45
 Sum of electronic and thermal Free Energies=        -1091.665175
C -1.5296984545 -0.1007343395 -0.0370902316
C -0.4183312758 -0.8741695728 0.1114449386
C -0.457338575 -2.3923729633 0.193323528
C 0.7996748865 -2.7899409901 -0.6145094331
C 1.7061016757 -1.604032978 -0.4322924047
C 1.0019742785 -0.5111715829 0.0468259247
C -2.9456791958 -0.4845803784 0.0922987164
C -3.7182379919 0.610061273 -0.358199002
N -2.8682891541 1.6255867316 -0.7650539115
C -1.5316942654 1.2850324292 -0.6192040388
C 3.0893682325 -1.5587712782 -0.6866018096
C 3.7786158351 -0.3962084255 -0.3990530314
C 3.1149268705 0.7183060806 0.2241708495
C 1.7143056434 0.6580113414 0.4719379629
C 3.8549074762 1.8541500623 0.6397398712
C 3.2391932926 2.8748439617 1.3242315475
C 1.8644186214 2.7878172635 1.6321305511
C 1.1215034814 1.7099318413 1.212946746
C -3.6098180267 -1.6057263515 0.589937239
C -5.0080247076 -1.6363645158 0.6008942504
C -5.7465743362 -0.5507208467 0.1322310143
C -5.106416092 0.5946307265 -0.3490956226
O -0.610791417 1.9804852309 -0.9837087639
C -0.3800444367 -2.8924709353 1.6401013118
H -1.3680022654 -2.7802731897 -0.2837374545
H 0.5458868284 -2.9265748189 -1.6791516994
H 1.2595424836 -3.7270361619 -0.2634938957
H 3.5898543451 -2.4347817676 -1.0985500204
H 4.9222619196 1.8908722428 0.422251223
H 3.8164892719 3.7435813101 1.6475392997
H 1.3859305609 3.5834065082 2.2072417763
H 0.0650723785 1.6460937034 1.4685006834
H -3.0580522501 -2.4592894093 0.9825394609
H -5.5232213508 -2.518386463 0.9858891327
H -6.8379424413 -0.5884158231 0.1475733063
H -5.679512175 1.4530115042 -0.7049505544
H -0.4180046807 -3.9919342731 1.6719737037
H -1.2093041072 -2.500564165 2.2468648387
H 0.5600585591 -2.5659014601 2.1109389159
O 5.0919983717 -0.2272395557 -0.6206838722
C 5.830753716 -1.2654007337 -1.2062741105
H 5.4384109802 -1.5287551904 -2.2032531663
H 6.858606827 -0.89852334 -1.3111207394
H 5.8346060824 -2.1683814457 -0.572063613
H -3.1492233292 2.4954364542 -1.195379667