634  0.00    0.0000000    0.0000000    0.0000000
C       -1.7537316967     0.2772953666    -0.3169263751  0.00    0.0000000    0.0000000    0.0000000
C       -1.1077124735    -0.8660368713    -0.9772277536  0.00    0.0000000    0.0000000    0.0000000
H       -0.2618681068    -0.6658079459    -1.6197072337  0.00    0.0000000    0.0000000    0.0000000
H       -1.6903520771    -1.7584482759    -1.1580757833  0.00    0.0000000    0.0000000    0.0000000
H       -1.3924667543     1.2811743441    -0.4967637416  0.00    0.0000000    0.0000000    0.0000000
C       -3.1508256860     0.1890636910     0.0662867350  0.00    0.0000000    0.0000000    0.0000000
N       -4.2559926606     0.1247705884     0.3599030436  0.00    0.0000000    0.0000000    0.0000000
16
E =   152.000000000000
C        2.4573870993     0.1971178236     0.0211376024  0.00    0.0000000    0.0000000    0.0000000
O        1.6943244989     0.2592031255     1.1124827922  0.00    0.0000000    0.0000000    0.0000000
O        2.0212079170    -0.1294200111    -1.0574754802  0.00    0.0000000    0.0000000    0.0000000
C        3.8777463702     0.5906238615     0.2889751724  0.00    0.0000000    0.0000000    0.0000000
H        3.9144364217     1.6676954544     0.4541876282  0.00    0.0000000    0.0000000    0.0000000
H        4.2381806857     0.1045166402     1.1927992251  0.00    0.0000000    0.0000000    0.0000000
H        4.4995448046     0.3325643926    -0.5612265564  0.00    0.0000000    0.0000000    0.0000000
O       -0.8816430096    -0.5860806526     0.4051441569  0.00    0.0000000    0.0000000    0.0000000
H        0.7833688540    -0.0121497134     0.8763873044  0.00    0.0000000    0.0000000    0.0000000
C       -1.7472584952     0.2704288834    -0.3192917914  0.00    0.0000000    0.0000000    0.0000000
C       -1.1072000462    -0.8815102315    -0.9702599906  0.00    0.0000000    0.0000000    0.0000000
H       -0.2592608126    -0.6903842568    -1.6127007547  0.00    0.0000000    0.0000000    0.0000000
H       -1.6948778527    -1.7716492393    -1.1457340952  0.00    0.0000000    0.0000000    0.0000000
H       -1.3792659879     1.2705893036    -0.5058956374  0.00    0.0000000    0.0000000    0.0000000
C       -3.1454719861     0.1937898496     0.0622493287  0.00    0.0000000    0.0000000    0.0000000
N       -4.2514574551     0.1387038208     0.3545778004  0.00    0.0000000    0.0000000    0.0000000
16
E =   153.000000000000
C        2.4532107556     0.2010496532     0.0205189620  0.00    0.0000000    0.0000000    0.0000000
O        1.6956401406     0.2481449029     1.1165378751  0.00    0.0000000    0.0000000    0.0000000
O        2.0121173124    -0.1130184508    -1.0599796946  0.00    0.0000000    0.0000000    0.0000000
C        3.8741627144     0.5942306498     0.2857421106  0.00    0.0000000    0.0000000    0.0000000
H        3.9098805606     1.6700930581     0.4594453534  0.00    0.0000000    0.0000000    0.0000000
H        4.2391549379     0.1013483532     1.1840972178  0.00    0.0000000    0.0000000    0.0000000
H        4.4927243084     0.3442050987    -0.5693143036  0.00    0.0000000    0.0000000    0.0000000
O       -0.8816668927    -0.5931901378     0.4104673030  0.00    0.0000000    0.0000000    0.0000000
H        0.7839578124    -0.0217777184     0.8815510075  0.00    0.0000000    0.0000000    0.0000000
C       -1.7406495649     0.2636048595    -0.3215204115  0.00    0.0000000    0.0000000    0.0000000
C       -1.1067074693    -0.8968984556    -0.9632652143  0.00    0.0000000    0.0000000    0.0000000
H       -0.2567118071    -0.7148191679    -1.6056315898  0.00    0.0000000    0.0000000    0.0000000
H       -1.6995164027    -1.7846648566    -1.1334501182  0.00    0.0000000    0.0000000    0.0000000
H       -1.3658051910     1.2599974705    -0.5147573604  0.00    0.0000000    0.0000000    0.0000000
C       -3.1399904486     0.1985980536     0.0582124571  0.00    0.0000000    0.0000000    0.0000000
N       -4.2467969547     0.1525486173     0.3491065962  0.00    0.0000000    0.0000000    0.0000000
16
E =   154.000000000000
C        2.4488415143     0.2049621227     0.0199636012  0.00    0.0000000    0.0000000    0.0000000
O        1.6968454923     0.2373674858     1.1202494086  0.00    0.0000000    0.0000000    0.0000000
O        2.0028047401    -0.0971630125    -1.0619033656  0.00    0.0000000    0.0000000    0.0000000
C        3.8703219437     0.5980611386     0.2824057541  0.00    0.0000000    0.0000000    0.0000000
H        3.9050169070     1.6724826344     0.4650786111  0.00    0.0000000    0.0000000    0.0000000
H        4.2400793175     0.0981375161     1.1748952200  0.00    0.0000000    0.0000000    0.0000000
H        4.4855183265     0.3565507250    -0.5775371714  0.00    0.0000000    0.0000000    0.0000000
O       -0.8816184164    -0.6006149916     0.4155830114  0.00    0.0000000    0.0000000    0.0000000
H        0.7845199473    -0.0316298605     0.8866290297  0.00    0.0000000    0.0000000    0.0000000
C       -1.7338471722     0.2568060516    -0.3235218170  0.00    0.0000000    0.0000000    0.0000000
C       -1.1062913944    -0.9118895881    -0.9565428626  0.00    0.0000000    0.0000000    0.0000000
H       -0.2543541255    -0.7385783020    -1.5987685072  0.00    0.0000000    0.0000000    0.0000000
H       -1.7042804342    -1.7970615940    -1.1219160057  0.00    0.0000000    0.0000000    0.0000000
H       -1.3520572714     1.2493607776    -0.5228827737  0.00    0.0000000    0.0000000    0.0000000
C       -3.1342014828     0.2034194550     0.0542791470  0.00    0.0000000    0.0000000    0.0000000
N       -4.2417600641     0.1663871512     0.3436265579  0.00    0.0000000    0.0000000    0.0000000
16
E =   155.000000000000
C        2.4442682547     0.2088196079     0.0194588954  0.00    0.0000000    0.0000000    0.0000000
O        1.6981006737     0.2265546128     1.1239927310  0.00    0.0000000    0.0000000    0.0000000
O        1.9929619696    -0.0812289313    -1.0635822010  0.00    0.0000000    0.0000000    0.0000000
C        3.8663455770     0.6017847166     0.2788757360  0.00    0.0000000    0.0000000    0.0000000
H        3.9001157011     1.6747185237     0.4701958242  0.00    0.0000000    0.0000000    0.0000000
H        4.2409271552     0.0951585323     1.1655015511  0.00    0.0000000    0.0000000    0.0000000
H        4.4780375775     0.3685613843    -0.5858281000  0.00    0.0000000    0.0000000    0.0000000
O       -0.8814798467    -0.6079432833     0.4207183700  0.00    0.0000000    0.0000000    0.0000000
H        0.7850625282    -0.0413357798     0.8917921701  0.00    0.0000000    0.0000000    0.0000000
C       -1.7268829652     0.2500416425    -0.3255156484  0.00    0.0000000    0.0000000    0.0000000
C       -1.1057574183    -0.9267609763    -0.9497775647  0.00    0.0000000    0.0000000    0.0000000
H       -0.2518873074    -0.7622594378    -1.5917320822  0.00    0.0000000    0.0000000    0.0000000
H       -1.7089456080    -1.8092599866    -1.1104002014  0.00    0.0000000    0.0000000    0.0000000
H       -1.3381999176     1.2387006406    -0.5308929455  0.00    0.0000000    0.0000000    0.0000000
C       -3.1281773927     0.2081814077     0.0502538859  0.00    0.0000000    0.0000000    0.0000000
N       -4.2364210830     0.1801134368     0.3379965003  0.00    0.0000000    0.0000000    0.0000000
16
E =   156.000000000000
C        2.4394485107     0.2126690067     0.0189996204  0.00    0.0000000    0.0000000    0.0000000
O        1.6992768464     0.2159058954     1.1275867869  0.00    0.0000000    0.0000000    0.0000000
O        1.9826865044    -0.0654015175    -1.0649133066  0.00    0.0000000    0.0000000    0.0000000
C        3.8621904985     0.6053796265     0.2751794866  0.00    0.0000000    0.0000000    0.0000000
H        3.8952635478     1.6767578938     0.4752194698  0.00    0.0000000    0.0000000    0.0000000
H        4.2416660165     0.0919386451     1.1557597578  0.00    0.0000000    0.0000000    0.0000000
H        4.4701773169     0.3804507935    -0.5943277958  0.00    0.0000000    0.0000000    0.0000000
O       -0.8812478035    -0.6153242288     0.4258528668  0.00    0.0000000    0.0000000    0.0000000
H        0.7855192208    -0.0510042012     0.8969721078  0.00    0.0000000    0.0000000    0.0000000
C       -1.7197259078     0.2433320766    -0.3273997798  0.00    0.0000000    0.0000000    0.0000000
C       -1.1050782987    -0.9413699265    -0.9430426240  0.00    0.0000000    0.0000000    0.0000000
H       -0.2492357728    -0.7856656766    -1.5845734179  0.00    0.0000000    0.0000000    0.0000000
H       -1.7135200963    -1.8210488822    -1.0991747037  0.00    0.0000000    0.0000000    0.0000000
H       -1.3241389569     1.2280750090    -0.5384804257  0.00    0.0000000    0.0000000    0.0000000
C       -3.1218900500     0.2129141664     0.0461682367  0.00    0.0000000    0.0000000    0.0000000
N       -4.2307520010     0.1936902046     0.3322553372  0.00    0.0000000    0.0000000    0.0000000
16
E =   157.000000000000
C        2.4344203973     0.2164903903     0.0185445659  0.00    0.0000000    0.0000000    0.0000000
O        1.7005117519     0.2050946625     1.1312070969  0.00    0.0000000    0.0000000    0.0000000
O        1.9718921250    -0.0491926096    -1.0661285452  0.00    0.0000000    0.0000000    0.0000000
C        3.8579405430     0.6086685908     0.2712735000  0.00    0.0000000    0.0000000    0.0000000
H        3.8906168874     1.6784904670     0.4794476617  0.00    0.0000000    0.0000000    0.0000000
H        4.2422190175     0.0888688412     1.1459457342  0.00    0.0000000    0.0000000    0.0000000
H        4.4620984059     0.3915260881    -0.6028446558  0.00    0.0000000    0.0000000    0.0000000
O       -0.8809550631    -0.6224616872     0.4311852374  0.00    0.0000000    0.0000000    0.0000000
H        0.7859091629    -0.0604769935     0.9021987628  0.00    0.0000000    0.0000000    0.0000000
C       -1.7124213263     0.2366511878    -0.3292742046  0.00    0.0000000    0.0000000    0.0000000
C       -1.1042049577    -0.9559168176    -0.9360477270  0.00    0.0000000    0.0000000    0.0000000
H       -0.2463576522    -0.8091139675    -1.5770093969  0.00    0.0000000    0.0000000    0.0000000
H       -1.7178654634    -1.8327501501    -1.0876634190  0.00    0.0000000    0.0000000    0.0000000
H       -1.3100034991     1.2173885785    -0.5460658958  0.00    0.0000000    0.0000000    0.0000000
C       -3.1154143826     0.2175556099     0.0419155941  0.00    0.0000000    0.0000000    0.0000000
N       -4.2248401309     0.2070824594     0.3262244330  0.00    0.0000000    0.0000000    0.0000000
16
E =   158.000000000000
C        2.4294337400     0.2202563495     0.0180539553  0.00    0.0000000    0.0000000    0.0000000
O        1.7021342961     0.1937102050     1.1345993893  0.00    0.0000000    0.0000000    0.0000000
O        1.9607609575    -0.0321892562    -1.0670750506  0.00    0.0000000    0.0000000    0.0000000
C        3.8538420415     0.6115536493     0.2671298407  0.00    0.0000000    0.0000000    0.0000000
H        3.8864610727     1.6799313148     0.4826318066  0.00    0.0000000    0.0000000    0.0000000
H        4.2427805654     0.0859445063     1.1361646824  0.00    0.0000000    0.0000000    0.0000000
H        4.4540544568     0.4015419482    -0.6114063719  0.00    0.0000000    0.0000000    0.0000000
O       -0.8807266811    -0.6289288362     0.4369186996  0.00    0.0000000    0.0000000    0.0000000
H        0.7864554107    -0.0698145481     0.9073414145  0.00    0.0000000    0.0000000    0.0000000
C       -1.7052927688     0.2299583483    -0.3311986463  0.00    0.0000000    0.0000000    0.0000000
C       -1.1032602273    -0.9704716681    -0.9284399234  0.00    0.0000000    0.0000000    0.0000000
H       -0.2434756609    -0.8327069277    -1.5687742153  0.00    0.0000000    0.0000000    0.0000000
H       -1.7219141967    -1.8445693939    -1.0752396306  0.00    0.0000000    0.0000000    0.0000000
H       -1.2962466675     1.2065730082    -0.5540481305  0.00    0.0000000    0.0000000    0.0000000
C       -3.1090225154     0.2219415264     0.0373612810  0.00    0.0000000    0.0000000    0.0000000
N       -4.2189607478     0.2201916331     0.3196957851  0.00    0.0000000    0.0000000    0.0000000
16
E =   159.000000000000
C        2.4243204476     0.2240688682     0.0175581188  0.00    0.0000000    0.0000000    0.0000000
O        1.7036609853     0.1824841911     1.1380359445  0.00    0.0000000    0.0000000    0.0000000
O        1.9495004519    -0.0153818587    -1.0680325377  0.00    0.0000000    0.0000000    0.0000000
C        3.8496441910     0.6144252139     0.2628983087  0.00    0.0000000    0.0000000    0.0000000
H        3.8823551480     1.6813162618     0.4859814325  0.00    0.0000000    0.0000000    0.0000000
H        4.2432542481     0.0827519534     1.1261656319  0.00    0.0000000    0.0000000    0.0000000
H        4.4458136604     0.4116289265    -0.6201764155  0.00    0.0000000    0.0000000    0.0000000
O       -0.8804300459    -0.6355614756     0.4426757611  0.00    0.0000000    0.0000000    0.0000000
H        0.7870029910    -0.0793291458     0.9126126688  0.00    0.0000000    0.0000000    0.0000000
C       -1.6979985193     0.2233475089    -0.3329266620  0.00    0.0000000    0.0000000    0.0000000
C       -1.1022652136    -0.9848420478    -0.9208642138  0.00    0.0000000    0.0000000    0.0000000
H       -0.2405483457    -0.8560277080    -1.5605059673  0.00    0.0000000    0.0000000    0.0000000
H       -1.7260062073    -1.8560996403    -1.0630370947  0.00    0.0000000    0.0000000    0.0000000
H       -1.2821924468     1.1958039398    -0.5615945282  0.00    0.0000000    0.0000000    0.0000000
C       -3.1025028714     0.2264275009     0.0328280899  0.00    0.0000000    0.0000000    0.0000000
N       -4.2130078285     0.2331772563     0.3130146654  0.00    0.0000000    0.0000000    0.0000000
16
E =   160.000000000000
C        2.4189778384     0.2278304454     0.0171178255  0.00    0.0000000    0.0000000    0.0000000
O        1.7050482953     0.1715369425     1.1411491496  0.00    0.0000000    0.0000000    0.0000000
O        1.9379914011     0.0007996406    -1.0684342360  0.00    0.0000000    0.0000000    0.0000000
C        3.8451605195     0.6175054375     0.2585333487  0.00    0.0000000    0.0000000    0.0000000
H        3.8779099107     1.6826929239     0.4896712526  0.00    0.0000000    0.0000000    0.0000000
H        4.2436532666     0.0795133967     1.1156017965  0.00    0.0000000    0.0000000    0.0000000
H        4.4371189090     0.4224432845    -0.6291158138  0.00    0.0000000    0.0000000    0.0000000
O       -0.8800430471    -0.6424203693     0.4482786658  0.00    0.0000000    0.0000000    0.0000000
H        0.7874822093    -0.0890004664     0.9177548362  0.00    0.0000000    0.0000000    0.0000000
C       -1.6904830107     0.2168340767    -0.3344004767  0.00    0.0000000    0.0000000    0.0000000
C       -1.1012635099    -0.9987577000    -0.9135559045  0.00    0.0000000    0.0000000    0.0000000
H       -0.2377068240    -0.8787135765    -1.5524030671  0.00    0.0000000    0.0000000    0.0000000
H       -1.7301913222    -1.8669433426    -1.0515427696  0.00    0.0000000    0.0000000    0.0000000
H       -1.2678456429     1.1851133113    -0.5683111077  0.00    0.0000000    0.0000000    0.0000000
C       -3.0956769458     0.2309253594     0.0283897575  0.00    0.0000000    0.0000000    0.0000000
N       -4.2066721914     0.2460610579     0.3062816756  0.00    0.0000000    0.0000000    0.0000000
16
E =   161.000000000000
C        2.4134780030     0.2315220902     0.0167110871  0.00    0.0000000    0.0000000    0.0000000
O        1.7065283499     0.1605446283     1.1442672118  0.00    0.0000000    0.0000000    0.0000000
O        1.9260433621     0.0169988883    -1.0685779754  0.00    0.0000000    0.0000000    0.0000000
C        3.8405430692     0.6205390330     0.2539716587  0.00    0.0000000    0.0000000    0.0000000
H        3.8733511625     1.6840230907     0.4928513877  0.00    0.0000000    0.0000000    0.0000000
H        4.2439794226     0.0765625333     1.1048583764  0.00    0.0000000    0.0000000    0.0000000
H        4.4281854744     0.4330592369    -0.6381618616  0.00    0.0000000    0.0000000    0.0000000
O       -0.8795908531    -0.6492423117     0.4539095383  0.00    0.0000000    0.0000000    0.0000000
H        0.7879709319    -0.0985271356     0.9230099783  0.00    0.0000000    0.0000000    0.0000000
C       -1.6828330903     0.2103419891    -0.3358066808  0.00    0.0000000    0.0000000    0.0000000
C       -1.1001679506    -1.0124992382    -0.9062075252  0.00    0.0000000    0.0000000    0.0000000
H       -0.2347903813    -0.9012053731    -1.5441592645  0.00    0.0000000    0.0000000    0.0000000
H       -1.7342940465    -1.8775251098    -1.0401553493  0.00    0.0000000    0.0000000    0.0000000
H       -1.2534013865     1.1743646931    -0.5747879555  0.00    0.0000000    0.0000000    0.0000000
C       -3.0886616095     0.2353804052     0.0238750296  0.00    0.0000000    0.0000000    0.0000000
N       -4.2001125732     0.2588607811     0.2993590760  0.00    0.0000000    0.0000000    0.0000000
16
E =   162.000000000000
C        2.4077001328     0.2352393820     0.0163751603  0.00    0.0000000    0.0000000    0.0000000
O        1.7079072245     0.1498822625     1.1472845664  0.00    0.0000000    0.0000000    0.0000000
O        1.9136358694     0.0329181605    -1.0682643300  0.00    0.0000000    0.0000000    0.0000000
C        3.8357194701     0.6235150841     0.2491929666  0.00    0.0000000    0.0000000    0.0000000
H        3.8688324630     1.6852246806     0.4958055222  0.00    0.0000000    0.0000000    0.0000000
H        4.2441429600     0.0735307148     1.0938001492  0.00    0.0000000    0.0000000    0.0000000
H        4.4188607367     0.4435007884    -0.6474211082  0.00    0.0000000    0.0000000    0.0000000
O       -0.8790390048    -0.6563265367     0.4594360493  0.00    0.0000000    0.0000000    0.0000000
H        0.7884174465    -0.1080069095     0.9283992915  0.00    0.0000000    0.0000000    0.0000000
C       -1.6749179120     0.2038696035    -0.3370381110  0.00    0.0000000    0.0000000    0.0000000
C       -1.0989720151    -1.0259491946    -0.8990919306  0.00    0.0000000    0.0000000    0.0000000
H       -0.2318044860    -0.9232027949    -1.5360290694  0.00    0.0000000    0.0000000    0.0000000
H       -1.7383489607    -1.8876428389    -1.0293857660  0.00    0.0000000    0.0000000    0.0000000
H       -1.2384717840     1.1635679161    -0.5807352190  0.00    0.0000000    0.0000000    0.0000000
C       -3.0813293846     0.2398728221     0.0193695536  0.00    0.0000000    0.0000000    0.0000000
N       -4.1931998163     0.2715901510     0.2923745629  0.00    0.0000000    0.0000000    0.0000000
16
E =   163.000000000000
C        2.4017162572     0.2389331186     0.0161315515  0.00    0.0000000    0.0000000    0.0000000
O        1.7093378005     0.1393003985     1.1503682854  0.00    0.0000000    0.0000000    0.0000000
O        1.9007779197     0.0487950141    -1.0676316781  0.00    0.0000000    0.0000000    0.0000000
C        3.8307288206     0.6264237492     0.2441702741  0.00    0.0000000    0.0000000    0.0000000
H        3.8643164386     1.6863836566     0.4981369686  0.00    0.0000000    0.0000000    0.0000000
H        4.2441875564     0.0707549425     1.0825312504  0.00    0.0000000    0.0000000    0.0000000
H        4.4091986129     0.4536133889    -0.6568701788  0.00    0.0000000    0.0000000    0.0000000
O       -0.8783948768    -0.6634798570     0.4649024554  0.00    0.0000000    0.0000000    0.0000000
H        0.7888495905    -0.1173356823     0.9339724049  0.00    0.0000000    0.0000000    0.0000000
C       -1.6668525086     0.1973841182    -0.3382169226  0.00    0.0000000    0.0000000    0.0000000
C       -1.0976805530    -1.0392375656    -0.8920632329  0.00    0.0000000    0.0000000    0.0000000
H       -0.2287858322    -0.9449174363    -1.5279232351  0.00    0.0000000    0.0000000    0.0000000
H       -1.7422904172    -1.8975422992    -1.0189108765  0.00    0.0000000    0.0000000    0.0000000
H       -1.2233609479     1.1526697998    -0.5864732458  0.00    0.0000000    0.0000000    0.0000000
C       -3.0737731196     0.2443391367     0.0148278989  0.00    0.0000000    0.0000000    0.0000000
N       -4.1860098168     0.2842966663     0.2852772986  0.00    0.0000000    0.0000000    0.0000000
16
E =   164.000000000000
C        2.3957124978     0.2425679763     0.0159498684  0.00    0.0000000    0.0000000    0.0000000
O        1.7110972555     0.1283786825     1.1533231845  0.00    0.0000000    0.0000000    0.0000000
O        1.8875787541     0.0649698072    -1.0665367306  0.00    0.0000000    0.0000000    0.0000000
C        3.8257702113     0.6292450777     0.2388627728  0.00    0.0000000    0.0000000    0.0000000
H        3.8599828806     1.6875058097     0.4997156749  0.00    0.0000000    0.0000000    0.0000000
H        4.2443129052     0.0682430000     1.0710302631  0.00    0.0000000    0.0000000    0.0000000
H        4.3993264699     0.4632857309    -0.6665605488  0.00    0.0000000    0.0000000    0.0000000
O       -0.8777784137    -0.6702930501     0.4704770375  0.00    0.0000000    0.0000000    0.0000000
H        0.7894815173    -0.1266043253     0.9396319372  0.00    0.0000000    0.0000000    0.0000000
C       -1.6589039678     0.1908193003    -0.3394325757  0.00    0.0000000    0.0000000    0.0000000
C       -1.0963110299    -1.0524334009    -0.8848248940  0.00    0.0000000    0.0000000    0.0000000
H       -0.2257443719    -0.9664554937    -1.5195276047  0.00    0.0000000    0.0000000    0.0000000
H       -1.7458799723    -1.9074400052    -1.0082291532  0.00    0.0000000    0.0000000    0.0000000
H       -1.2086200391     1.1416709720    -0.5923779618  0.00    0.0000000    0.0000000    0.0000000
C       -3.0662402127     0.2485968804     0.0101249812  0.00    0.0000000    0.0000000    0.0000000
N       -4.1787497960     0.2969608798     0.2779150507  0.00    0.0000000    0.0000000    0.0000000
16
E =   165.000000000000
C        2.3896072328     0.2461616894     0.0157804385  0.00    0.0000000    0.0000000    0.0000000
O        1.7127596148     0.1176401730     1.1563464947  0.00    0.0000000    0.0000000    0.0000000
O        1.8743337197     0.0806533925    -1.0654045388  0.00    0.0000000    0.0000000    0.0000000
C        3.8206470313     0.6322171969     0.2334521080  0.00    0.0000000    0.0000000    0.0000000
H        3.8554274176     1.6886585573     0.5017286361  0.00    0.0000000    0.0000000    0.0000000
H        4.2445179561     0.0655062826     1.0590857859  0.00    0.0000000    0.0000000    0.0000000
H        4.3891113004     0.4735632037    -0.6765759941  0.00    0.0000000    0.0000000    0.0000000
O       -0.8771145712    -0.6772516918     0.4760131265  0.00    0.0000000    0.0000000    0.0000000
H        0.7901191860    -0.1360850003     0.9454228067  0.00    0.0000000    0.0000000    0.0000000
C       -1.6508370797     0.1843979854    -0.3404701566  0.00    0.0000000    0.0000000    0.0000000
C       -1.0948055272    -1.0653097492    -0.8777576082  0.00    0.0000000    0.0000000    0.0000000
H       -0.2224972028    -0.9874788993    -1.5111301265  0.00    0.0000000    0.0000000    0.0000000
H       -1.7493749601    -1.9169430886    -0.9980588572  0.00    0.0000000    0.0000000    0.0000000
H       -1.1937276233     1.1308751169    -0.5977211919  0.00    0.0000000    0.0000000    0.0000000
C       -3.0586274941     0.2528929933     0.0054731918  0.00    0.0000000    0.0000000    0.0000000
N       -4.1714369610     0.3095247665     0.2705150504  0.00    0.0000000    0.0000000    0.0000000
16
E =   166.000000000000
C        2.3833725859     0.2496681323     0.0156322149  0.00    0.0000000    0.0000000    0.0000000
O        1.7143064963     0.1072022036     1.1590444397  0.00    0.0000000    0.0000000    0.0000000
O        1.8609928917     0.0957671702    -1.0638729323  0.00    0.0000000    0.0000000    0.0000000
C        3.8153155205     0.6353082582     0.2279704554  0.00    0.0000000    0.0000000    0.0000000
H        3.8506137598     1.6896929959     0.5042421589  0.00    0.0000000    0.0000000    0.0000000
H        4.2446952110     0.0625940220     1.0465625294  0.00    0.0000000    0.0000000    0.0000000
H        4.3785122175     0.4845686758    -0.6866954242  0.00    0.0000000    0.0000000    0.0000000
O       -0.8764841891    -0.6843562976     0.4814905947  0.00    0.0000000    0.0000000    0.0000000
H        0.7907040311    -0.1455853693     0.9510116321  0.00    0.0000000    0.0000000    0.0000000
C       -1.6426600204     0.1781054831    -0.3412752418  0.00    0.0000000    0.0000000    0.0000000
C       -1.0932216802    -1.0777301473    -0.8708865084  0.00    0.0000000    0.0000000    0.0000000
H       -0.2191701927    -1.0078750379    -1.5027488439  0.00    0.0000000    0.0000000    0.0000000
H       -1.7527804415    -1.9258623261    -0.9886033811  0.00    0.0000000    0.0000000    0.0000000
H       -1.1786468797     1.1202052513    -0.6023087224  0.00    0.0000000    0.0000000    0.0000000
C       -3.0508175018     0.2571577442     0.0008847690  0.00    0.0000000    0.0000000    0.0000000
N       -4.1638595326     0.3219352167     0.2630805164  0.00    0.0000000    0.0000000    0.0000000
16
E =   167.000000000000
C        2.3771476640     0.2530952525     0.0154722750  0.00    0.0000000    0.0000000    0.0000000
O        1.7159242260     0.0967467750     1.1615799755  0.00    0.0000000    0.0000000    0.0000000
O        1.8476313002     0.1107977342    -1.0622036761  0.00    0.0000000    0.0000000    0.0000000
C        3.8099557579     0.6384291991     0.2224311425  0.00    0.0000000    0.0000000    0.0000000
H        3.8457218131     1.6906348029     0.5068831658  0.00    0.0000000    0.0000000    0.0000000
H        4.2449000606     0.0596593826     1.0337860992  0.00    0.0000000    0.0000000    0.0000000
H        4.3677790026     0.4958466930    -0.6968351127  0.00    0.0000000    0.0000000    0.0000000
O       -0.8759137541    -0.6914063904     0.4870458831  0.00    0.0000000    0.0000000    0.0000000
H        0.7913362897    -0.1550037115     0.9565224978  0.00    0.0000000    0.0000000    0.0000000
C       -1.6344881659     0.1718764406    -0.3419164127  0.00    0.0000000    0.0000000    0.0000000
C       -1.0916886831    -1.0899491507    -0.8639635108  0.00    0.0000000    0.0000000    0.0000000
H       -0.2159272775    -1.0280875345    -1.4942440929  0.00    0.0000000    0.0000000    0.0000000
H       -1.7561940388    -1.9345374148    -0.9792366531  0.00    0.0000000    0.0000000    0.0000000
H       -1.1635681934     1.1095699468    -0.6065450253  0.00    0.0000000    0.0000000    0.0000000
C       -3.0429634465     0.2613519458    -0.0037053720  0.00    0.0000000    0.0000000    0.0000000
N       -4.1562279969     0.3342236642     0.2554496177  0.00    0.0000000    0.0000000    0.0000000
16
E =   168.000000000000
C        2.3708580581     0.2565386311     0.0153586416  0.00    0.0000000    0.0000000    0.0000000
O        1.7175454024     0.0864683479     1.1639808372  0.00    0.0000000    0.0000000    0.0000000
O        1.8341137280     0.1257955386    -1.0602533997  0.00    0.0000000    0.0000000    0.0000000
C        3.8045652828     0.6414039030     0.2168320473  0.00    0.0000000    0.0000000    0.0000000
H        3.8410070391     1.6913379804     0.5095625885  0.00    0.0000000    0.0000000    0.0000000
H        4.2450226702     0.0565129492     1.0207696320  0.00    0.0000000    0.0000000    0.0000000
H        4.3568974257     0.5070203803    -0.7069722515  0.00    0.0000000    0.0000000    0.0000000
O       -0.8753015266    -0.6984212468     0.4925261442  0.00    0.0000000    0.0000000    0.0000000
H        0.7919843156    -0.1643656813     0.9619823842  0.00    0.0000000    0.0000000    0.0000000
C       -1.6263004790     0.1656370486    -0.3425461333  0.00    0.0000000    0.0000000    0.0000000
C       -1.0902093950    -1.1020792303    -0.8571003364  0.00    0.0000000    0.0000000    0.0000000
H       -0.2128269309    -1.0482072009    -1.4858100784  0.00    0.0000000    0.0000000    0.0000000
H       -1.7596612422    -1.9430555841    -0.9699864350  0.00    0.0000000    0.0000000    0.0000000
H       -1.1484686957     1.0988496233    -0.6106971802  0.00    0.0000000    0.0000000    0.0000000
C       -3.0350099477     0.2655045688    -0.0082785885  0.00    0.0000000    0.0000000    0.0000000
N       -4.1484256267     0.3464108421     0.2478011892  0.00    0.0000000    0.0000000    0.0000000
16
E =   169.000000000000
C        2.3644645810     0.2600102133     0.0152918835  0.00    0.0000000    0.0000000    0.0000000
O        1.7191849152     0.0762831328     1.1663185772  0.00    0.0000000    0.0000000    0.0000000
O        1.8203214728     0.1409416199    -1.0580400919  0.00    0.0000000    0.0000000    0.0000000
C        3.7991487323     0.6441444097     0.2111476949  0.00    0.0000000    0.0000000    0.0000000
H        3.8365817219     1.6917665836     0.5119631145  0.00    0.0000000    0.0000000    0.0000000
H        4.2449877803     0.0532085528     1.0076297131  0.00    0.0000000    0.0000000    0.0000000
H        4.3458872215     0.5177148695    -0.7171152643  0.00    0.0000000    0.0000000    0.0000000
O       -0.8746049691    -0.7053286643     0.4979448987  0.00    0.0000000    0.0000000    0.0000000
H        0.7926265783    -0.1735133329     0.9674594776  0.00    0.0000000    0.0000000    0.0000000
C       -1.6180808746     0.1593427863    -0.3432273727  0.00    0.0000000    0.0000000    0.0000000
C       -1.0887335341    -1.1141750929    -0.8502286560  0.00    0.0000000    0.0000000    0.0000000
H       -0.2098176923    -1.0683526170    -1.4774145680  0.00    0.0000000    0.0000000    0.0000000
H       -1.7630483415    -1.9515611664    -0.9606707480  0.00    0.0000000    0.0000000    0.0000000
H       -1.1333626391     1.0879625042    -0.6149657110  0.00    0.0000000    0.0000000    0.0000000
C       -3.0269364937     0.2695757533    -0.0128878401  0.00    0.0000000    0.0000000    0.0000000
N       -4.1404421352     0.3585267703     0.2401299349  0.00    0.0000000    0.0000000    0.0000000
16
E =   170.000000000000
C        2.3580556428     0.2634457244     0.0152587073  0.00    0.0000000    0.0000000    0.0000000
O        1.7211697946     0.0657672120     1.1684525969  0.00    0.0000000    0.0000000    0.0000000
O        1.8060435180     0.1567095510    -1.0552887404  0.00    0.0000000    0.0000000    0.0000000
C        3.7938329974     0.6464720750     0.2051920194  0.00    0.0000000    0.0000000    0.0000000
H        3.8326750636     1.6918411165     0.5133795068  0.00    0.0000000    0.0000000    0.0000000
H        4.2448281643     0.0499401857     0.9944234171  0.00    0.0000000    0.0000000    0.0000000
H        4.3348895361     0.5273700851    -0.7272812293  0.00    0.0000000    0.0000000    0.0000000
O       -0.8739025702    -0.7117261071     0.5035193483  0.00    0.0000000    0.0000000    0.0000000
H        0.7934147357    -0.1823775187     0.9729706820  0.00    0.0000000    0.0000000    0.0000000
C       -1.6099652923     0.1530345589    -0.3440518679  0.00    0.0000000    0.0000000    0.0000000
C       -1.0871615183    -1.1262771476    -0.8430315999  0.00    0.0000000    0.0000000    0.0000000
H       -0.2068110625    -1.0885230907    -1.4686850798  0.00    0.0000000    0.0000000    0.0000000
H       -1.7661056926    -1.9602306758    -0.9507756019  0.00    0.0000000    0.0000000    0.0000000
H       -1.1184635394     1.0769032088    -0.6196633680  0.00    0.0000000    0.0000000    0.0000000
C       -3.0188863914     0.2734702597    -0.0177135141  0.00    0.0000000    0.0000000    0.0000000
N       -4.1323998354     0.3703845983     0.2321721670  0.00    0.0000000    0.0000000    0.0000000
16
E =   171.000000000000
C        2.3514077343     0.2669095702     0.0152866487  0.00    0.0000000    0.0000000    0.0000000
O        1.7230356917     0.0554811526     1.1707748712  0.00    0.0000000    0.0000000    0.0000000
O        1.7914399895     0.1723201244    -1.0524676930  0.00    0.0000000    0.0000000    0.0000000
C        3.7883478863     0.6486432478     0.1990742468  0.00    0.0000000    0.0000000    0.0000000
H        3.8288527290     1.6918892711     0.5144459306  0.00    0.0000000    0.0000000    0.0000000
H        4.2444614262     0.0465513317     0.9811843548  0.00    0.0000000    0.0000000    0.0000000
H        4.3236330195     0.5365593398    -0.7376769289  0.00    0.0000000    0.0000000    0.0000000
O       -0.8730911101    -0.7182261553     0.5090243588  0.00    0.0000000    0.0000000    0.0000000
H        0.7941436167    -0.1912909816     0.9787283162  0.00    0.0000000    0.0000000    0.0000000
C       -1.6016176640     0.1468286892    -0.3448410127  0.00    0.0000000    0.0000000    0.0000000
C       -1.0854578276    -1.1381923433    -0.8359724531  0.00    0.0000000    0.0000000    0.0000000
H       -0.2036424149    -1.1084146920    -1.4599907730  0.00    0.0000000    0.0000000    0.0000000
H       -1.7691026853    -1.9686361998    -0.9412172045  0.00    0.0000000    0.0000000    0.0000000
H       -1.1031111279     1.0659034491    -0.6241398201  0.00    0.0000000    0.0000000    0.0000000
C       -3.0106084883     0.2774761141    -0.0225751988  0.00    0.0000000    0.0000000    0.0000000
N       -4.1241482783     0.3820475192     0.2242416678  0.00    0.0000000    0.0000000    0.0000000
16
E =   172.000000000000
C        2.3444807879     0.2703526487     0.0154000651  0.00    0.0000000    0.0000000    0.0000000
O        1.7247696754     0.0455074727     1.1729643729  0.00    0.0000000    0.0000000    0.0000000
O        1.7764562656     0.1874857171    -1.0491331616  0.00    0.0000000    0.0000000    0.0000000
C        3.7825776563     0.6508345600     0.1927817699  0.00    0.0000000    0.0000000    0.0000000
H        3.8249524647     1.6919069847     0.5149984240  0.00    0.0000000    0.0000000    0.0000000
H        4.2437267253     0.0434264836     0.9677790811  0.00    0.0000000    0.0000000    0.0000000
H        4.3120068923     0.5454880101    -0.7480803253  0.00    0.0000000    0.0000000    0.0000000
O       -0.8721915213    -0.7248581904     0.5143465480  0.00    0.0000000    0.0000000    0.0000000
H        0.7948192061    -0.2002531657     0.9845606969  0.00    0.0000000    0.0000000    0.0000000
C       -1.5930272165     0.1407326032    -0.3455539855  0.00    0.0000000    0.0000000    0.0000000
C       -1.0837066629    -1.1498019043    -0.8291868091  0.00    0.0000000    0.0000000    0.0000000
H       -0.2004852370    -1.1278388086    -1.4515158835  0.00    0.0000000    0.0000000    0.0000000
H       -1.7720343154    -1.9766263155    -0.9322663662  0.00    0.0000000    0.0000000    0.0000000
H       -1.0872787743     1.0548377447    -0.6282361361  0.00    0.0000000    0.0000000    0.0000000
C       -3.0019737036     0.2815489631    -0.0273987594  0.00    0.0000000    0.0000000    0.0000000
N       -4.1154595056     0.3935462031     0.2163744323  0.00    0.0000000    0.0000000    0.0000000
16
E =   173.000000000000
C        2.3374598405     0.2737393885     0.0155665783  0.00    0.0000000    0.0000000    0.0000000
O        1.7265886981     0.0354254721     1.1750973128  0.00    0.0000000    0.0000000    0.0000000
O        1.7613267021     0.2025266103    -1.0455198508  0.00    0.0000000    0.0000000    0.0000000
C        3.7766486444     0.6531638740     0.1863565984  0.00    0.0000000    0.0000000    0.0000000
H        3.8208713971     1.6921701117     0.5149533078  0.00    0.0000000    0.0000000    0.0000000
H        4.2428522827     0.0408312154     0.9543823959  0.00    0.0000000    0.0000000    0.0000000
H        4.3001472761     0.5542739477    -0.7585259203  0.00    0.0000000    0.0000000    0.0000000
O       -0.8712671180    -0.7314434109     0.5196235134  0.00    0.0000000    0.0000000    0.0000000
H        0.7955610307    -0.2093071978     0.9905069414  0.00    0.0000000    0.0000000    0.0000000
C       -1.5843967801     0.1346376157    -0.3462604994  0.00    0.0000000    0.0000000    0.0000000
C       -1.0819587306    -1.1612954193    -0.8224434923  0.00    0.0000000    0.0000000    0.0000000
H       -0.1973668188    -1.1471554488    -1.4430377564  0.00    0.0000000    0.0000000    0.0000000
H       -1.7749346164    -1.9844808142    -0.9234362084  0.00    0.0000000    0.0000000    0.0000000
H       -1.0715260881     1.0437720588    -0.6322018884  0.00    0.0000000    0.0000000    0.0000000
C       -2.9932145987     0.2855931543    -0.0322364667  0.00    0.0000000    0.0000000    0.0000000
N       -4.1066096195     0.4050552972     0.2084524507  0.00    0.0000000    0.0000000    0.0000000
16
E =   174.000000000000
C        2.3304800526     0.2770588851     0.0157721159  0.00    0.0000000    0.0000000    0.0000000
O        1.7285439582     0.0250728489     1.1770497134  0.00    0.0000000    0.0000000    0.0000000
O        1.7464331099     0.2172044816    -1.0416984798  0.00    0.0000000    0.0000000    0.0000000
C        3.7705794805     0.6559507622     0.1798756258  0.00    0.0000000    0.0000000    0.0000000
H        3.8164038955     1.6928479263     0.5149438623  0.00    0.0000000    0.0000000    0.0000000
H        4.2420560476     0.0387426651     0.9407309762  0.00    0.0000000    0.0000000    0.0000000
H        4.2879673088     0.5637893947    -0.7690616086  0.00    0.0000000    0.0000000    0.0000000
O       -0.8703828834    -0.7379577025     0.5248879757  0.00    0.0000000    0.0000000    0.0000000
H        0.7964956605    -0.2188414622     0.9963762439  0.00    0.0000000    0.0000000    0.0000000
C       -1.5759074824     0.1285288190    -0.3468825604  0.00    0.0000000    0.0000000    0.0000000
C       -1.0802549305    -1.1726338093    -0.8157123995  0.00    0.0000000    0.0000000    0.0000000
H       -0.1943348504    -1.1663355929    -1.4345017691  0.00    0.0000000    0.0000000    0.0000000
H       -1.7778040575    -1.9922041193    -0.9147333643  0.00    0.0000000    0.0000000    0.0000000
H       -1.0563628802     1.0328528707    -0.6359360997  0.00    0.0000000    0.0000000    0.0000000
C       -2.9845253910     0.2895400484    -0.0370523132  0.00    0.0000000    0.0000000    0.0000000
N       -4.0977575413     0.4167206605     0.2004631390  0.00    0.0000000    0.0000000    0.0000000
16
E =   175.000000000000
C        2.3236232635     0.2802349549     0.0159826766  0.00    0.0000000    0.0000000    0.0000000
O        1.7307126150     0.0143821399     1.1787753112  0.00    0.0000000    0.0000000    0.0000000
O        1.7317200843     0.2315549622    -1.0377065634  0.00    0.0000000    0.0000000    0.0000000
C        3.7644475330     0.6591868664     0.1733951262  0.00    0.0000000    0.0000000    0.0000000
H        3.8114855597     1.6938721754     0.5151113587  0.00    0.0000000    0.0000000    0.0000000
H        4.2414802934     0.0371969081     0.9268222038  0.00    0.0000000    0.0000000    0.0000000
H        4.2756571760     0.5742238722    -0.7795942334  0.00    0.0000000    0.0000000    0.0000000
O       -0.8695984957    -0.7442898995     0.5302016785  0.00    0.0000000    0.0000000    0.0000000
H        0.7976655286    -0.2287175823     1.0020723698  0.00    0.0000000    0.0000000    0.0000000
C       -1.5676073794     0.1224321312    -0.3474297437  0.00    0.0000000    0.0000000    0.0000000
C       -1.0785736827    -1.1837992949    -0.8089266468  0.00    0.0000000    0.0000000    0.0000000
H       -0.1913194082    -1.1852454583    -1.4258096496  0.00    0.0000000    0.0000000    0.0000000
H       -1.7805502339    -1.9998001313    -0.9060650835  0.00    0.0000000    0.0000000    0.0000000
H       -1.0415745662     1.0220314571    -0.6395038146  0.00    0.0000000    0.0000000    0.0000000
C       -2.9759639902     0.2934218256    -0.0418753649  0.00    0.0000000    0.0000000    0.0000000
N       -4.0889735789     0.4284319812     0.1923695286  0.00    0.0000000    0.0000000    0.0000000
16
E =   176.000000000000
C        2.3169283657     0.2832891769     0.0161628348  0.00    0.0000000    0.0000000    0.0000000
O        1.7332610320     0.0032706065     1.1801074671  0.00    0.0000000    0.0000000    0.0000000
O        1.7168302274     0.2462845873    -1.0333258293  0.00    0.0000000    0.0000000    0.0000000
C        3.7584421659     0.6623367679     0.1668103695  0.00    0.0000000    0.0000000    0.0000000
H        3.8066395910     1.6948362071     0.5148117881  0.00    0.0000000    0.0000000    0.0000000
H        4.2409919507     0.0360089769     0.9129437590  0.00    0.0000000    0.0000000    0.0000000
H        4.2635238939     0.5844236901    -0.7899632077  0.00    0.0000000    0.0000000    0.0000000
O       -0.8689542817    -0.7502338241     0.5357542826  0.00    0.0000000    0.0000000    0.0000000
H        0.7990634420    -0.2384932218     1.0075158715  0.00    0.0000000    0.0000000    0.0000000
C       -1.5595081248     0.1163538630    -0.3479443882  0.00    0.0000000    0.0000000    0.0000000
C       -1.0768987253    -1.1948703669    -0.8018017099  0.00    0.0000000    0.0000000    0.0000000
H       -0.1883321746    -1.2039902786    -1.4166744639  0.00    0.0000000    0.0000000    0.0000000
H       -1.7830438858    -2.0074513226    -0.8970065105  0.00    0.0000000    0.0000000    0.0000000
H       -1.0268315258     1.0109686457    -0.6431902860  0.00    0.0000000    0.0000000    0.0000000
C       -2.9675417988     0.2971355211    -0.0468398315  0.00    0.0000000    0.0000000    0.0000000
N       -4.0802651893     0.4399708835     0.1839127001  0.00    0.0000000    0.0000000    0.0000000
16
E =   177.000000000000
C        2.3101103588     0.2863368649     0.0163523247  0.00    0.0000000    0.0000000    0.0000000
O        1.7356905605    -0.0077544987     1.1815012656  0.00    0.0000000    0.0000000    0.0000000
O        1.7018500613     0.2608375490    -1.0289733933  0.00    0.0000000    0.0000000    0.0000000
C        3.7523163529     0.6654646334     0.1601815146  0.00    0.0000000    0.0000000    0.0000000
H        3.8017483222     1.6958282344     0.5144393076  0.00    0.0000000    0.0000000    0.0000000
H        4.2403631508     0.0347565333     0.8990531794  0.00    0.0000000    0.0000000    0.0000000
H        4.2512455399     0.5944931675    -0.8004297732  0.00    0.0000000    0.0000000    0.0000000
O       -0.8682628960    -0.7562061306     0.5412978238  0.00    0.0000000    0.0000000    0.0000000
H        0.8004314541    -0.2484909109     1.0129959756  0.00    0.0000000    0.0000000    0.0000000
C       -1.5512659125     0.1103906315    -0.3484095480  0.00    0.0000000    0.0000000    0.0000000
C       -1.0751432663    -1.2057626472    -0.7947239892  0.00    0.0000000    0.0000000    0.0000000
H       -0.1852107608    -1.2225122938    -1.4074990031  0.00    0.0000000    0.0000000    0.0000000
H       -1.7855282369    -2.0148767001    -0.8881424141  0.00    0.0000000    0.0000000    0.0000000
H       -1.0117605137     0.9999411520    -0.6466949171  0.00    0.0000000    0.0000000    0.0000000
C       -2.9589931186     0.3009361577    -0.0518240614  0.00    0.0000000    0.0000000    0.0000000
N       -4.0714709223     0.4513364297     0.1754814690  0.00    0.0000000    0.0000000    0.0000000
16
E =   178.000000000000
C        2.3031383248     0.2893455553     0.0166124602  0.00    0.0000000    0.0000000    0.0000000
O        1.7379728072    -0.0185457205     1.1826416650  0.00    0.0000000    0.0000000    0.0000000
O        1.6868089635     0.2749461786    -1.0242500950  0.00    0.0000000    0.0000000    0.0000000
C        3.7459756457     0.6686535892     0.1535018426  0.00    0.0000000    0.0000000    0.0000000
H        3.7967456283     1.6967623020     0.5141281621  0.00    0.0000000    0.0000000    0.0000000
H        4.2395174289     0.0335425456     0.8848793339  0.00    0.0000000    0.0000000    0.0000000
H        4.2385966705     0.6047878875    -0.8108722379  0.00    0.0000000    0.0000000    0.0000000
O       -0.8675097015    -0.7621671036     0.5467141371  0.00    0.0000000    0.0000000    0.0000000
H        0.8017436132    -0.2585651811     1.0183149003  0.00    0.0000000    0.0000000    0.0000000
C       -1.5429515172     0.1045085459    -0.3487990252  0.00    0.0000000    0.0000000    0.0000000
C       -1.0733608114    -1.2163969233    -0.7878391917  0.00    0.0000000    0.0000000    0.0000000
H       -0.1821139530    -1.2407091074    -1.3984359431  0.00    0.0000000    0.0000000    0.0000000
H       -1.7879278048    -2.0219883467    -0.8796728000  0.00    0.0000000    0.0000000    0.0000000
H       -0.9966187335     0.9889256730    -0.6499279739  0.00    0.0000000    0.0000000    0.0000000
C       -2.9502529088     0.3046831737    -0.0567315256  0.00    0.0000000    0.0000000    0.0000000
N       -4.0623974675     0.4626094961     0.1671218641  0.00    0.0000000    0.0000000    0.0000000
16
E =   179.000000000000
C        2.2964106146     0.2922900307     0.0168380745  0.00    0.0000000    0.0000000    0.0000000
O        1.7404240623    -0.0297904099     1.1834209931  0.00    0.0000000    0.0000000    0.0000000
O        1.6724826510     0.2887606661    -1.0195929235  0.00    0.0000000    0.0000000    0.0000000
C        3.7395972324     0.6724101782     0.1469365891  0.00    0.0000000    0.0000000    0.0000000
H        3.7914048033     1.6979383008     0.5147315242  0.00    0.0000000    0.0000000    0.0000000
H        4.2389819855     0.0324571292     0.8700923454  0.00    0.0000000    0.0000000    0.0000000
H        4.2255515619     0.6165794172    -0.8213617654  0.00    0.0000000    0.0000000    0.0000000
O       -0.8668726672    -0.7679596815     0.5522908875  0.00    0.0000000    0.0000000    0.0000000
H        0.8032567439    -0.2691704828     1.0233307984  0.00    0.0000000    0.0000000    0.0000000
C       -1.5350513214     0.0984727533    -0.3489719247  0.00    0.0000000    0.0000000    0.0000000
C       -1.0715644571    -1.2268983227    -0.7808038672  0.00    0.0000000    0.0000000    0.0000000
H       -0.1789808354    -1.2586847470    -1.3891033638  0.00    0.0000000    0.0000000    0.0000000
H       -1.7900999640    -2.0291173309    -0.8711194491  0.00    0.0000000    0.0000000    0.0000000
H       -0.9828742745     0.9782628630    -0.6526873237  0.00    0.0000000    0.0000000    0.0000000
C       -2.9418963984     0.3080996615    -0.0615387667  0.00    0.0000000    0.0000000    0.0000000
N       -4.0536081209     0.4742775828     0.1585417249  0.00    0.0000000    0.0000000    0.0000000
16
E =   180.000000000000
C        2.2898161205     0.2950584486     0.0170338521  0.00    0.0000000    0.0000000    0.0000000
O        1.7430557437    -0.0410458652     1.1839544479  0.00    0.0000000    0.0000000    0.0000000
O        1.6582439233     0.3018730212    -1.0147700774  0.00    0.0000000    0.0000000    0.0000000
C        3.7332094032     0.6765165151     0.1404363861  0.00    0.0000000    0.0000000    0.0000000
H        3.7857475590     1.6991425834     0.5161855273  0.00    0.0000000    0.0000000    0.0000000
H        4.2386677099     0.0314959222     0.8547891524  0.00    0.0000000    0.0000000    0.0000000
H        4.2124843332     0.6296367307    -0.8316798887  0.00    0.0000000    0.0000000    0.0000000
O       -0.8663957484    -0.7735993858     0.5578741374  0.00    0.0000000    0.0000000    0.0000000
H        0.8050238060    -0.2799733787     1.0280835281  0.00    0.0000000    0.0000000    0.0000000
C       -1.5272466962     0.0927475896    -0.3490084634  0.00    0.0000000    0.0000000    0.0000000
C       -1.0698445374    -1.2369687046    -0.7738213317  0.00    0.0000000    0.0000000    0.0000000
H       -0.1759062750    -1.2760024084    -1.3797371764  0.00    0.0000000    0.0000000    0.0000000
H       -1.7922233190    -2.0358706495    -0.8628481417  0.00    0.0000000    0.0000000    0.0000000
H       -0.9687872360     0.9677530242    -0.6551172708  0.00    0.0000000    0.0000000    0.0000000
C       -2.9336153338     0.3116207093    -0.0663503912  0.00    0.0000000    0.0000000    0.0000000
N       -4.0448697675     0.4855375771     0.1499243809  0.00    0.0000000    0.0000000    0.0000000
16
E =   181.000000000000
C        2.2834246255     0.2977183233     0.0171879598  0.00    0.0000000    0.0000000    0.0000000
O        1.7458839549    -0.0524877420     1.1842148631  0.00    0.0000000    0.0000000    0.0000000
O        1.6443619535     0.3145219025    -1.0099171744  0.00    0.0000000    0.0000000    0.0000000
C        3.7268278197     0.6810120040     0.1340442199  0.00    0.0000000    0.0000000    0.0000000
H        3.7798609563     1.7003646279     0.5185856112  0.00    0.0000000    0.0000000    0.0000000
H        4.2386077973     0.0305734204     0.8389281947  0.00    0.0000000    0.0000000    0.0000000
H        4.1992569898     0.6440283226    -0.8418898673  0.00    0.0000000    0.0000000    0.0000000
O       -0.8659975790    -0.7790516612     0.5635250218  0.00    0.0000000    0.0000000    0.0000000
H        0.8070283670    -0.2910360276     1.0325676769  0.00    0.0000000    0.0000000    0.0000000
C       -1.5197112487     0.0870512360    -0.3488605930  0.00    0.0000000    0.0000000    0.0000000
C       -1.0681436201    -1.2467583521    -0.7668177551  0.00    0.0000000    0.0000000    0.0000000
H       -0.1728881653    -1.2928273003    -1.3702978517  0.00    0.0000000    0.0000000    0.0000000
H       -1.7942243067    -2.0424461669    -0.8546624226  0.00    0.0000000    0.0000000    0.0000000
H       -0.9553459940     0.9574028859    -0.6572108805  0.00    0.0000000    0.0000000    0.0000000
C       -2.9255756232     0.3149451272    -0.0710506004  0.00    0.0000000    0.0000000    0.0000000
N       -4.0363644561     0.4968472517     0.1411390051  0.00    0.0000000    0.0000000    0.0000000
16
E =   182.000000000000
C        2.2771663108     0.3002511687     0.0173728854  0.00    0.0000000    0.0000000    0.0000000
O        1.7491217805    -0.0640652368     1.1842356140  0.00    0.0000000    0.0000000    0.0000000
O        1.6302010424     0.3271635429    -1.0045368478  0.00    0.0000000    0.0000000    0.0000000
C        3.7205916366     0.6853412582     0.1275399374  0.00    0.0000000    0.0000000    0.0000000
H        3.7742938055     1.7011467139     0.5210513031  0.00    0.0000000    0.0000000    0.0000000
H        4.2387098156     0.0295685641     0.8226137609  0.00    0.0000000    0.0000000    0.0000000
H        4.1860897590     0.6584990675    -0.8519230280  0.00    0.0000000    0.0000000    0.0000000
O       -0.8657327324    -0.7839738658     0.5691928519  0.00    0.0000000    0.0000000    0.0000000
H        0.8093405051    -0.3017947725     1.0369372224  0.00    0.0000000    0.0000000    0.0000000
C       -1.5123032118     0.0816176452    -0.3488820001  0.00    0.0000000    0.0000000    0.0000000
C       -1.0665767716    -1.2563220399    -0.7596602168  0.00    0.0000000    0.0000000    0.0000000
H       -0.1700651862    -1.3093870208    -1.3606775014  0.00    0.0000000    0.0000000    0.0000000
H       -1.7962071480    -2.0488784044    -0.8462023628  0.00    0.0000000    0.0000000    0.0000000
H       -0.9415857073     0.9468918335    -0.6598165546  0.00    0.0000000    0.0000000    0.0000000
C       -2.9176091466     0.3183204915    -0.0759400609  0.00    0.0000000    0.0000000    0.0000000
N       -4.0278793074     0.5074955433     0.1322782181  0.00    0.0000000    0.0000000    0.0000000
16
E =   183.000000000000
C        2.2707665853     0.3027209311     0.0176219954  0.00    0.0000000    0.0000000    0.0000000
O        1.7522096506    -0.0753428491     1.1844405406  0.00    0.0000000    0.0000000    0.0000000
O        1.6159914300     0.3392102668    -0.9991504358  0.00    0.0000000    0.0000000    0.0000000
C        3.7141551085     0.6897821029     0.1210113060  0.00    0.0000000    0.0000000    0.0000000
H        3.7685392597     1.7019327121     0.5238954454  0.00    0.0000000    0.0000000    0.0000000
H        4.2387371852     0.0284157100     0.8059778467  0.00    0.0000000    0.0000000    0.0000000
H        4.1725755585     0.6734278966    -0.8621143811  0.00    0.0000000    0.0000000    0.0000000
O       -0.8653572192    -0.7889327547     0.5746590469  0.00    0.0000000    0.0000000    0.0000000
H        0.8116187860    -0.3126404749     1.0414654541  0.00    0.0000000    0.0000000    0.0000000
C       -1.5047164729     0.0763891116    -0.3489411836  0.00    0.0000000    0.0000000    0.0000000
C       -1.0650141107    -1.2656500642    -0.7527748668  0.00    0.0000000    0.0000000    0.0000000
H       -0.1672503955    -1.3257323024    -1.3513374363  0.00    0.0000000    0.0000000    0.0000000
H       -1.7983373714    -2.0549377209    -0.8381544477  0.00    0.0000000    0.0000000    0.0000000
H       -0.9276168781     0.9366236209    -0.6622584421  0.00    0.0000000    0.0000000    0.0000000
C       -2.9094607931     0.3218006029    -0.0807785671  0.00    0.0000000    0.0000000    0.0000000
N       -4.0192637506     0.5179373339     0.1236522714  0.00    0.0000000    0.0000000    0.0000000
16
E =   184.000000000000
C        2.2646315721     0.3050767468     0.0178620082  0.00    0.0000000    0.0000000    0.0000000
O        1.7553229284    -0.0865307971     1.1842455848  0.00    0.0000000    0.0000000    0.0000000
O        1.6026304213     0.3502931497    -0.9938626880  0.00    0.0000000    0.0000000    0.0000000
C        3.7076465718     0.6949163819     0.1147845364  0.00    0.0000000    0.0000000    0.0000000
H        3.7623858567     1.7027926870     0.5282699746  0.00    0.0000000    0.0000000    0.0000000
H        4.2390434237     0.0274677571     0.7885427710  0.00    0.0000000    0.0000000    0.0000000
H        4.1586145151     0.6904411343    -0.8719440415  0.00    0.0000000    0.0000000    0.0000000
O       -0.8650824681    -0.7939367284     0.5800359297  0.00    0.0000000    0.0000000    0.0000000
H        0.8140749446    -0.3238658811     1.0455902298  0.00    0.0000000    0.0000000    0.0000000
C       -1.4975441085     0.0711135418    -0.3487056229  0.00    0.0000000    0.0000000    0.0000000
C       -1.0635769781    -1.2746713438    -0.7460727086  0.00    0.0000000    0.0000000    0.0000000
H       -0.1646201981    -1.3415659711    -1.3421578170  0.00    0.0000000    0.0000000    0.0000000
H       -1.8004515448    -2.0607569478    -0.8304996911  0.00    0.0000000    0.0000000    0.0000000
H       -0.9147728716     0.9267416141    -0.6639099120  0.00    0.0000000    0.0000000    0.0000000
C       -2.9016254947     0.3250917452    -0.0853478664  0.00    0.0000000    0.0000000    0.0000000
N       -4.0108442233     0.5286469727     0.1150536163  0.00    0.0000000    0.0000000    0.0000000
16
E =   185.000000000000
C        2.2589241729     0.3072575224     0.0180262137  0.00    0.0000000    0.0000000    0.0000000
O        1.7586412015    -0.0977017574     1.1837204623  0.00    0.0000000    0.0000000    0.0000000
O        1.5900485783     0.3605243804    -0.9887830680  0.00    0.0000000    0.0000000    0.0000000
C        3.7012821640     0.7006219858     0.1089604609  0.00    0.0000000    0.0000000    0.0000000
H        3.7559306037     1.7035400959     0.5344584816  0.00    0.0000000    0.0000000    0.0000000
H        4.2398145579     0.0266106246     0.7704872214  0.00    0.0000000    0.0000000    0.0000000
H        4.1447336724     0.7096248854    -0.8811781490  0.00    0.0000000    0.0000000    0.0000000
O       -0.8650238034    -0.7987481541     0.5853646450  0.00    0.0000000    0.0000000    0.0000000
H        0.8168150151    -0.3352018646     1.0492227368  0.00    0.0000000    0.0000000    0.0000000
C       -1.4908119499     0.0659787088    -0.3483392482  0.00    0.0000000    0.0000000    0.0000000
C       -1.0624282494    -1.2833828806    -0.7394420550  0.00    0.0000000    0.0000000    0.0000000
H       -0.1623390030    -1.3569388128    -1.3330749176  0.00    0.0000000    0.0000000    0.0000000
H       -1.8027201814    -2.0663514749    -0.8229722887  0.00    0.0000000    0.0000000    0.0000000
H       -0.9025140530     0.9171175353    -0.6653049253  0.00    0.0000000    0.0000000    0.0000000
C       -2.8941934338     0.3283132442    -0.0897435426  0.00    0.0000000    0.0000000    0.0000000
N       -4.0027813497     0.5392091388     0.1065491658  0.00    0.0000000    0.0000000    0.0000000
16
E =   186.000000000000
C        2.2539099329     0.3092584722     0.0180376065  0.00    0.0000000    0.0000000    0.0000000
O        1.7621428337    -0.1088573525     1.1826884561  0.00    0.0000000    0.0000000    0.0000000
O        1.5788821137     0.3698258953    -0.9841839294  0.00    0.0000000    0.0000000    0.0000000
C        3.6952856352     0.7069778738     0.1038450461  0.00    0.0000000    0.0000000    0.0000000
H        3.7493475760     1.7039253034     0.5433959973  0.00    0.0000000    0.0000000    0.0000000
H        4.2412646065     0.0255341662     0.7516542873  0.00    0.0000000    0.0000000    0.0000000
H        4.1311372721     0.7316702055    -0.8894638130  0.00    0.0000000    0.0000000    0.0000000
O       -0.8651789998    -0.8031869496     0.5906407406  0.00    0.0000000    0.0000000    0.0000000
H        0.8198756637    -0.3467413845     1.0520445115  0.00    0.0000000    0.0000000    0.0000000
C       -1.4849051859     0.0608944423    -0.3478201822  0.00    0.0000000    0.0000000    0.0000000
C       -1.0616860309    -1.2917990614    -0.7328212099  0.00    0.0000000    0.0000000    0.0000000
H       -0.1605758420    -1.3717391215    -1.3241494473  0.00    0.0000000    0.0000000    0.0000000
H       -1.8051363992    -2.0718913335    -0.8152969339  0.00    0.0000000    0.0000000    0.0000000
H       -0.8917234920     0.9078301927    -0.6665938693  0.00    0.0000000    0.0000000    0.0000000
C       -2.8875352243     0.3312568169    -0.0938397113  0.00    0.0000000    0.0000000    0.0000000
N       -3.9954199253     0.5497095774     0.0982179287  0.00    0.0000000    0.0000000    0.0000000
16
E =   187.000000000000
C        2.2495276039     0.3110413919     0.0178843582  0.00    0.0000000    0.0000000    0.0000000
O        1.7657044650    -0.1197315060     1.1812124018  0.00    0.0000000    0.0000000    0.0000000
O        1.5689657588     0.3780128677    -0.9801336672  0.00    0.0000000    0.0000000    0.0000000
C        3.6896646016     0.7137742360     0.0995370583  0.00    0.0000000    0.0000000    0.0000000
H        3.7427617021     1.7036168812     0.5551535243  0.00    0.0000000    0.0000000    0.0000000
H        4.2431647242     0.0241392660     0.7322507581  0.00    0.0000000    0.0000000    0.0000000
H        4.1180302645     0.7562986066    -0.8964668690  0.00    0.0000000    0.0000000    0.0000000
O       -0.8655312944    -0.8071586782     0.5957490540  0.00    0.0000000    0.0000000    0.0000000
H        0.8230991262    -0.3581447258     1.0540568681  0.00    0.0000000    0.0000000    0.0000000
C       -1.4796503857     0.0561196045    -0.3472553744  0.00    0.0000000    0.0000000    0.0000000
C       -1.0614005706    -1.2997726548    -0.7262961803  0.00    0.0000000    0.0000000    0.0000000
H       -0.1594339183    -1.3858898865    -1.3155031644  0.00    0.0000000    0.0000000    0.0000000
H       -1.8078554568    -2.0771408181    -0.8075139175  0.00    0.0000000    0.0000000    0.0000000
H       -0.8818074107     0.8989574240    -0.6679170087  0.00    0.0000000    0.0000000    0.0000000
C       -2.8815125687     0.3340902647    -0.0976572489  0.00    0.0000000    0.0000000    0.0000000
N       -3.9886476833     0.5596666375     0.0902842369  0.00    0.0000000    0.0000000    0.0000000
16
E =   188.000000000000
C        2.2457625224     0.3125435945     0.0176693570  0.00    0.0000000    0.0000000    0.0000000
O        1.7689254332    -0.1291425448     1.1797386927  0.00    0.0000000    0.0000000    0.0000000
O        1.5605089723     0.3840400286    -0.9768227737  0.00    0.0000000    0.0000000    0.0000000
C        3.6844816008     0.7206487856     0.0961806933  0.00    0.0000000    0.0000000    0.0000000
H        3.7368581710     1.7012585334     0.5709716602  0.00    0.0000000    0.0000000    0.0000000
H        4.2456485423     0.0214200427     0.7111664451  0.00    0.0000000    0.0000000    0.0000000
H        4.1050856618     0.7841619724    -0.9017574999  0.00    0.0000000    0.0000000    0.0000000
O       -0.8658519167    -0.8106360708     0.6001257759  0.00    0.0000000    0.0000000    0.0000000
H        0.8261917572    -0.3685297786     1.0554724007  0.00    0.0000000    0.0000000    0.0000000
C       -1.4750538086     0.0519543394    -0.3467953522  0.00    0.0000000    0.0000000    0.0000000
C       -1.0615987602    -1.3067979788    -0.7205492215  0.00    0.0000000    0.0000000    0.0000000
H       -0.1590648536    -1.3985310014    -1.3080685170  0.00    0.0000000    0.0000000    0.0000000
H       -1.8108573500    -2.0815945093    -0.8004645108  0.00    0.0000000    0.0000000    0.0000000
H       -0.8728190376     0.8909173093    -0.6692736161  0.00    0.0000000    0.0000000    0.0000000
C       -2.8761175792     0.3366949097    -0.1008750147  0.00    0.0000000    0.0000000    0.0000000
N       -3.9825278844     0.5685997940     0.0833986353  0.00    0.0000000    0.0000000    0.0000000
16
E =   189.000000000000
C        2.2426545373     0.3138218209     0.0173285824  0.00    0.0000000    0.0000000    0.0000000
O        1.7715608215    -0.1370703382     1.1782560173  0.00    0.0000000    0.0000000    0.0000000
O        1.5539731353     0.3879921686    -0.9745637738  0.00    0.0000000    0.0000000    0.0000000
C        3.6797380261     0.7277135336     0.0939349420  0.00    0.0000000    0.0000000    0.0000000
H        3.7312053341     1.6976770948     0.5907415433  0.00    0.0000000    0.0000000    0.0000000
H        4.2485469092     0.0172995879     0.6893805363  0.00    0.0000000    0.0000000    0.0000000
H        4.0927535155     0.8148665262    -0.9056296934  0.00    0.0000000    0.0000000    0.0000000
O       -0.8662007708    -0.8138380814     0.6038128940  0.00    0.0000000    0.0000000    0.0000000
H        0.8289709988    -0.3780912352     1.0561796178  0.00    0.0000000    0.0000000    0.0000000
C       -1.4711894835     0.0482168799    -0.3464359216  0.00    0.0000000    0.0000000    0.0000000
C       -1.0621604643    -1.3131338099    -0.7156327511  0.00    0.0000000    0.0000000    0.0000000
H       -0.1592236092    -1.4099760434    -1.3018292534  0.00    0.0000000    0.0000000    0.0000000
H       -1.8140223048    -2.0855694776    -0.7942050177  0.00    0.0000000    0.0000000    0.0000000
H       -0.8652609617     0.8837997525    -0.6706359585  0.00    0.0000000    0.0000000    0.0000000
C       -2.8714780187     0.3391502882    -0.1034936292  0.00    0.0000000    0.0000000    0.0000000
N       -3.9771708071     0.5768314546     0.0778109534  0.00    0.0000000    0.0000000    0.0000000
16
E =   190.000000000000
C        2.2403761334     0.3149308702     0.0168602752  0.00    0.0000000    0.0000000    0.0000000
O        1.7736361067    -0.1435772560     1.1765620205  0.00    0.0000000    0.0000000    0.0000000
O        1.5496389335     0.3899793645    -0.9734898477  0.00    0.0000000    0.0000000    0.0000000
C        3.6755795731     0.7350257593     0.0930649133  0.00    0.0000000    0.0000000    0.0000000
H        3.7261413560     1.6926445500     0.6134954173  0.00    0.0000000    0.0000000    0.0000000
H        4.2517106293     0.0129951049     0.6674409036  0.00    0.0000000    0.0000000    0.0000000
H        4.0813198106     0.8475486371    -0.9069612484  0.00    0.0000000    0.0000000    0.0000000
O       -0.8666368936    -0.8166962108     0.6067706673  0.00    0.0000000    0.0000000    0.0000000
H        0.8314447902    -0.3867709721     1.0558419710  0.00    0.0000000    0.0000000    0.0000000
C       -1.4682751278     0.0447655872    -0.3462037026  0.00    0.0000000    0.0000000    0.0000000
C       -1.0633465069    -1.3188425510    -0.7114621372  0.00    0.0000000    0.0000000    0.0000000
H       -0.1603317809    -1.4202740977    -1.2967995959  0.00    0.0000000    0.0000000    0.0000000
H       -1.8175705666    -2.0891526935    -0.7885120078  0.00    0.0000000    0.0000000    0.0000000
H       -0.8593685145     0.8774208954    -0.6721582456  0.00    0.0000000    0.0000000    0.0000000
C       -2.8677050865     0.3413419837    -0.1054229629  0.00    0.0000000    0.0000000    0.0000000
N       -3.9725975002     0.5844156544     0.0735667256  0.00    0.0000000    0.0000000    0.0000000
16
E =   191.000000000000
C        2.2386053751     0.3159553988     0.0163848992  0.00    0.0000000    0.0000000    0.0000000
O        1.7750553175    -0.1484071403     1.1750466408  0.00    0.0000000    0.0000000    0.0000000
O        1.5468480799     0.3902865410    -0.9732670810  0.00    0.0000000    0.0000000    0.0000000
C        3.6719015352     0.7421645359     0.0931925870  0.00    0.0000000    0.0000000    0.0000000
H        3.7219269483     1.6859998508     0.6382628663  0.00    0.0000000    0.0000000    0.0000000
H        4.2550520103     0.0081800419     0.6452411645  0.00    0.0000000    0.0000000    0.0000000
H        4.0704904641     0.8811039099    -0.9063613803  0.00    0.0000000    0.0000000    0.0000000
O       -0.8670089216    -0.8193430964     0.6088521529  0.00    0.0000000    0.0000000    0.0000000
H        0.8334813911    -0.3942301479     1.0549509949  0.00    0.0000000    0.0000000    0.0000000
C       -1.4659490558     0.0416484924    -0.3463070266  0.00    0.0000000    0.0000000    0.0000000
C       -1.0650596067    -1.3240459505    -0.7081773560  0.00    0.0000000    0.0000000    0.0000000
H       -0.1622515286    -1.4297207909    -1.2931477814  0.00    0.0000000    0.0000000    0.0000000
H       -1.8215311019    -2.0923445005    -0.7834866234  0.00    0.0000000    0.0000000    0.0000000
H       -0.8544067403     0.8715629337    -0.6741717497  0.00    0.0000000    0.0000000    0.0000000
C       -2.8644400918     0.3433949628    -0.1067725339  0.00    0.0000000    0.0000000    0.0000000
N       -3.9684971219     0.5912573947     0.0707495839  0.00    0.0000000    0.0000000    0.0000000
16
E =   192.000000000000
C        2.2370290635     0.3169813895     0.0159903690  0.00    0.0000000    0.0000000    0.0000000
O        1.7758370905    -0.1518475150     1.1738325444  0.00    0.0000000    0.0000000    0.0000000
O        1.5449498502     0.3894685696    -0.9735704173  0.00    0.0000000    0.0000000    0.0000000
C        3.6684396814     0.7491061466     0.0938998734  0.00    0.0000000    0.0000000    0.0000000
H        3.7185035705     1.6780566181     0.6637732372  0.00    0.0000000    0.0000000    0.0000000
H        4.2582932298     0.0032796028     0.6227821766  0.00    0.0000000    0.0000000    0.0000000
H        4.0598658298     0.9147277042    -0.9043156380  0.00    0.0000000    0.0000000    0.0000000
O       -0.8672490819    -0.8220567923     0.6102071940  0.00    0.0000000    0.0000000    0.0000000
H        0.8350769114    -0.4007644856     1.0538309140  0.00    0.0000000    0.0000000    0.0000000
C       -1.4638612670     0.0386608171    -0.3467327393  0.00    0.0000000    0.0000000    0.0000000
C       -1.0671252289    -1.3290261565    -0.7056518716  0.00    0.0000000    0.0000000    0.0000000
H       -0.1647789835    -1.4388100865    -1.2906039533  0.00    0.0000000    0.0000000    0.0000000
H       -1.8258808671    -2.0952755206    -0.7791055744  0.00    0.0000000    0.0000000    0.0000000
H       -0.8497879670     0.8659218609    -0.6765711402  0.00    0.0000000    0.0000000    0.0000000
C       -2.8613342609     0.3454159934    -0.1077234186  0.00    0.0000000    0.0000000    0.0000000
N       -3.9644841639     0.5977343364     0.0690698711  0.00    0.0000000    0.0000000    0.0000000
16
E =   193.000000000000
C        2.2356393242     0.3180290797     0.0156808081  0.00    0.0000000    0.0000000    0.0000000
O        1.7760955577    -0.1540256588     1.1728965788  0.00    0.0000000    0.0000000    0.0000000
O        1.5438224060     0.3878252045    -0.9742520090  0.00    0.0000000    0.0000000    0.0000000
C        3.6652585054     0.7556076684     0.0950057152  0.00    0.0000000    0.0000000    0.0000000
H        3.7160799790     1.6686361547     0.6898427084  0.00    0.0000000    0.0000000    0.0000000
H        4.2614823465    -0.0020183834     0.5998194835  0.00    0.0000000    0.0000000    0.0000000
H        4.0493570043     0.9482050558    -0.9011457294  0.00    0.0000000    0.0000000    0.0000000
O       -0.8673865662    -0.8247376057     0.6109597974  0.00    0.0000000    0.0000000    0.0000000
H        0.8362860145    -0.4063030772     1.0525881456  0.00    0.0000000    0.0000000    0.0000000
C       -1.4620314693     0.0358300805    -0.3473918125  0.00    0.0000000    0.0000000    0.0000000
C       -1.0694248013    -1.3337197029    -0.7037523457  0.00    0.0000000    0.0000000    0.0000000
H       -0.1677040213    -1.4473938905    -1.2889725323  0.00    0.0000000    0.0000000    0.0000000
H       -1.8303727027    -2.0979783363    -0.7753036804  0.00    0.0000000    0.0000000    0.0000000
H       -0.8456387977     0.8605585817    -0.6792274603  0.00    0.0000000    0.0000000    0.0000000
C       -2.8584253603     0.3473362124    -0.1083577959  0.00    0.0000000    0.0000000    0.0000000
N       -3.9606572334     0.6037405681     0.0682932808  0.00    0.0000000    0.0000000    0.0000000
16
E =   194.000000000000
C        2.2349711040     0.3190169462     0.0155082095  0.00    0.0000000    0.0000000    0.0000000
O        1.7756545825    -0.1535182702     1.1727194491  0.00    0.0000000    0.0000000    0.0000000
O        1.5439710615     0.3860469741    -0.9751838789  0.00    0.0000000    0.0000000    0.0000000
C        3.6638442749     0.7587135400     0.0959325868  0.00    0.0000000    0.0000000    0.0000000
H        3.7187836598     1.6532797565     0.7171463592  0.00    0.0000000    0.0000000    0.0000000
H        4.2648642701    -0.0125263230     0.5736783394  0.00    0.0000000    0.0000000    0.0000000
H        4.0400043639     0.9792834273    -0.8971415491  0.00    0.0000000    0.0000000    0.0000000
O       -0.8673739821    -0.8260535681     0.6110872874  0.00    0.0000000    0.0000000    0.0000000
H        0.8366381265    -0.4084223241     1.0517977697  0.00    0.0000000    0.0000000    0.0000000
C       -1.4612547759     0.0340846950    -0.3481094701  0.00    0.0000000    0.0000000    0.0000000
C       -1.0711283738    -1.3365590746    -0.7026894094  0.00    0.0000000    0.0000000    0.0000000
H       -0.1700286309    -1.4526592885    -1.2883046506  0.00    0.0000000    0.0000000    0.0000000
H       -1.8333593452    -2.0996609207    -0.7726620040  0.00    0.0000000    0.0000000    0.0000000
H       -0.8436989098     0.8572541849    -0.6815159799  0.00    0.0000000    0.0000000    0.0000000
C       -2.8569336212     0.3482567430    -0.1086423923  0.00    0.0000000    0.0000000    0.0000000
N       -3.9585840020     0.6068421556     0.0683272058  0.00    0.0000000    0.0000000    0.0000000
16
E =   195.000000000000
C        2.2341621314     0.3202385224     0.0153453725  0.00    0.0000000    0.0000000    0.0000000
O        1.7756575719    -0.1538523186     1.1722977995  0.00    0.0000000    0.0000000    0.0000000
O        1.5432344584     0.3861232098    -0.9754467270  0.00    0.0000000    0.0000000    0.0000000
C        3.6626547868     0.7609816698     0.0962418396  0.00    0.0000000    0.0000000    0.0000000
H        3.7226761226     1.6369720292     0.7433578001  0.00    0.0000000    0.0000000    0.0000000
H        4.2680488069    -0.0239479561     0.5466707483  0.00    0.0000000    0.0000000    0.0000000
H        4.0306086865     1.0090575867    -0.8936795523  0.00    0.0000000    0.0000000    0.0000000
O       -0.8674218343    -0.8270724001     0.6118361232  0.00    0.0000000    0.0000000    0.0000000
H        0.8372033907    -0.4106587546     1.0511859801  0.00    0.0000000    0.0000000    0.0000000
C       -1.4603785708     0.0321474667    -0.3488108318  0.00    0.0000000    0.0000000    0.0000000
C       -1.0724637537    -1.3398046607    -0.7008605718  0.00    0.0000000    0.0000000    0.0000000
H       -0.1717812715    -1.4585208031    -1.2866417758  0.00    0.0000000    0.0000000    0.0000000
H       -1.8358514181    -2.1019304070    -0.7690543019  0.00    0.0000000    0.0000000    0.0000000
H       -0.8416278494     0.8536708192    -0.6840826507  0.00    0.0000000    0.0000000    0.0000000
C       -2.8554508495     0.3490422806    -0.1094014825  0.00    0.0000000    0.0000000    0.0000000
N       -3.9565728196     0.6099354355     0.0674698847  0.00    0.0000000    0.0000000    0.0000000
16
E =   196.000000000000
C        2.2332669496     0.3217218058     0.0152356469  0.00    0.0000000    0.0000000    0.0000000
O        1.7759804531    -0.1550365000     1.1715798742  0.00    0.0000000    0.0000000    0.0000000
O        1.5419378979     0.3879146918    -0.9752382464  0.00    0.0000000    0.0000000    0.0000000
C        3.6616540424     0.7627269315     0.0962147126  0.00    0.0000000    0.0000000    0.0000000
H        3.7276595907     1.6198258767     0.7672716573  0.00    0.0000000    0.0000000    0.0000000
H        4.2707073369    -0.0346726717     0.5193457437  0.00    0.0000000    0.0000000    0.0000000
H        4.0214494132     1.0369442236    -0.8897176819  0.00    0.0000000    0.0000000    0.0000000
O       -0.8675203917    -0.8278789703     0.6130250918  0.00    0.0000000    0.0000000    0.0000000
H        0.8379059266    -0.4131927641     1.0504939601  0.00    0.0000000    0.0000000    0.0000000
C       -1.4594636942     0.0298764714    -0.3496151108  0.00    0.0000000    0.0000000    0.0000000
C       -1.0737981891    -1.3435898334    -0.6982773274  0.00    0.0000000    0.0000000    0.0000000
H       -0.1735129997    -1.4653404530    -1.2840778595  0.00    0.0000000    0.0000000    0.0000000
H       -1.8383466644    -2.1047508332    -0.7643117018  0.00    0.0000000    0.0000000    0.0000000
H       -0.8394340594     0.8494808595    -0.6871760649  0.00    0.0000000    0.0000000    0.0000000
C       -2.8539113891     0.3497194832    -0.1105438507  0.00    0.0000000    0.0000000    0.0000000
N       -3.9544776594     0.6131834759     0.0659721448  0.00    0.0000000    0.0000000    0.0000000
16
E =   197.000000000000
C        2.2326418476     0.3231962984     0.0151470634  0.00    0.0000000    0.0000000    0.0000000
O        1.7766712542    -0.1562842626     1.1709105022  0.00    0.0000000    0.0000000    0.0000000
O        1.5403462966     0.3912810837    -0.9745076533  0.00    0.0000000    0.0000000    0.0000000
C        3.6615974488     0.7623797226     0.0954524833  0.00    0.0000000    0.0000000    0.0000000
H        3.7354141000     1.6000836371     0.7896189658  0.00    0.0000000    0.0000000    0.0000000
H        4.2731800512    -0.0475740489     0.4907626139  0.00    0.0000000    0.0000000    0.0000000
H        4.0131622931     1.0617953470    -0.8860338037  0.00    0.0000000    0.0000000    0.0000000
O       -0.8676730131    -0.8275882313     0.6146874083  0.00    0.0000000    0.0000000    0.0000000
H        0.8386093745    -0.4146440286     1.0502393391  0.00    0.0000000    0.0000000    0.0000000
C       -1.4589830224     0.0281290228    -0.3502179492  0.00    0.0000000    0.0000000    0.0000000
C       -1.0743659767    -1.3465528664    -0.6952486673  0.00    0.0000000    0.0000000    0.0000000
H       -0.1741974787    -1.4706448605    -1.2807503167  0.00    0.0000000    0.0000000    0.0000000
H       -1.8394541455    -2.1073477265    -0.7592993948  0.00    0.0000000    0.0000000    0.0000000
H       -0.8382258666     0.8462802676    -0.6899320314  0.00    0.0000000    0.0000000    0.0000000
C       -2.8531388695     0.3497983742    -0.1120115955  0.00    0.0000000    0.0000000    0.0000000
N       -3.9534257745     0.6149003633     0.0637115655  0.00    0.0000000    0.0000000    0.0000000
16
E =   198.000000000000
C        2.2323393329     0.3246493224     0.0151113190  0.00    0.0000000    0.0000000    0.0000000
O        1.7778551350    -0.1577794689     1.1702346661  0.00    0.0000000    0.0000000    0.0000000
O        1.5383072241     0.3967843569    -0.9730464723  0.00    0.0000000    0.0000000    0.0000000
C        3.6627127246     0.7594543596     0.0937673408  0.00    0.0000000    0.0000000    0.0000000
H        3.7461971369     1.5779691293     0.8091266950  0.00    0.0000000    0.0000000    0.0000000
H        4.2752697923    -0.0627538465     0.4617392248  0.00    0.0000000    0.0000000    0.0000000
H        4.0063287490     1.0821284284    -0.8830306761  0.00    0.0000000    0.0000000    0.0000000
O       -0.8678813669    -0.8259215932     0.6169327409  0.00    0.0000000    0.0000000    0.0000000
H        0.8393144494    -0.4148093743     1.0504789577  0.00    0.0000000    0.0000000    0.0000000
C       -1.4589977540     0.0269875673    -0.3506229455  0.00    0.0000000    0.0000000    0.0000000
C       -1.0740017305    -1.3486088256    -0.6916091278  0.00    0.0000000    0.0000000    0.0000000
H       -0.1735925092    -1.4742843440    -1.2764431950  0.00    0.0000000    0.0000000    0.0000000
H       -1.8388597720    -2.1097948273    -0.7538362035  0.00    0.0000000    0.0000000    0.0000000
H       -0.8381843984     0.8442085834    -0.6924029730  0.00    0.0000000    0.0000000    0.0000000
C       -2.8532841763     0.3491520218    -0.1139028902  0.00    0.0000000    0.0000000    0.0000000
N       -3.9536575879     0.6147964046     0.0604996791  0.00    0.0000000    0.0000000    0.0000000
16
E =   199.000000000000
C        2.2325957283     0.3258211412     0.0151118999  0.00    0.0000000    0.0000000    0.0000000
O        1.7796117408    -0.1592654582     1.1697264563  0.00    0.0000000    0.0000000    0.0000000
O        1.5360357037     0.4042466136    -0.9708212022  0.00    0.0000000    0.0000000    0.0000000
C        3.6653589347     0.7532392405     0.0909531532  0.00    0.0000000    0.0000000    0.0000000
H        3.7600874248     1.5541012065     0.8243324798  0.00    0.0000000    0.0000000    0.0000000
H        4.2769088040    -0.0805100549     0.4339475035  0.00    0.0000000    0.0000000    0.0000000
H        4.0018852471     1.0956605607    -0.8813632823  0.00    0.0000000    0.0000000    0.0000000
O       -0.8681650979    -0.8223976630     0.6197403821  0.00    0.0000000    0.0000000    0.0000000
H        0.8399945395    -0.4130349662     1.0515027558  0.00    0.0000000    0.0000000    0.0000000
C       -1.4597765737     0.0270186930    -0.3506248520  0.00    0.0000000    0.0000000    0.0000000
C       -1.0722832473    -1.3488723920    -0.6876169918  0.00    0.0000000    0.0000000    0.0000000
H       -0.1711345668    -1.4747118554    -1.2713083149  0.00    0.0000000    0.0000000    0.0000000
H       -1.8358080557    -2.1115013859    -0.7485486913  0.00    0.0000000    0.0000000    0.0000000
H       -0.8399412564     0.8443025252    -0.6939668070  0.00    0.0000000    0.0000000    0.0000000
C       -2.8548374236     0.3475319517    -0.1161449818  0.00    0.0000000    0.0000000    0.0000000
N       -3.9558248941     0.6118984298     0.0563194605  0.00    0.0000000    0.0000000    0.0000000
16
E =   200.000000000000
C        2.2332284034     0.3265158096     0.0152949456  0.00    0.0000000    0.0000000    0.0000000
O        1.7807832702    -0.1584408524     1.1701885879  0.00    0.0000000    0.0000000    0.0000000
O        1.5345001882     0.4102230565    -0.9686433418  0.00    0.0000000    0.0000000    0.0000000
C        3.6688635095     0.7447819515     0.0876494552  0.00    0.0000000    0.0000000    0.0000000
H        3.7755115498     1.5295265073     0.8360403402  0.00    0.0000000    0.0000000    0.0000000
H        4.2772910265    -0.0998610324     0.4080725636  0.00    0.0000000    0.0000000    0.0000000
H        3.9999245352     1.1034970856    -0.8805878314  0.00    0.0000000    0.0000000    0.0000000
O       -0.8683449576    -0.8181682660     0.6218142657  0.00    0.0000000    0.0000000    0.0000000
H        0.8400137284    -0.4086492889     1.0535150675  0.00    0.0000000    0.0000000    0.0000000
C       -1.4610631558     0.0285202860    -0.3501224145  0.00    0.0000000    0.0000000    0.0000000
C       -1.0693850031    -1.3466065516    -0.6851668951  0.00    0.0000000    0.0000000    0.0000000
H       -0.1671547522    -1.4705304540    -1.2675865138  0.00    0.0000000    0.0000000    0.0000000
H       -1.8307411610    -2.1113757444    -0.7462370113  0.00    0.0000000    0.0000000    0.0000000
H       -0.8430619220     0.8471342601    -0.6935370984  0.00    0.0000000    0.0000000    0.0000000
C       -2.8573649636     0.3452309295    -0.1178067675  0.00    0.0000000    0.0000000    0.0000000
N       -3.9593901689     0.6064653947     0.0528578604  0.00    0.0000000    0.0000000    0.0000000
