ࡱ> )uutttttttu u u u u uuttuu    "!#&$ ()Root EntryHp$JF,Molecules n84F,Document$Sheet n84*@)Molecule001Molecule001PXiʿH+?< XNuӿe4+fe?̳??QkMeƅB?y,<?# Verbose Mode: 1 # version: SPARTAN '08 131 131 PC/x86 # rootKeys: 'OPT' 'AM1' '' '' '' # Task : OPT 'Equilibrium Geometry' # Method : AM1 'Semi-Empirical' # Basis : # PreStep : (2) # PreStep : (1) # new Keys: 'OPT AM1 ' # old KeSheetDataMolecule CommandsjInput GeometryFMolecule001Hp$Jn84F,Calculations +!5"ys: '' # : 'Base Keywords Differ' # new Prop: '' # ol OPT AM1 w z{2?aSurface1Slice=Slice Property=potential Resolution=med Dependent3@@?sٲ?;nx`6s@bT@?=ǿ`^ο ,? ??'TSurface2Surface=potential Resolution=med DependentG&@o@2 1 42 54 1 43 53 2 44 56 1 45 48 1 45 55 1 46 47 2 47 53 1 47 56 1 48 51 1 49 50 2 50 57 1 50 58 1 51 52 1 52 55 2 53 54 1 54 60 2 55 58 1 56 59 2 57 59 1 58 60 1 59 60 1 ENDHESS BEGINPROPIN ENDPROPIN BEGINPREFERENCES MM:CONF_SELECTION_RULE=2 PROP:KEEPVERBOSE ENDPREFERENCES 5074 1.461601035 6 2.2912547 Bond56% Bond57 * Bond58!' Bond59"# Bond60#' Bond61#2 Bond62$/ Bond63%& Bond64&, Bond65&0 Bond66'( Bond67() Bond68(* Bond69)3 Bond70)5 Bond71*4 Bond72+7 Bond73,/ Bond74,6 Bond75-. Bond76.4 Bond77.7 Bond78/2 Bond7901 Bond8018 Bond8119 Bond8223 Bond8336 Bond8445 Bond855; Bond8669 Bond877: Bond888: Bond899; Bond90:;?9)@%ȻAJ?0C {6鶫?{@GS0C +?^0?$.1@0C Mlt¿ ]Wi @id?0C  Կ?Mxk @Da 0C 0Mlt? ]Wi id0C .?hjܿzd$ @0C vaݴqg_ķ{9 0C 1Ty#@w„@0C !Vm\ @0$VX?0C $%z@KLjt0C uIp#(Œ>@{4ķb0C .hj?zd$ 0C +ѿ^0$.10C ާa% '  {x0C t[}Tf@`%o(0C ˞+kC*H@4)?0C &̾M #R!?@ P?0C m_@vVNH)@0C 2D?*b+Tv@0C GraphicsP94F,~ zLabel%#.9g . @DSr?'Mȿd Prop: '' # hessian : '' (0) # wavefn : '' (0) # charge/m: (0 1) (0 1) # IRS : 0 # product#: 0x10000 (0,0,0) # HF ver. : 4 [QC] # Graphic : 1 # graphinf: '' # Atoms : 60 (0,60,0,0) 720.7 # Avail RAM: 1000.00 Mb # Method : AM1 (2) # ..Local?: 0 0 # ..Dense?: 0 0 # Localize Button : 'NO' # Density Button : '?' # UV Button : 'NOT POSSIBLE' # NMR Button : 'NOT POSSIBLE' RunInitializeJob OPT AM1 EndStep CopyArchiveToPreviousArchive RunMechanics MMFF94 EXTEND NO_PROPARC NO_NEG_HESS POSTSOLVENT=NONE FREQ SECOND PRINTLEV=0 EndStep MarkArchiveIncomplete (B) CopyArchiveToPreviousArchive RunSemiempirical OPT AM1 EndStep RunProperty OPT AM1 EndStep CopyArchiveToPreviousArchive RunPruneArchive OPT AM1 EndStep # Molecule Mode: 'Pending' [3] D PhPMolecule0010C i@!1?n&Ͽ0C  bw@I>=o70rx P`'^0C vaݴ?ng_?ķ{9 @0C n Ҽ}?U @0C ;gEpk?/?0C fZ9)'ȻAJ0C KSal@; w?0C 5`80QA?&4B0C !ۉU ΍oD?<50C  TW6^?hK@0C v?'6K ͂[?a~?0C E ߸ŷ:0C  I!ɍn@0C {6鶫{GS?0C i!1n&?0C d{%8p^2o@0C  bwI>$a? Bond1 Bond2 Bond3  Bond4 Bond5 Bond6 Bond7 Bond8 Bond9 B+ond10 Bond11  Bond12  Bond13 Bond14 Bond15 Bond16 Bond17  Bond18 Bond19   Bond20  Bond21  Bond22  Bond23  Bond24  Bond25   Bond26  Bond27  Bond28 Bond29+ Bond30 Bond31 Bond32 Bond33 Bond34 Bond358 Bond36 Bond37% Bond38" "C" "C" "C" "C" "C" "C" "C" "C" ENDATOMLABELS HESSIAN 2 2 2 2 2 2 2 2 2 2 2 2 2D PhPMolecule0010C i@!1?n&Ͽ0C  bw@I>?&a0C x?'6K @΂[a~0C (̾M @&R!@ P0C !ۉU @΍oDֿ:5?0C E @߸ŷ?:?0C f{%8?p@^2o0C  T@Z6^hK0C ˞+@kC*H5)0C 6`80@ QA&4B?0C >o7@0rx P?`'^@0C NSal?@;@. w0C uIp#@(Œ>{4ķb?0C v[}T@f0%o(?0C $%?{KLjt@0C !V?m\ $VX0C  I!??ɍn0C m@_vVNH)0C ȝ ?@Mxk Ba ?0C 1?Ty#w„0C n?@Ҽ}U 0C ;gE@xkĿ/?@0C a%? ' @ {x@0C 1D࿋*b+?Tv0C hZ?9)@%ȻAJ?0C {6鶫?{@GS0C +?^0?$.1@0C Mlt¿ ]Wi @id?0C  Կ?Mxk @Da 0C 0Mlt? ]Wi id0C .?hjܿzd$ @0C vaݴqg_ķ{9 0C 1Ty#@w„@0C !Vm\ @0$VX?0C $%z@KLjt0C uIp#(Œ>@{4ķb0C .hj?zd$ 0C +ѿ^0$.10C ާa% '  {x0C t[}Tf@`%o(0C ˞+kC*H@4)?0C &̾M #R!?@ P?0C m_@vVNH)@0C 2D?*b+Tv@0C =o70rx P`'^0C vaݴ?ng_?ķ{9 @0C n Ҽ}?U @0C ;gEpk?/?0C fZ9)'ȻAJ0C KSal@; w?0C 5`80QA?&4B0C !ۉU ΍oD?<50C  OPT AM1 Molecule001 0 1 6 2.947599604 1.851804918 -0.247929386 6 2.862772877 1.368179330 -1.523684235 6 3.161724383 -0.056773061 -1.780988236 6 3.537869921 -0.878773752 -0.759774054 6 3.622721745 -0.347926987 0.617136995 6 3.326425649 0.959933148 0.868023183 6 1.743217610 2.081498502 -2.246025914 6 2.264321990 -0.782149638 -2.732275575 6 2.844321480 -2.160541849 -1.010039110 6 3.023544510 -1.108647592 1.737123686 6 2.575300244 1.082041235 2.171272316 6 1.901460252 2.903839589 -0.057553015 6 2.392304015 -2.280675074 1.461601035 6 2.291254726 -2.813672103 0.052651657 6 1.120641400 -2.622905656 2.181952315 6 0.923014915 -3.420131270 -0.029046421 6 0.940567544 1.429857783 -3.121634643 6 2.062709034 -2.046776839 -2.270157444 6 0.313417690 -3.314938392 1.315197355 6 0.714257199 -2.624765658 -2.369393847 6 1.152065396 -0.024890911 -3.388427645 6 2.409116532 -0.160427175 2.693605898 6 1.509126496 2.130125337 2.308894125 6 -0.529573725 1.727824943 -3.101985004 6 1.284998562 3.020447738 1.143129247 6 1.104422484 3.060431890 -1.332768985 6 0.281165779 1.931330227 2.995155701 6 -0.144184044 3.314655195 1.149597673 6 -0.313417690 3.314938392 -1.315197355 6 0.144184044 -3.314655195 -1.149597673 6 1.198952683 -0.438441017 3.352806362 6 -0.081511103 -0.596447646 -3.528113335 6 -0.714257199 2.624765658 2.369393847 6 -0.923014915 3.420131270 0.029046421 6 -1.120641400 2.622905656 -2.181952315 6 -2.392304015 2.280675074 -1.461601035 6 -1.198952683 0.438441017 -3.352806362 6 -0.281165779 -1.931330227 -2.995155701 6 -1.509126496 -2.130125337 -2.308894125 6 -2.291254726 2.813672103 -0.052651657 6 -2.844321480 2.160541849 1.010039110 6 -3.537869921 0.878773752 0.759774054 6 -2.062709034 2.046776839 2.270157444 6 0.529573725 -1.727824943 3.101985004 6 -2.575300244 -1.082041235 -2.171272316 6 0.081511103 0.596447646 3.528113335 6 -1.152065396 0.024890911 3.388427645 6 -2.409116532 0.160427175 -2.693605898 6 -1.284998562 -3.020447738 -1.143129247 6 -1.901460252 -2.903839589 0.057553015 6 -3.023544510 1.108647592 -1.737123686 6 -3.622721745 0.347926987 -0.617136995 6 -2.264321990 0.782149638 2.732275575 6 -3.161724383 0.056773061 1.780988236 6 -3.326425649 -0.959933148 -0.868023183 6 % TW6^?hK@0C v?'6K ͂[?a~?0C E ߸ŷ:0C  I!ɍn@0C {6鶫{GS?0C i!1n&?0C d{%8p^2o@0C  bwI>$a? Bond1 Bond2 Bond3  Bond4 Bond5 Bond6 Bond7 Bond8 Bond9 Bond10 Bond11  Bond12  Bond13 Bond14 Bond15 Bond16 Bond17  Bond18 Bond19   Bond20  Bond21  Bond22  -0.940567544 -1.429857783 3.121634643 6 -1.104422484 -3.060431890 1.332768985 6 -2.947599604 -1.851804918 0.247929386 6 -1.743217610 -2.081498502 2.246025914 6 -2.862772877 -1.368179330 1.523684235 ENDCART ATOMLABELS "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" Bond23  Bond24  Bond25   Bond26  Bond27  Bond28 Bond29+ Bond30 Bond31 Bond32 Bond33 Bond34 Bond358 Bond36 Bond37% Bond38 Bond39 Bond40 Bond41 Bond42" Bond43$ Bond44 Bond45 Bond46  Bond47- Bond48  Bond49! Bond50! Bond51" Bond520 Bond53+ Bond54- Bond55$ Bond23  Bond24  Bond25   Bond26  Bond27  Bond28 Bond29+ Bond30 Bond31 Bond32 Bond33 Bond34 Bond358 Bond36 Bond37% Bond38  "C" "C" "C" "C" "C" "C" "C" ENDATOMLABELS HESSIAN 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 1 2 2 1 6 1 1 12 1 2 3 1 2 7 1 3 4 2 3 8 1 4 5 1 4Bond39 Bond40 Bond41 Bond42" Bond43$ Bond44 Bond45 Bond46  Bond47- Bond48  Bond49! Bond50! Bond51" Bond520 Bond53+ Bond54- Bond55$ 9 1 5 6 2 5 10 1 6 11 1 7 17 2 7 26 1 8 18 2 8 21 1 9 14 2 9 18 1 10 13 2 10 22 1 11 22 2 11 23 1 12 25 2 12 26 1 13 14 1 13 15 1 14 16 1 15 19 2 15 44 1 16 19 1 16 30 2 17 21 1 17 24 1 18 20 1 19 57 1 20 30 1 20 38 2 21 32 2 22 31 1 23 25 1 23 27 2 24 35 2 24 37 1 25 28 1 26 29 2 27 33 1 27 46 1 28 33 2 28 34 1 29 34 1 29 35 1 30 49 1 31 44 2 31 46 1 32 37 1 32 38 1 33 43 1 34 40 2 35 36 1 36 40 1 36 51 2 37 48 2 38 39 1 39 45 2 39 49 1 40 41 1 41 42 2 41 43 1 42 5801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 5.1281137214D-01 2.5742615501D-01 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 1.9687584288D-01 9.6513761837D-02 0.0000000000D+00 0.0000000000D+00 0.0000000000D+00 2.6102825880D+00 0.0000000000D+00 7.6801864337D-01 0.0000000000D+00 0.0000000000D+00 6.6992063008D-01 0.0000000000D+00 4.8912156516D-01 0.0000000000D+00 0.0000000000D+00 2.2744772020D-01 0.0000000000D+00 9.4551959443D-02 0.0000000000D+00 0.0000000000D+00 8.4450375967D+00 -2.1164715319D-01 0.0000000000D+00 0.0000000000D+00 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-5.7736490558D-05 8.7954310761D-02 -6.5799942402D-02 6.8345218822D-02 -1.5351598260D-04 6.5389185607D-02 -2.5305010087D-02 -1.0825551157D-01 -1.2902762457D-04 3.1766750972D-02 1.1283288618D-01 -5.4542724254D-02 -3.3867224435D-05 6.8202995524D-02 1.0826159806D-01 1.6034798508D-02 -1.3752737415D-04 5.9285413919D-02 -6.9055211080D-03 1.1439802292D-01 1.0828332493D-04 -4.5978727273D-02 9.5091144721D-02 7.4541380709D-02 1.1753311903D-05 8.2543025047D-02 -9.9074846934D-02 -3.8536069208D-03 -1.5323687817D-04 8.0581412022D-03 5.4364846185D-02 1.1690391282D-01 1.5849842123D-04 4.6021282932D-02 -9.5000005149D-02 -7.4662739283D-02 -3.1661093513D-05 -8.2526327418D-02 9.9136012880D-02 3.8966586092D-03 9.7252987580D-05 -5.9309230046D-02 7.1238042174D-03 -1.1439523364D-01 HESSIAN AM1 180 9.5383955883D-01 -1.9170405513D-02 9.8263612450D-73.3380 0.00011 0.00000 MOLECULE001 Heat of Formation: 973.338 kcal/mol Memory Used: 24.300 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:01:30.4 Semi-Empirical Program Wall Time: 000:01:31.5 Spartan '02 Properties Program: (PC/x86) Release 116 Reason for exit: Successful completion Properties Program CPU Time : 000:00:01.8 Properties Program Wall Time: 000:00:01.9 Spartan '02 Graphics Program: (PC/x86) Release 116 Graphics requests: volume=potential resolution=med pending Surface Type Property S.mo P.mo Resolution Value Size Time 1 Elpot 0.500 -5.000 3.000 67.54 Reason for exit: Successful completion Graphics Program CPU Time : 000:01:08.5 Graphics Program Wall Time: 000:01:08.7 10.1802895 10.0871935 10.050C qM };?Y QV?0C n_ PP#0C 5 !8rbvTn2{@< @0C obG$ZƘo?0C . DSr'M?0C Da6"MN@0C $aJV(nYQƏ ]6? Bond1 Bond2 Bond3  Bond4 Bond5 Bond6 Bond7 Bond8 Bond9 Bond10 Bond11  Bond12  Bond13 Bond14 Bond15 Bond16 Bond17  Bond18 Bond19   Bond20  Bond21  Bond22  Bond23  Bond24  Bond25   Bond26  Bond27  Bond28 Bond29+ Bond30 Bond31 Bond32 Bond33 Bond34 Bond358 Bond36 Bond37% Bond38 Bond39 "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ENDATOMLABELS HESSIAN 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 1 2 2 1 6 1 1 12 1 2 3 1 2 7 1 3 4 2 3 8 1 4 5 1 4 9 1 5 6 2 5 10 1 6 11 1 7 17 2 7 26 1 8 18 2 8 21 1 9 14 2 9 18 1 10 13 2 10 22 1 11 22 2 11 23 1 12 25 2 12 26 1 13 14 1 13 15 1 14 16 1 15 19 2 15 44 1 16 19 1 16 30 2 17 21 1 17 24 1 18 20 1 19 57 1 20 30 1 20 38 2 21 32 2 AN 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 2 2 1 2 2 1 6 1 1 12 1 2 3 1 2 7 1 3 4 2 3 8 1 4 5 1 4 OPT AM1 Molecule001 0 1 6 3.136026729 1.666368795 -0.188312716 6 3.042134060 1.051110678 -1.513272332 6 3.136141402 -0.323890350 -1.646073375 6 3.329557183 -1.161916955 -0.461466898 6 3.418499612 -0.579842523 0.791819981 6 3.319030635 0.873817491 0.932233658 6 2.047756395 1.794942983 -2.288362435 6 2.241124339 -1.033693770 -2.561560645 6 2.553758512 -2.389710097 -0.644669086 6 2.736906248 -1.192097401 1.933617944 6 2.576201385 1.159897034 2.160798181 6 2.199659458 2.790532728 -0.144402666 6 2.003178260 -2.353481369 1.760391853 6 1.909107365 -2.968779227 0.435364501 6 0.706959093 -2.506091677 2.423349878 6 0.554664122 -3.501532723 0.279279194 6 1.201203849 1.123615706 -3.154419863 6 1.881233284 -2.310524579 -1.942603581 6 -0.188123746 -3.215751795 1.507893777 6 0.600100847 -2.814609435 -2.090352921 6 1.300555191 -0.330145751 -3.294933449 6 2.216468924 -0.116894247 Spartan '02 build 116 (May 14 2002) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2002 ---------------------------------------------------- 0.1565816 0.1573123 x@1?YzPI@0C Sg@qS@\{¿0C R@d#? g*?0C  )?RvA?0C  h?]$y Bc@0C 9$ο?҉# 1׵?0C 5 !8?rbvT?n2{@< 0C oZZ?O{Z ~0C <]pȿ׼ܹ 鲰9U ?0C \ 4?01 1.5962690521D-02 1.2933857461D-03 1.0075039257D+00 -4.6843137042D-02 -1.3576706038D-02 9.4529497024D-03 9.4234827081D-01 -2.1012702542D-02 -1.4573032046D-02 -1.2761476436D-02 -2.1188073285D-02 9.9199511231D-01 8.3184956060D-03 4.4434017460D-03 -7.6961216670D-03 1.1458580929D-02 9.8727653875D-03 9.9665052809D-01 -5.7915079543D-03 6.5150818551D-03 3.5036948308D-03 -1.5335261192D-02 3.7972717097D-03 1.1267316196D-03 9.8175530344D-01 1.6636710589D-03 -1.6225482065D-02 5.6328512862D-03 -2.2996005581D-04 -2.9728813627D-02 4.5524083693D-04 1.3374599856D-02 9.8873048630D-01 1.5772172544D-03 -3.4669730319D-05 -3.0042243337D-03 4.3437929248D-03 3.6030463474D-03 -3.8550543099D-03 2.4015915021D-03 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-1.0596408923D-03 -2.6102391791D-03 -3.2507384811D-04 2.3542484714D-03 6.3284808446D-03 5.2919777095D-03 1.8100065059D-02 -9.7068058923D-03 -7.2999520491D-03 -4.7855163090D-03 -2.6739234147D-03 -1.9411578241D-03 8.0992871082D-04 2.9182804059D-03 6.2244310275D-03 9.7328815986D-03 3.4799923670D-03 1.9411578241D-03 -8.0992871082D-04 -2.9182804059D-03 4.3397834781D-03 -1.5639123035D-03 -8.1148147563D-03 -6.6856042477D-03 3.3296968849D-03 1.1937263734D-02 -1.0059332973D-02 1.0488200792D-03 -7.6375778126D-03 -2.5886399720D-03 -8.3452448604D-03 1.9269969974D-03 -3.4017350102D-03 -7.7384681146D-03 -5.2946029023D-06 8.0140968801D-03 -1.1376205320D-02 9.4330514545D-03 -4.3397834781D-03 1.5639123035D-03 8.1148147563D-03 7.2999520491D-03 4.7855163090D-03 2.6739234147D-03 -3.8897114641D-03 6.3443706028D-03 -3.1669818441D-03 6.7984156292D-03 -1.7938606747D-02 4.1413213107D-03 -2.1452290430D-03 5.3192580763D-04 1.5432546994D-03 -7.4248258232D-03 9.1345061107D-03 -4.6915575209D-03 -3.9923626925D-03 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\BGEBCgCCCCLC/BBSn:B)AfA^@L?>t`迓cI Spartan Properties Archive 6.0.12 PROP STRING INITIAL_KEYWORDS 2 BEGIN "OPT" "AM1" END PROP VALUE PROP_KEYWORDS = 0.00000000 PROP STRING SYM_STRING = "Ci" PROP VALUE DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 9.9298300 9.8830829 9.8928545 9.9311768 9.8823768 9.8816891 9.8932583 9.9311850 9.8837551 9.9306873 9.8928287 9.8825100 9.8820782 9.8933785 9.9311902 9.8926148 9.8937469 9.8839336 9.8830488 9.8934576 9.8829177 9.8843282 9.8929142 9.8939040 9.8924366 9.8925705 9.9321838 9.8922452 9.8926780 9.8922462 9.8940871 9.8948408 9.8838303 9.8926157 9.9311954 9.8837315 9.8940893 9.8946921 9.8929142 9.9308664 9.8821005 9.8936908 9.8935607 9.8826226 9.8928319 9.8835611 9.8941973 9.8939548 9.8911224 9.8921383 9.8931992 9.9686887 9.6525412 9.8928525 9.8737114 9.8937472 9.8925716 9.8923329 9.8932572 9.8926322 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 6.9504225 6.9214075 6.9281438 6.9522566 6.9210754 6.9202075 6.9287028 6.9519732 6.9212641 6.9512709 6.9282331 6.9201451 6.9207717 6.9288092 6.9523805 6.9274096 6.9296275 6.9224570 6.9218265 6.9291809 6.9219518 6.9230309 6.9284317 6.9299129 6.9279237 6.9285534 6.9542772 6.9266039 6.9286895 6.9266047 6.9295716 6.9315030 6.9223197 6.9274105 6.9523865 6.9220904 6.9295741 6.9312533 6.9284317 6.9518289 6.9199434 6.9292401 6.9293177 6.9217315 6.9282361 6.9233235 6.9301311 6.9298918 6.9260160 6.9270066 6.9282519 6.9753107 6.5520253 6.9281416 6.9146700 6.9296279 6.9285542 6.9273940 6.9287015 6.9282677 END PROP VALUE CPKVOLUME = 593.55528 PROP VALUE CPKAREA = 415.45570 PROP VALUE OVALITY = 1.2163722 PROP VALUE WEIGHT = 720.66000 PROP VALUE HOMO_N = 120.00000 PROP VALUE E_HOMO = -0.35434604 PROP VALUE E_LUMO = -0.10830315 PROP VALUE TOT_ELECTRONEG = 0.23132459 PROP VALUE TOT_HARDNESS = 0.12302144 PROP VALUE EST_POLORIZ = 87.942494 PROP VALUE LogP_GC = "FAILED" PROP VALUE MO_ENERGY 240 BEGIN -1.7084462 -1.6457857 -1.6457265 -1.6457095 -1.5302178 -1.5301908 -1.5301736 -1.5301564 -1.5301385 -1.4013354 -1.4012894 -1.4012765 -1.3518100 -1.3517769 -1.3517560 -1.3517503 -1.2081888 -1.2081252 -1.2081193 -1.2081021 -1.2080891 -1.1817512 -1.1817486 -1.1816938 -1.1816717 -1.0543531 -1.0543277 -1.0543228 -1.0542886 -1.0541414 -1.0106034 -1.0105545 -1.0105483 -0.9393103 -0.9393048 -0.9392796 -0.8762674 -0.8762480 -0.8762445 -0.8761931 -0.8761734 -0.8701670 -0.8701499 -0.8700382 -0.7615057 -0.7442151 -0.7442133 -0.7441826 -0.7441628 -0.7301669 -0.7301583 -0.7301502 -0.7301416 -0.7301128 -0.6610537 -0.6610210 -0.6610025 -0.6384937 -0.6367581 -0.6367469 -0.6367389 -0.6172785 -0.6172680 -0.6172402 -0.6172346 -0.6057965 -0.6057671 -0.6057609 -0.5830312 -0.5829661 -0.5829573 -0.5829385 -0.5829294 -0.5794065 -0.5794027 -0.5794017 -0.5793945 -0.5720226 -0.5720162 -0.5720105 -0.5464068 -0.5464043 -0.5463971 -0.5463910 -0.5463802 -0.5385119 -0.5385026 -0.5384583 -0.5384504 -0.4907983 -0.4907876 -0.4907527 -0.4907440 -0.4907334 -0.4841017 -0.4840920 -0.4840850 -0.4840463 -0.4840376 -0.4746133 -0.4745950 -0.4745937 -0.4678806 -0.4678705 -0.4678609 -0.4678582 -0.4010511 -0.4010450 -0.4010193 -0.4010171 -0.3871098 -0.3870850 -0.3870819 -0.3870770 -0.3870742 -0.3544000 -0.3543957 -0.3543955 -0.3543872 -0.3543460 -0.1083032 -0.1082843 -0.1082832 -0.082936491 -0.082931152 -0.082899631 -0.047483308 -0.047481487 -0.047473620 -0.047460439 -0.047454560 -0.039752613 -0.039748655 -0.039745293 -0.012175118 -0.012168422 -0.012163976 -0.012158638 -0.012152813 0.0046222160 0.0046299378 0.0046322598 0.0046357927 0.010375111 0.010398933 0.010430414 0.010454001 0.012537275 0.012558031 0.012603480 0.054860863 0.054862888 0.054877330 0.058722625 0.058724158 0.058728569 0.079169404 0.079174106 0.079190457 0.079194813 0.079217034 0.087890537 0.087907429 0.087910919 0.087916284 0.087917871 0.088009203 0.088053320 0.088067293 0.0932866 0.0932946 0.0933085 0.0933178 0.0945620 0.0945681 0.0945757 0.0945794 0.0999119 0.0999398 0.0999442 0.0999447 0.0999495 0.1004531 0.1004583 0.1004650 0.1070633 0.1070662 0.1070705 0.1070768 0.1071085 0.1157441 0.1157527 0.1157583 0.1157622 0.1191144 0.1191249 0.1191283 0.1227079 0.1227203 0.1227243 0.1254843 0.1254862 0.1255099 0.1255169 0.1284575 0.1284599 0.1284933 0.1358273 0.1358310 0.1358493 0.1381424 0.1381561 0.1381581 0.1381596 0.1381623 0.1425664 0.1425713 0.1425810 0.1425934 0.1425971 0.1537962 0.1537969 0.1538010 0.1538038 0.1547599 0.1547736 0.1547769 0.1553149 0.1553168 0.1553277 0.1553311 0.1553374 0.1563124 0.1563147 0.1563224 0.1563229 0.1577613 0.1577641 0.1577730 0.1590445 END DIPOLE -7.9276895E-011 -1.1588229E-010 -3.8746707E-011 PROP VALUE Q_MINUS_MUL = -7.3953909E-005 MULLIKEN -4.6555207E-005 -8.6669789E-006 1.9451538E-007 -1.1217541E-005 -1.2175040E-005 -1.1814612E-005 -1.8740397E-007 5.4068379E-006 -4.0894601E-005 -1.2033469E-005 6.0233980E-006 -4.1264341E-005 8.1977211E-007 -3.0020674E-005 2.4162198E-005 -5.8450124E-005 2.5159144E-005 1.0479175E-005 3.6836375E-005 1.4753690E-005 2.4569761E-005 1.7210952E-005 1.4638963E-005 2.3351069E-005 -3.5188770E-005 1.5079948E-005 6.6593007E-005 -7.3953909E-005 3.6836375E-005 -7.3953908E-005 2.1059370E-005 7.6084441E-005 1.4753689E-005 -5.8450124E-005 2.4162199E-005 8.1977309E-007 2.1059371E-005 6.6593012E-005 1.4638963E-005 -3.0020675E-005 -4.0894605E-005 -1.1217540E-005 1.0479175E-005 2.3351070E-005 6.0233985E-006 7.6084441E-005 2.4569761E-005 1.7210951E-005 -3.5188770E-005 -4.1264341E-005 -1.2033468E-005 -1.2175041E-005 5.4068422E-006 1.9451539E-007 -1.1814613E-005 2.5159144E-005 1.5079948E-005 -4.6555201E-005 -1.8740383E-007 -8.6669790E-006 PROP VALUE MULCHARGES BYATOM BEGIN -4.655521E-005 -8.666979E-006 1.9451538E-007 -1.121754E-005 -1.217504E-005 -1.181461E-005 -1.874040E-007 5.4068379E-006 -4.089460E-005 -1.203347E-005 6.0233980E-006 -4.126434E-005 8.1977211E-007 -3.002067E-005 2.4162198E-005 -5.845012E-005 2.5159144E-005 1.0479175E-005 3.6836375E-005 1.4753690E-005 2.4569761E-005 1.7210952E-005 1.4638963E-005 2.3351069E-005 -3.518877E-005 1.5079948E-005 6.6593007E-005 -7.395391E-005 3.6836375E-005 -7.395391E-005 2.1059370E-005 7.6084441E-005 1.4753689E-005 -5.845012E-005 2.4162199E-005 8.1977309E-007 2.1059371E-005 6.6593012E-005 1.4638963E-005 -3.002067E-005 -4.089461E-005 -1.121754E-005 1.0479175E-005 2.3351070E-005 6.0233985E-006 7.6084441E-005 2.4569761E-005 1.7210951E-005 -3.518877E-005 -4.126434E-005 -1.203347E-005 -1.217504E-005 5.4068422E-006 1.9451539E-007 -1.181461E-005 2.5159144E-005 1.5079948E-005 -4.655520E-005 -1.874038E-007 -8.666979E-006 END PROP VALUE Q_MINUS_NAO = -7.3953909E-005 PROP VALUE Q_PLUS_NAO = -100.00000 NPA -4.6555207E-005 -8.6669789E-006 1.9451538E-007 -1.1217541E-005 -1.2175040E-005 -1.1814612E-005 -1.8740397E-007 5.4068379E-006 -4.0894601E-005 -1.2033469E-005 6.0233980E-006 -4.1264341E-005 8.1977211E-007 -3.0020674E-005 2.4162198E-005 -5.8450124E-005 2.5159144E-005 1.0479175E-005 3.6836375E-005 1.4753690E-005 2.4569761E-005 1.7210952E-005 1.4638963E-005 2.3351069E-005 -3.5188770E-005 1.5079948E-005 6.6593007E-005 -7.3953909E-005 3.6836375E-005 -7.3953908E-005 2.1059370E-005 7.6084441E-005 1.4753689E-005 -5.8450124E-005 2.4162199E-005 8.1977309E-007 2.1059371E-005 6.6593012E-005 1.4638963E-005 -3.0020675E-005 -4.0894605E-005 -1.1217540E-005 1.0479175E-005 2.3351070E-005 6.0233985E-006 7.6084441E-005 2.4569761E-005 1.7210951E-005 -3.5188770E-005 -4.1264341E-005 -1.2033468E-005 -1.2175041E-005 5.4068422E-006 1.9451539E-007 -1.1814613E-005 2.5159144E-005 1.5079948E-005 -4.6555201E-005 -1.8740383E-007 -8.6669790E-006 PROP VALUE NATCHARGES BYATOM BEGIN -4.655521E-005 -8.666979E-006 1.9451538E-007 -1.121754E-005 -1.217504E-005 -1.181461E-005 -1.874040E-007 5.4068379E-006 -4.089460E-005 -1.203347E-005 6.0233980E-006 -4.126434E-005 8.1977211E-007 -3.002067E-005 2.4162198E-005 -5.845012E-005 2.5159144E-005 1.0479175E-005 3.6836375E-005 1.4753690E-005 2.4569761E-005 1.7210952E-005 1.4638963E-005 2.3351069E-005 -3.518877E-005 1.5079948E-005 6.6593007E-005 -7.395391E-005 3.6836375E-005 -7.395391E-005 2.1059370E-005 7.6084441E-005 1.4753689E-005 -5.845012E-005 2.4162199E-005 8.1977309E-007 2.1059371E-005 6.6593012E-005 1.4638963E-005 -3.002067E-005 -4.089461E-005 -1.121754E-005 1.0479175E-005 2.3351070E-005 6.0233985E-006 7.6084441E-005 2.4569761E-005 1.7210951E-005 -3.518877E-005 -4.126434E-005 -1.203347E-005 -1.217504E-005 5.4068422E-006 1.9451539E-007 -1.181461E-005 2.5159144E-005 1.5079948E-005 -4.655520E-005 -1.874038E-007 -8.666979E-006 END PROP VALUE MOMENT_I_cm 3 BEGIN 0.0027766387 0.0027757447 0.0027756978 END om->?4K c@.? |`$>??ҨI ?HߧD@M??:4"\?xR7@ ڥfG@1_?as@J@ 9[8?NR?Q@C?C?|S@7e>@@7g=|@[J?rī>@@M|[Jrī?}w@Z \\]\:@4"@\ |@`$4K@ c.4@uT}w>Z 7gasJ 9]@>#p@?% U}?>EkH@ߧ?D>[8@NR$w J=\?\]@\x>@R7 ڥ=fG1_QCӿC <2>O/)~?Zȹ?pJn?P@#H>?ҲTk_n忙Ҩ@I |S7e?HK>@u@tBY?ABAK >x)^fa8 ^;/`;7ʆGgpϻR69o#;$'U ;/d1998|: S'd:&_ԣ"J6%Y:;R:KS9,kr:þ2:'6C,kMιč:ŻƺV; < 0<1Z;<E,N;!e;j;; ;}';̨;;:;5;N컟λH;k=;I<Rî;d+:ܐ( ᄼ[b:W/`:Ec ;8;.;$Q}:TW<4;IͰ'd!I/:;"6{DߞG< ̰;;;h[;:g;S;!Fy3h*<;M]㺅(;$ 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