48
 Sum of electronic and thermal Free Energies=        -1130.909056
C -1.0782781346 0.8662062459 -0.0895942226
C 0.1568206441 1.4369030638 -0.2150057231
C -1.5120829017 -0.3586092241 0.6014463535
C -2.8800651024 -0.5516224862 0.3095555589
N -3.3068663059 0.4628287069 -0.5341397569
C -2.3115097607 1.3904276871 -0.7845175042
C -0.9097742252 -1.226787398 1.5049425645
C -1.6333926148 -2.2841063629 2.0629780683
C -2.9800314757 -2.4735816763 1.7244918427
C -3.6223220733 -1.5894986674 0.8424119904
O -2.4545994861 2.3612186464 -1.4967448076
C 1.3986219317 0.6789598323 0.0706437296
C 2.453264945 1.3415896835 0.6933051463
C 0.2972632104 2.9233515554 -0.5626668656
C 1.5809608949 -0.6983085658 -0.3260968191
C 2.7211810678 -1.4100064246 0.150722055
C 3.6951936637 -0.7262585042 0.9260377671
C 3.5855577438 0.6210642192 1.1441257065
C 0.706851037 -1.3812496816 -1.21663329
C 0.909045243 -2.6986239281 -1.5483131488
C 1.9986829075 -3.4201447514 -1.0090914852
C 2.8912992891 -2.7807360446 -0.1869166668
C -0.5453168595 3.8077241312 0.3737178491
C 1.7626146408 3.3692369325 -0.4972305844
H 0.1354434246 -1.0984150929 1.7868005955
H -1.130745148 -2.9552269186 2.7579999251
H -4.6780561429 -1.7360626613 0.612377579
H -0.0936259368 3.0648348883 -1.5833036887
H 4.5602732521 -1.2807144152 1.2982529309
H 4.3766560317 1.1599900698 1.6715595954
H -0.1334091568 -0.8448062893 -1.6541722233
H 0.2220309849 -3.1908256719 -2.2397607466
H 2.1399187498 -4.471588105 -1.267770723
H 3.7616385433 -3.3110173459 0.2079131991
H -0.4054828995 4.8665572564 0.1084899709
H -0.2491420442 3.6784053359 1.4259067683
H -1.6133941996 3.5880471606 0.2866573604
H 1.8078892425 4.4676390056 -0.539203724
H 2.3253257661 2.989607428 -1.365306878
C 2.4216190831 2.8435077903 0.7779220597
H 1.8695218315 3.1885886816 1.6684651482
H 3.4482230933 3.2246026185 0.8831480625
O -3.7478836479 -3.4733607306 2.2051678706
C -3.1887522299 -4.395532538 3.0997790572
H -2.839793188 -3.9080131641 4.0267257215
H -3.982605962 -5.1091286531 3.3520666758
H -2.3449794692 -4.9452132256 2.6474793153
H -4.240558087 0.5716752174 -0.9048193596