42
 Sum of electronic and thermal Free Energies=        -1069.420505
C 1.3551581211 0.1806820997 0.0673850381
C 0.2988084523 1.0299577348 -0.0865065343
C 0.4006614029 2.554908353 -0.1792486129
C -0.9885245436 3.0372257303 0.3122664251
C -1.8672480638 1.8302195738 0.2120634418
C -1.1318922515 0.6861385061 -0.0583898669
C 2.7646020534 0.3566140522 -0.298755725
C 3.4845540349 -0.7245477992 0.252783026
N 2.6087766124 -1.5359853809 0.9571735498
C 1.2970809193 -1.0946820211 0.8731647003
C -3.2642650778 1.7936690126 0.3493402918
C -3.9251232245 0.5955174644 0.164086371
C -3.2229133876 -0.5844519035 -0.2510195394
C -1.8046854421 -0.5337383515 -0.4028165984
C -3.9190042088 -1.7831099875 -0.561301969
C -3.248151842 -2.8695800636 -1.063981144
C -1.8568818243 -2.7936167733 -1.2979294198
C -1.1555309199 -1.6595186846 -0.9711064661
C 3.4218326533 1.2325403464 -1.1621282704
C 4.7894796303 1.0735723128 -1.3956384899
C 5.4934435148 0.0290679948 -0.7932064523
C 4.8447538912 -0.8957071399 0.029073307
O 0.3629874193 -1.6116844798 1.4396002414
C 1.5096707132 3.2057176701 0.647167342
H 0.5111724613 2.839244885 -1.2420564708
H -1.3808400308 3.883653101 -0.2714976556
H -0.9165298192 3.3788244064 1.3587664296
H -3.8233100337 2.6958990154 0.6036489707
H -5.0005893796 -1.8206543698 -0.4150631251
H -3.7934675011 -3.7833597027 -1.3078221659
H -1.3353960106 -3.6425265334 -1.744450307
H -0.0883152561 -1.6087068498 -1.1783862836
H 2.8747020545 2.0326946379 -1.6638133117
H 5.3089282795 1.7663979822 -2.0600011708
H 6.5633669512 -0.0818759626 -0.9816395038
H 5.3868936268 -1.7339368634 0.4705974331
H 1.3826647837 4.2987922209 0.6328696381
H 2.5192435154 2.9836698829 0.2872008331
H 1.4477203009 2.8704716701 1.6938385609
C -5.3520136071 0.5518377516 0.3375881661
N -6.5007097824 0.5206360198 0.47827275
H 2.8589637546 -2.3575270475 1.4898028368