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mech qchem semiP prop #BEGIN PCtalk RunInitializeJob OPT HF 3-21G(*) EndStep RunMechanics MMFF94 EXTEND NO_PROPARC NO_NEG_HESS FREQ SECOND PRINTLEV=0 EndStep MarkArchiveIncomplete CopyArchiveToPreviousArchive RunQChem OPT HF 3-21G(*) EndStep RunSemiempirical AM1 ONLYPROPIN EndStep RunProperty OPT HF 3-21G(*) EndStep UpdateGraphics # Molecule Mode: 'Pending' [3] Input ÿÿÿÿÿÿÿÿÿÿÿÿIGeometryÿÿÿÿÿÿÿÿÿÿÿÿrCalculationsÿÿÿÿÿÿÿÿÿÿÿÿ!Graphics ÿÿÿÿðJ ;ÅðJ ;Å8 1 14 19 1 15 20 1 15 25 1 15 17 1 15 19 1 16 21 1 16 18 1 16 17 1 18 22 1 19 23 1 19 26 1 5 14 1 27 28 1 27 29 1 27 30 1 5 27 1 31 32 1 1 31 2 33 34 1 33 35 1 31 33 1 33 18 1 36 37 1 2 36 1 38 39 1 17 38 1 40 41 1 40 42 1 16 40 1 43 44 1 43 45 1 40 43 1 38 43 1 46 47 1 46 48 1 46 49 1 17 46 1 50 51 1 38 50 1 52 53 1 52 54 1 50 52 1 55 56 1 52 55 1 57 58 1 57 59 1 55 57 1 55 60 1 61 62 1 61 63 1 61 64 1 50 61 1 65 66 1 57 65 1 67 68 1 67 69 1 67 70 1 65 67 1 71 72 1 71 73 1 71 74 1 65 71 1 ENDHESS BEGINPROPIN ENDPROPIN 1 1.330832355 -3.684751465 0.597663008 1 2.198416248 -3.427994894 -0.913548455 8 6.776682553 -3.583313848 4.228152119 1 6.773658369 -3.482333572 5.195377072 6 -1.360124333 0.190477850 -0.512696557 1 -1.954933531 -0.232328003 0.311581057 6 -0.070294852 -1.716316975 -1.467159395 1 -0.296519290 -2.787030209 -1.497991916 1 0.649185722 -1.507869723 -2.266893635 6 -1.337860303 -0.87 ½Bond39 ½Bond14 ½Bond15 ½Bond40 ! ½Bond41 " ½Bond43  ½Bond44  ½Bond1#$ ½Bond33# ½Bond5%& ½Bond46% ½Bond31'( ½Bond47') ½Bond49' ½Bond27*+ ½Bond50*, ½Bond52'* ½Bond53%* ½Bond42-. ½Bond48-/ ½Bond51-0 ½Bond54- ½Bond5512 ½Bond57%1 ½Bond4534 ½Bond5935 ½Bond6013 ½Bond6167 ½Bond6336 ½Bond5889 ½Bond658: ½Bond6668 ½Bond706; ½Bond30<= ½Bond62<> ½Bond67<? 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