[Molden Format] [Molpro variables] _NUMVAR= 783.0000000000000 _AVOGAD= 0.6022136736000000E+24 _BOLTZ= 0.1380658000000000E-22 _CLIGHT= 29979245800.00000 _EV2006= 0.3674930886769165E-01 _EV= 0.3674932534394180E-01 _ENULL= 0.8854187817000000E-11 _KJOULE= 0.3808798324128737E-03 _KJOULE/MOL= 0.3808798324128737E-03 _CM= 0.4556335267302901E-05 _CM-1= 0.4556335267302901E-05 _DEB2SI= 0.3335641000000000E-29 _AMU2AU= 1822.888390000000 _KCAL= 0.1593601117815568E-02 _KCAL/MOL= 0.1593601117815568E-02 _KELVIN2006= 0.3166828861084835E-05 _KELVIN= 0.3166814820820034E-05 _JOULE= 0.4359748200000000E-17 _HERTZ2006= 0.1519829850815779E-15 _HERTZ= 0.1519829846011223E-15 _HZ2006= 0.1519829850815779E-15 _HZ= 0.1519829846011223E-15 _JPCAL= 4.184000000000000 _PLANCK= 0.6626075540000000E-33 _TOA2006= 0.5291772490000000 _TOA= 0.5291772090000000 _TOANG2006= 0.5291772490000000 _TOANG= 0.5291772090000000 _TORAD= 0.1745329251994330E-01 _TOCM= 219474.6306700000 _TODEBYE= 2.541580000000000 _TOEV2006= 27.21139610000000 _TOE= 0.4803242000000000E-09 _TOEV= 27.21138390000000 _TOHERTZ2006= 6579683899900000. _TOHERTZ= 6579683920700000. _TOHZ2006= 6579683899900000. _TOHZ= 6579683920700000. _TOK2006= 315773.3000000000 _TOK= 315774.7000000000 _TOKCAL= 627.5096000000000 _TOKELVIN2006= 315773.3000000000 _TOKELVIN= 315774.7000000000 _TOKJ= 2625.500000000000 _TOKJOULE= 2625.500000000000 _TOKG= 0.1660565586000000E-26 _ANG2006= 1.889725988578923 _ANG= 1.889726131421507 _ANGSTROM2006= 1.889725988578923 _ANGSTROM= 1.889726131421507 _RPAREF= 0.000000000000000 _RPADISS= 0.000000000000000 _IGNORE_UNDEF= 2.000000000000000 _STRICTCHECK= 0.000000000000000 _SEW_ONEEL= 0.000000000000000 _CPPDONE=FALSE _DKROLL_DONE= 0.000000000000000 _FOCKDONE=TRUE _GRADONE=FALSE _HESSDONE=FALSE _INTDONE=TRUE _SCFDONE=TRUE _MODUL_BLOCK=FALSE _MODUL_CUDA=FALSE _MODUL_SLATER=FALSE _MODUL_MRCC=FALSE _MODUL_NBO6=FALSE _MODUL_NECI=TRUE _MODUL_AIMS=TRUE _MRCC_EXEC= _FITC_AO_SAVED=FALSE _FITC_MO_SAVED=FALSE _SHARED_FS=TRUE _LSTYP=SEWARD _INTYP=INTS _GEOMTYP=ZMAT _GRADTYP=ALASKA _DIRECT=FALSE _DKHO= -1.000000000000000 _SYNCM= 0.000000000000000 _BASIS=AVQZ _ZORIENT= 1.000000000000000 _NELEC= 19.00000000000000 !SPIN= 1.000000000000000 _QSDSTEP= 0.000000000000000 _QSDIRC= 0.000000000000000 _PROGRAM=RHF-SCF _CPUSTEP= 0.5000000000000004E-01 _SYSSTEP= 0.9999999999999981E-02 _WALLSTEP= 0.7000000000000001E-01 !DFSCF= 0.000000000000000 !SCSGRD= 0.000000000000000 _BASINP= 610.0000000000000 _CPUTOT= 1.320000000000000 _CPUSORT= 0.6700000000000000 _SYSSORT= 0.9000000000000001E-01 _WALLSORT= 0.7700000004842877 _DFTEXFAC= 1.000000000000000 _DMX= 0.000000000000000 _DMY= 0.000000000000000 _DMZ= 0.000000000000000 _DMX_SCF= 0.000000000000000 _DMY_SCF= 0.000000000000000 _DMZ_SCF= 0.000000000000000 _EHOMO=-0.2893663389886352 _ELUMO= 0.2875033687216925 _ENERGY= -198.8581184365792 _ENUC= 22.50000888644064 _GRADEXFAC= 9999.000000000000 _GRADMETHOD= 2.000000000000000 _NMRMETHOD= 0.000000000000000 !GRID_FREEZE= -1.000000000000000 _ITERATIONS= 10.00000000000000 _LASTNELEC= 19.00000000000000 _LASTSPIN= 1.000000000000000 _LASTSYM= 5.000000000000000 _MPP_PROG= 1.000000000000000 _NPROC_MPP= 10.00000000000000 _NPROC_MPPX= 10.00000000000000 _NPROC_SMP= 1.000000000000000 _NUMSTEP= 0.000000000000000 _ORBITAL= 2100.200000000000 _PI= 3.141592653589793 _SEIG_MIN= 0.4868434731775915E-03 _SEWPROP=TRUE _STATUS= 1.000000000000000 _SYSTOT= 0.1600000000000000 _VERSION= 2012001.000000000 _WALLTOT= 2.360000000000000 _DATE=08-Oct-17 _LASTORB=RHF _MACHINE=Linux-2.6.32-696.10.3.el6.x86_64/nxt1601(x86_64) 64 bit mpp version _OUTPUT=/scratch/user/r-lucchese/H2ONormMode6347/molpro.xml _PGROUP=D2h _TIME=16:56:10 _LIBMOL=/general/software/x86_64/lms/molpro-2012.1_patch_level-16/lib/ !VIBCNT= 0.000000000000000 !RGHFCNT= 0.000000000000000 !SURFREC= 0.000000000000000 !POLYREC= 0.000000000000000 !DIPREC= 0.000000000000000 !VSCFREC= 0.000000000000000 !VCIREC= 0.000000000000000 !PVCIREC= 0.000000000000000 !VMP2REC= 0.000000000000000 !VMCSCFREC= 0.000000000000000 !VMRCIREC= 0.000000000000000 !VIBINFO= 0.000000000000000 !GAREC= 0.000000000000000 !SCFORB= 21002.00000000000 !NEWMOL= -1.000000000000000 !NEWSYM= -1.000000000000000 _SLFILES=slscratch _NGSSTO= 9.000000000000000 _SIN=SIN _COS=COS _TAN=TAN _ACOS=ACOS _ASIN=ASIN _ATAN=ATAN _COSH=COSH _SINH=SINH _TANH=TANH _ABS=ABS _MOD=MOD _ERF=ERF _REFC=REFC _ERFC=ERFC _HYPOT=HYPOT _J0=J0 _J1=J1 _JN=JN _GAMMA=GAMMA _LGAMMA=LGAMMA _Y0=Y0 _Y1=Y1 _YN=YN _EXP=EXP _LOG=LOG _LOG10=LOG10 _SQRT=SQRT _INT=INT _NINT=NINT _MAX=MAX _MIN=MIN _COSMO= 0.000000000000000 _COSMOIT= 0.000000000000000 _COSMOES= 0.000000000000000 _COSMOEDS= 0.000000000000000 _COSMOEC= 0.000000000000000 _COSMOEDCORR= 0.000000000000000 _FEPSI= 1.000000000000000 _SL_IsMM= 0.000000000000000 _SL_NSYM= 8.000000000000000 _SL_System_BitSw= 0.000000000000000 _SL_Unique_atoms= 0.000000000000000 _SL_GRAD= 0.000000000000000 _SL_MAXUPD_Hess= 5.000000000000000 _SL_N_PRINT_COD= 5.000000000000000 _SL_PRINT_CODES= 0.000000000000000 _SL_BasType= 0.000000000000000 _SL_Energy_Pred= 0.000000000000000 _SL_New_Coords= 0.000000000000000 _SL_Total_Nuclea= 0.000000000000000 _SL_Highest_Mltp= 0.000000000000000 _SL_Ref_Geom= 0.000000000000000 _SL_Symmetry_ope= 1.000000000000000 _SL_agrad= 0.000000000000000 _SL_GrdMax= 0.000000000000000 _SL_GrdNorm= 0.000000000000000 _SL_GrdRMS= 0.000000000000000 _SL_Hss_Q= 0.000000000000000 _SL_Hss_X= 0.000000000000000 _SL_BMxOld= 0.000000000000000 _SL_KtB= 0.000000000000000 !LATTICE= -1.000000000000000 !NEWLATTICE= 0.000000000000000 !LATGRAD_VAR=FALSE !SEW_LATTICE= 1.000000000000000 !LOCAL= 0.000000000000000 !SAVEDOM= -1.000000000000000 !RESTDOM= -1.000000000000000 !SAVEDOM_HF= -1.000000000000000 !RESTDOM_HF= -1.000000000000000 !HESSREC= 0.000000000000000 !FREQREC= 0.000000000000000 !NMODREC= 0.000000000000000 !GTASKS= 0.000000000000000 !HTASKS= 0.000000000000000 !THRCHG= 0.1000000000000000 !DEBUG= -1.000000000000000 !CFIT_CPHF= 0.000000000000000 !RDOMAUX_CPHF= 3.000000000000000 !THRAO_CPHF= 0.1000000000000000E-09 !THRMO_CPHF= 0.1000000000000000E-08 !THROV_CPHF= 0.1000000000000000E-11 !THRSW_CPHF= 0.1000000000000000E-09 !THRPROD_CPHF= 0.1000000000000000E-08 !THRAOPR_CPHF= 0.1000000000000000E-11 !CFIT_SCFGRD= 0.000000000000000 !RDOMAUX_SCFGRD= 5.000000000000000 !THRAO_SCFGRD= 0.1000000000000000E-09 !THRMO_SCFGRD= 0.1000000000000000E-08 !THROV_SCFGRD= 0.1000000000000000E-11 !THRSW_SCFGRD= 0.1000000000000000E-09 !THRPROD_SCFGRD= 0.1000000000000000E-08 !THRAOPR_SCFGRD= 0.1000000000000000E-11 !LOCFIT_SCF= 0.000000000000000 !LOCFIT_MP2= -1.000000000000000 _RIDOM= 0.000000000000000 !CC2_METHOD= 0.000000000000000 _BASIS2006=FALSE _SVDDEL= -1.000000000000000 _SVDDELA= -1.000000000000000 _SVDDELP= -1.000000000000000 _SVDDELF= -1.000000000000000 _SVDDELS= -1.000000000000000 _SVDDEL_ABS= -1.000000000000000 _SVDDELA_ABS= -1.000000000000000 _SVDDELP_ABS= -1.000000000000000 _SVDDELF_ABS= -1.000000000000000 _SVDDELS_ABS= -1.000000000000000 _MAXBASIS= 0.000000000000000 !OPT_CONICAL= 0.000000000000000 !CLEARSP_JGRID= 0.000000000000000 _4EXT_NDISKS= 1.000000000000000 !ZMP= 0.000000000000000 _MAXIT_ZMP= 500.0000000000000 _MAXDIS_ZMP= 100.0000000000000 _ACCU_ZMP= 14.00000000000000 _SHIFTA_ZMP= -100.0000000000000 !EMBEDFLAG= 1.000000000000000 !EMBED=FALSE !EMBED_F12=FALSE !EMBEDNUC= 0.000000000000000 _EMBEDENERGY= 0.000000000000000 _KSPACETIME= 0.000000000000000 _RSPACETIME= 0.000000000000000 !EMBED_DFC=FALSE !NUM_VOIDS= 0.000000000000000 _IBODY= 0.000000000000000 _EMBE_TOTAL= 0.000000000000000 _EMBE_HF= 0.000000000000000 _EMBE_CORR= 0.000000000000000 !EDFT= 0.000000000000000 _IFASTLATGRAD= 0.000000000000000 _SINDEX= 0.000000000000000 GEOMTYP=XYZ GX1= 0.000000000000000 GY1= 0.000000000000000 GZ1=-0.9525186000000000 GX2= 0.000000000000000 GY2= 0.000000000000000 GZ2= 0.9525186000000000 [Atoms] Angs F 1 9 0.0000000000 0.0000000000 -0.9525186000 F 2 9 0.0000000000 0.0000000000 0.9525186000 [GTO] 1 0 s 12 1.00 0.7453000000D+05 0.9500010373D-04 0.1117000000D+05 0.7380008058D-03 0.2543000000D+04 0.3858004212D-02 0.7210000000D+03 0.1592601739D-01 0.2359000000D+03 0.5428905928D-01 0.8560000000D+02 0.1495131632D+00 0.3355000000D+02 0.3082523366D+00 0.1393000000D+02 0.3948534311D+00 0.5915000000D+01 0.2110312304D+00 0.1843000000D+01 0.1715101873D-01 0.7124000000D+00 -0.2015002200D-02 0.2637000000D+00 0.8690009488D-03 s 12 1.00 0.7453000000D+05 -0.2199999390D-04 0.1117000000D+05 -0.1719999523D-03 0.2543000000D+04 -0.8909997530D-03 0.7210000000D+03 -0.3747998961D-02 0.2359000000D+03 -0.1286199643D-01 0.8560000000D+02 -0.3806098945D-01 0.3355000000D+02 -0.8623897609D-01 0.1393000000D+02 -0.1558649568D+00 0.5915000000D+01 -0.1109139693D+00 0.1843000000D+01 0.2987609172D+00 0.7124000000D+00 0.5850128378D+00 0.2637000000D+00 0.2711589248D+00 s 12 1.00 0.7453000000D+05 0.0000000000D+00 0.1117000000D+05 0.0000000000D+00 0.2543000000D+04 0.0000000000D+00 0.7210000000D+03 0.0000000000D+00 0.2359000000D+03 0.0000000000D+00 0.8560000000D+02 0.0000000000D+00 0.3355000000D+02 0.0000000000D+00 0.1393000000D+02 0.0000000000D+00 0.5915000000D+01 0.0000000000D+00 0.1843000000D+01 0.1000000000D+01 0.7124000000D+00 0.0000000000D+00 0.2637000000D+00 0.0000000000D+00 s 12 1.00 0.7453000000D+05 0.0000000000D+00 0.1117000000D+05 0.0000000000D+00 0.2543000000D+04 0.0000000000D+00 0.7210000000D+03 0.0000000000D+00 0.2359000000D+03 0.0000000000D+00 0.8560000000D+02 0.0000000000D+00 0.3355000000D+02 0.0000000000D+00 0.1393000000D+02 0.0000000000D+00 0.5915000000D+01 0.0000000000D+00 0.1843000000D+01 0.0000000000D+00 0.7124000000D+00 0.1000000000D+01 0.2637000000D+00 0.0000000000D+00 s 12 1.00 0.7453000000D+05 0.0000000000D+00 0.1117000000D+05 0.0000000000D+00 0.2543000000D+04 0.0000000000D+00 0.7210000000D+03 0.0000000000D+00 0.2359000000D+03 0.0000000000D+00 0.8560000000D+02 0.0000000000D+00 0.3355000000D+02 0.0000000000D+00 0.1393000000D+02 0.0000000000D+00 0.5915000000D+01 0.0000000000D+00 0.1843000000D+01 0.0000000000D+00 0.7124000000D+00 0.0000000000D+00 0.2637000000D+00 0.1000000000D+01 s 1 1.00 0.8594000000D-01 0.1000000000D+01 p 6 1.00 0.8039000000D+02 0.6346999640D-02 0.1863000000D+02 0.4420399749D-01 0.5694000000D+01 0.1685139904D+00 0.1953000000D+01 0.3615629795D+00 0.6702000000D+00 0.4421779749D+00 0.2166000000D+00 0.2434349862D+00 p 6 1.00 0.8039000000D+02 0.0000000000D+00 0.1863000000D+02 0.0000000000D+00 0.5694000000D+01 0.0000000000D+00 0.1953000000D+01 0.1000000000D+01 0.6702000000D+00 0.0000000000D+00 0.2166000000D+00 0.0000000000D+00 p 6 1.00 0.8039000000D+02 0.0000000000D+00 0.1863000000D+02 0.0000000000D+00 0.5694000000D+01 0.0000000000D+00 0.1953000000D+01 0.0000000000D+00 0.6702000000D+00 0.1000000000D+01 0.2166000000D+00 0.0000000000D+00 p 6 1.00 0.8039000000D+02 0.0000000000D+00 0.1863000000D+02 0.0000000000D+00 0.5694000000D+01 0.0000000000D+00 0.1953000000D+01 0.0000000000D+00 0.6702000000D+00 0.0000000000D+00 0.2166000000D+00 0.1000000000D+01 p 1 1.00 0.6568000000D-01 0.1000000000D+01 d 1 1.00 0.5014000000D+01 0.1000000000D+01 d 1 1.00 0.1725000000D+01 0.1000000000D+01 d 1 1.00 0.5860000000D+00 0.1000000000D+01 d 1 1.00 0.2070000000D+00 0.1000000000D+01 f 1 1.00 0.3562000000D+01 0.1000000000D+01 f 1 1.00 0.1148000000D+01 0.1000000000D+01 f 1 1.00 0.4600000000D+00 0.1000000000D+01 g 1 1.00 0.2376000000D+01 0.1000000000D+01 g 1 1.00 0.9240000000D+00 0.1000000000D+01 2 0 s 12 1.00 0.7453000000D+05 0.9500010373D-04 0.1117000000D+05 0.7380008058D-03 0.2543000000D+04 0.3858004212D-02 0.7210000000D+03 0.1592601739D-01 0.2359000000D+03 0.5428905928D-01 0.8560000000D+02 0.1495131632D+00 0.3355000000D+02 0.3082523366D+00 0.1393000000D+02 0.3948534311D+00 0.5915000000D+01 0.2110312304D+00 0.1843000000D+01 0.1715101873D-01 0.7124000000D+00 -0.2015002200D-02 0.2637000000D+00 0.8690009488D-03 s 12 1.00 0.7453000000D+05 -0.2199999390D-04 0.1117000000D+05 -0.1719999523D-03 0.2543000000D+04 -0.8909997530D-03 0.7210000000D+03 -0.3747998961D-02 0.2359000000D+03 -0.1286199643D-01 0.8560000000D+02 -0.3806098945D-01 0.3355000000D+02 -0.8623897609D-01 0.1393000000D+02 -0.1558649568D+00 0.5915000000D+01 -0.1109139693D+00 0.1843000000D+01 0.2987609172D+00 0.7124000000D+00 0.5850128378D+00 0.2637000000D+00 0.2711589248D+00 s 12 1.00 0.7453000000D+05 0.0000000000D+00 0.1117000000D+05 0.0000000000D+00 0.2543000000D+04 0.0000000000D+00 0.7210000000D+03 0.0000000000D+00 0.2359000000D+03 0.0000000000D+00 0.8560000000D+02 0.0000000000D+00 0.3355000000D+02 0.0000000000D+00 0.1393000000D+02 0.0000000000D+00 0.5915000000D+01 0.0000000000D+00 0.1843000000D+01 0.1000000000D+01 0.7124000000D+00 0.0000000000D+00 0.2637000000D+00 0.0000000000D+00 s 12 1.00 0.7453000000D+05 0.0000000000D+00 0.1117000000D+05 0.0000000000D+00 0.2543000000D+04 0.0000000000D+00 0.7210000000D+03 0.0000000000D+00 0.2359000000D+03 0.0000000000D+00 0.8560000000D+02 0.0000000000D+00 0.3355000000D+02 0.0000000000D+00 0.1393000000D+02 0.0000000000D+00 0.5915000000D+01 0.0000000000D+00 0.1843000000D+01 0.0000000000D+00 0.7124000000D+00 0.1000000000D+01 0.2637000000D+00 0.0000000000D+00 s 12 1.00 0.7453000000D+05 0.0000000000D+00 0.1117000000D+05 0.0000000000D+00 0.2543000000D+04 0.0000000000D+00 0.7210000000D+03 0.0000000000D+00 0.2359000000D+03 0.0000000000D+00 0.8560000000D+02 0.0000000000D+00 0.3355000000D+02 0.0000000000D+00 0.1393000000D+02 0.0000000000D+00 0.5915000000D+01 0.0000000000D+00 0.1843000000D+01 0.0000000000D+00 0.7124000000D+00 0.0000000000D+00 0.2637000000D+00 0.1000000000D+01 s 1 1.00 0.8594000000D-01 0.1000000000D+01 p 6 1.00 0.8039000000D+02 0.6346999640D-02 0.1863000000D+02 0.4420399749D-01 0.5694000000D+01 0.1685139904D+00 0.1953000000D+01 0.3615629795D+00 0.6702000000D+00 0.4421779749D+00 0.2166000000D+00 0.2434349862D+00 p 6 1.00 0.8039000000D+02 0.0000000000D+00 0.1863000000D+02 0.0000000000D+00 0.5694000000D+01 0.0000000000D+00 0.1953000000D+01 0.1000000000D+01 0.6702000000D+00 0.0000000000D+00 0.2166000000D+00 0.0000000000D+00 p 6 1.00 0.8039000000D+02 0.0000000000D+00 0.1863000000D+02 0.0000000000D+00 0.5694000000D+01 0.0000000000D+00 0.1953000000D+01 0.0000000000D+00 0.6702000000D+00 0.1000000000D+01 0.2166000000D+00 0.0000000000D+00 p 6 1.00 0.8039000000D+02 0.0000000000D+00 0.1863000000D+02 0.0000000000D+00 0.5694000000D+01 0.0000000000D+00 0.1953000000D+01 0.0000000000D+00 0.6702000000D+00 0.0000000000D+00 0.2166000000D+00 0.1000000000D+01 p 1 1.00 0.6568000000D-01 0.1000000000D+01 d 1 1.00 0.5014000000D+01 0.1000000000D+01 d 1 1.00 0.1725000000D+01 0.1000000000D+01 d 1 1.00 0.5860000000D+00 0.1000000000D+01 d 1 1.00 0.2070000000D+00 0.1000000000D+01 f 1 1.00 0.3562000000D+01 0.1000000000D+01 f 1 1.00 0.1148000000D+01 0.1000000000D+01 f 1 1.00 0.4600000000D+00 0.1000000000D+01 g 1 1.00 0.2376000000D+01 0.1000000000D+01 g 1 1.00 0.9240000000D+00 0.1000000000D+01 [MO] Sym= 1.1 Ene= -25.9781 Spin= Alpha Occup= 2.000000 1 0.70728796527538 2 0.000581605145417 3 -0.000050732797697 4 -0.000594368454763 5 0.000133984892835 6 -0.000142924594452 7 0.0 8 0.0 9 0.000546188665211 10 0.0 11 0.0 12 -0.000198796140226 13 0.0 14 0.0 15 -0.000319479039359 16 0.0 17 0.0 18 -0.000090236190526 19 0.0 20 0.0 21 -0.000008349691857 22 -0.000014046458659 23 -0.000014046458659 24 0.000028092917318 25 0.0 26 0.0 27 0.0 28 0.000072956206597 29 0.000072956206597 30 -0.000145912413193 31 0.0 32 0.0 33 0.0 34 0.000003533772378 35 0.000003533772378 36 -0.000007067544756 37 0.0 38 0.0 39 0.0 40 -0.000014250328180 41 -0.000014250328180 42 0.000028500656361 43 0.0 44 0.0 45 0.0 46 0.0 47 0.0 48 0.000010063115199 49 0.0 50 0.0 51 -0.000006750542895 52 0.0 53 0.0 54 -0.000006750542895 55 0.0 56 0.0 57 0.0 58 -0.000038587034907 59 0.0 60 0.0 61 0.000025884969931 62 0.0 63 0.0 64 0.000025884969931 65 0.0 66 0.0 67 0.0 68 0.000074434821701 69 0.0 70 0.0 71 -0.000049932396365 72 0.0 73 0.0 74 -0.000049932396365 75 0.0 76 -0.000005547247033 77 -0.000005547247033 78 -0.000014792658751 79 0.0 80 0.0 81 0.0 82 0.0 83 0.0 84 0.0 85 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14.6 Ene= 13.3933 Spin= Alpha Occup= 0.000000 1 0.0 2 0.0 3 0.0 4 0.0 5 0.0 6 0.0 7 4.94296507962485 8 0.0 9 0.0 10 -3.07083214274875 11 0.0 12 0.0 13 -1.34275752019901 14 0.0 15 0.0 16 -1.67949587874402 17 0.0 18 0.0 19 0.12175670326349 20 0.0 21 0.0 22 0.0 23 0.0 24 0.0 25 0.0 26 -0.005853698135616 27 0.0 28 0.0 29 0.0 30 0.0 31 0.0 32 -0.000966772253256 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 0.009866287927521 39 0.0 40 0.0 41 0.0 42 0.0 43 0.0 44 -0.13288500245165 45 0.0 46 -0.007901762341663 47 0.0 48 0.0 49 -0.003533775501652 50 0.0 51 0.0 52 0.014135102144457 53 0.0 54 0.0 55 0.0 56 -0.010081283046668 57 0.0 58 0.0 59 -0.004508486870011 60 0.0 61 0.0 62 0.018033947385671 63 0.0 64 0.0 65 0.0 66 0.038974448012075 67 0.0 68 0.0 69 0.017429903034759 70 0.0 71 0.0 72 -0.069719612119078 73 0.0 74 0.0 75 0.0 76 0.0 77 0.0 78 0.0 79 0.0 80 -0.055242509287201 81 0.0 82 0.0 83 0.073656679078749 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 89 -0.024705201241874 90 0.0 91 0.0 92 0.0 93 0.0 94 0.0 95 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140 0.0 141 0.0 142 0.0 143 -0.13014324999030 144 0.0 145 0.0 146 0.0 147 0.0 148 0.0 149 -0.30432206512448 150 0.0 151 0.020139567713182 152 0.0 153 0.0 154 0.009006688493939 155 0.0 156 0.0 157 -0.036026753960419 158 0.0 159 0.0 160 0.0 161 0.041898780039521 162 0.0 163 0.0 164 0.018737704065179 165 0.0 166 0.0 167 -0.074950816270788 168 0.0 169 0.0 170 0.0 171 -0.21513447466980 172 0.0 173 0.0 174 -0.096211061932100 175 0.0 176 0.0 177 0.38484424773133 178 0.0 179 0.0 180 0.0 181 0.0 182 0.0 183 0.0 184 0.0 185 -0.79032335881271 186 0.0 187 0.0 188 1.05376447841699 189 0.0 190 0.0 191 0.0 192 0.0 193 0.0 194 -0.35344335090229 195 0.0 196 0.0 197 0.0 198 0.0 199 0.0 200 0.51131032602814 201 0.0 202 0.0 203 -0.68174710137079 204 0.0 205 0.0 206 0.0 207 0.0 208 0.0 209 0.22866492931922 210 0.0 Sym= 10.4 Ene= 16.1367 Spin= Alpha Occup= 0.000000 1 0.0 2 0.0 3 0.0 4 0.0 5 0.0 6 0.0 7 0.0 8 0.0 9 0.0 10 0.0 11 0.0 12 0.0 13 0.0 14 0.0 15 0.0 16 0.0 17 0.0 18 0.0 19 0.0 20 0.0 21 0.0 22 0.0 23 0.0 24 0.0 25 0.008193529816707 26 0.0 27 0.0 28 0.0 29 0.0 30 0.0 31 -0.005721129436646 32 0.0 33 0.0 34 0.0 35 0.0 36 0.0 37 0.000268620456310 38 0.0 39 0.0 40 0.0 41 0.0 42 0.0 43 -0.013348877083200 44 0.0 45 0.0 46 0.0 47 0.0 48 0.0 49 0.0 50 0.0 51 0.0 52 0.0 53 0.0 54 0.0 55 0.84991524941967 56 0.0 57 0.0 58 0.0 59 0.0 60 0.0 61 0.0 62 0.0 63 0.0 64 0.0 65 -0.52196181993579 66 0.0 67 0.0 68 0.0 69 0.0 70 0.0 71 0.0 72 0.0 73 0.0 74 0.0 75 0.19003756236377 76 0.0 77 0.0 78 0.0 79 0.000952282596584 80 0.0 81 0.000952282596586 82 0.0 83 0.0 84 0.0 85 0.0 86 0.0 87 0.0 88 0.0 89 0.0 90 -0.002555242343704 91 0.0 92 0.0 93 0.0 94 0.001880458644199 95 0.0 96 0.001880458644198 97 0.0 98 0.0 99 0.0 100 0.0 101 0.0 102 0.0 103 0.0 104 0.0 105 -0.005045800028766 106 0.0 107 0.0 108 0.0 109 0.0 110 0.0 111 0.0 112 0.0 113 0.0 114 0.0 115 0.0 116 0.0 117 0.0 118 0.0 119 0.0 120 0.0 121 0.0 122 0.0 123 0.0 124 0.0 125 0.0 126 0.0 127 0.0 128 0.0 129 0.0 130 0.008193529816707 131 0.0 132 0.0 133 0.0 134 0.0 135 0.0 136 -0.005721129436646 137 0.0 138 0.0 139 0.0 140 0.0 141 0.0 142 0.000268620456310 143 0.0 144 0.0 145 0.0 146 0.0 147 0.0 148 -0.013348877083200 149 0.0 150 0.0 151 0.0 152 0.0 153 0.0 154 0.0 155 0.0 156 0.0 157 0.0 158 0.0 159 0.0 160 -0.84991524941967 161 0.0 162 0.0 163 0.0 164 0.0 165 0.0 166 0.0 167 0.0 168 0.0 169 0.0 170 0.52196181993579 171 0.0 172 0.0 173 0.0 174 0.0 175 0.0 176 0.0 177 0.0 178 0.0 179 0.0 180 -0.19003756236377 181 0.0 182 0.0 183 0.0 184 0.000952282596584 185 0.0 186 0.000952282596586 187 0.0 188 0.0 189 0.0 190 0.0 191 0.0 192 0.0 193 0.0 194 0.0 195 -0.002555242343704 196 0.0 197 0.0 198 0.0 199 0.001880458644199 200 0.0 201 0.001880458644198 202 0.0 203 0.0 204 0.0 205 0.0 206 0.0 207 0.0 208 0.0 209 0.0 210 -0.005045800028766 Sym= 27.1 Ene= 16.1367 Spin= Alpha Occup= 0.000000 1 0.000000000000009 2 0.000000000000026 3 -0.000000000000007 4 -0.000000000000016 5 -0.000000000000006 6 -0.000000000000001 7 0.0 8 0.0 9 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0.002212904782010 88 0.0 89 0.0 90 0.0 91 0.002487612961776 92 -0.002487612961773 93 -0.000000000000001 94 0.0 95 0.0 96 0.0 97 0.0 98 0.0 99 0.0 100 -0.000000000000003 101 -0.004369791007553 102 0.004369791007555 103 0.0 104 0.0 105 0.0 106 0.000000000000009 107 0.000000000000026 108 -0.000000000000007 109 -0.000000000000016 110 -0.000000000000006 111 -0.000000000000001 112 0.0 113 0.0 114 -0.000000000000012 115 0.0 116 0.0 117 0.000000000000008 118 0.0 119 0.0 120 0.000000000000002 121 0.0 122 0.0 123 0.000000000000005 124 0.0 125 0.0 126 -0.000000000000000 127 0.007095804969391 128 -0.007095804969392 129 0.000000000000000 130 0.0 131 0.0 132 0.0 133 -0.004954643431630 134 0.004954643431630 135 -0.000000000000000 136 0.0 137 0.0 138 0.0 139 0.000232632139676 140 -0.000232632139677 141 0.000000000000001 142 0.0 143 0.0 144 0.0 145 -0.011560466666218 146 0.011560466666219 147 -0.000000000000001 148 0.0 149 0.0 150 0.0 151 0.0 152 0.0 153 -0.000000000000000 154 0.0 155 0.0 156 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0.0 210 0.0 Sym= 27.5 Ene= 16.2454 Spin= Alpha Occup= 0.000000 1 -0.000000000000001 2 -0.000000000000003 3 0.000000000000001 4 0.000000000000003 5 -0.000000000000001 6 -0.000000000000001 7 0.0 8 0.0 9 -0.000000000000005 10 0.0 11 0.0 12 0.000000000000003 13 0.0 14 0.0 15 0.000000000000001 16 0.0 17 0.0 18 -0.000000000000001 19 0.0 20 0.0 21 -0.000000000000000 22 0.009649824313584 23 -0.009649824313583 24 -0.000000000000001 25 0.0 26 0.0 27 0.0 28 -0.007087036713193 29 0.007087036713191 30 0.000000000000001 31 0.0 32 0.0 33 0.0 34 -0.004636136946683 35 0.004636136946684 36 -0.000000000000001 37 0.0 38 0.0 39 0.0 40 0.047592937931061 41 -0.047592937931060 42 -0.000000000000001 43 0.0 44 0.0 45 0.0 46 0.0 47 0.0 48 -0.000000000000001 49 0.0 50 0.0 51 0.74084108672169 52 0.0 53 0.0 54 -0.74084108672169 55 0.0 56 0.0 57 0.0 58 0.000000000000001 59 0.0 60 0.0 61 -0.48817826206570 62 0.0 63 0.0 64 0.48817826206570 65 0.0 66 0.0 67 0.0 68 -0.000000000000001 69 0.0 70 0.0 71 0.25009297202594 72 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121 0.0 122 0.0 123 0.0 124 0.0 125 0.0 126 0.0 127 0.0 128 0.0 129 0.0 130 -0.011142657331363 131 0.0 132 0.0 133 0.0 134 0.0 135 0.0 136 0.008183405109186 137 0.0 138 0.0 139 0.0 140 0.0 141 0.0 142 0.005353349827758 143 0.0 144 0.0 145 0.0 146 0.0 147 0.0 148 -0.054955591051812 149 0.0 150 0.0 151 0.0 152 0.0 153 0.0 154 0.0 155 0.0 156 0.0 157 0.0 158 0.0 159 0.0 160 0.85544960169096 161 0.0 162 0.0 163 0.0 164 0.0 165 0.0 166 0.0 167 0.0 168 0.0 169 0.0 170 -0.56369970203230 171 0.0 172 0.0 173 0.0 174 0.0 175 0.0 176 0.0 177 0.0 178 0.0 179 0.0 180 0.28878248944318 181 0.0 182 0.0 183 0.0 184 -0.025013772781384 185 0.0 186 -0.025013772781394 187 0.0 188 0.0 189 0.0 190 0.0 191 0.0 192 0.0 193 0.0 194 0.0 195 0.067118995575504 196 0.0 197 0.0 198 0.0 199 0.024734673514911 200 0.0 201 0.024734673514915 202 0.0 203 0.0 204 0.0 205 0.0 206 0.0 207 0.0 208 0.0 209 0.0 210 -0.066370093656732 Sym= 18.3 Ene= 16.2674 Spin= Alpha Occup= 0.000000 1 0.0 2 0.0 3 0.0 4 0.0 5 0.0 6 0.0 7 0.0 8 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28.1 Ene= 16.4123 Spin= Alpha Occup= 0.000000 1 -0.013352967318874 2 0.021406511818750 3 0.14304904458734 4 -0.22490166208422 5 -0.29536044279708 6 0.16072203726829 7 0.0 8 0.0 9 -0.62031365195677 10 0.0 11 0.0 12 0.49019436078166 13 0.0 14 0.0 15 -0.20324964587370 16 0.0 17 0.0 18 0.38460088497359 19 0.0 20 0.0 21 0.097062296974803 22 0.11954761161493 23 0.11954761161494 24 -0.23909522322988 25 0.0 26 0.0 27 0.0 28 -0.095192091355612 29 -0.095192091355619 30 0.19038418271123 31 0.0 32 0.0 33 0.0 34 0.11957920719173 35 0.11957920719173 36 -0.23915841438346 37 0.0 38 0.0 39 0.0 40 -0.17893432498007 41 -0.17893432498007 42 0.35786864996014 43 0.0 44 0.0 45 0.0 46 0.0 47 0.0 48 0.82552897729822 49 0.0 50 0.0 51 -0.55378167319041 52 0.0 53 0.0 54 -0.55378167319041 55 0.0 56 0.0 57 0.0 58 -0.63915304928435 59 0.0 60 0.0 61 0.42875689986782 62 0.0 63 0.0 64 0.42875689986782 65 0.0 66 0.0 67 0.0 68 0.43842153957103 69 0.0 70 0.0 71 -0.29410210958428 72 0.0 73 0.0 74 -0.29410210958428 75 0.0 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179 0.0 180 0.004087931757965 181 0.0 182 0.0 183 0.0 184 -0.005790818891005 185 0.0 186 -0.005790818891005 187 0.0 188 0.0 189 0.0 190 0.0 191 0.0 192 0.0 193 0.0 194 0.0 195 0.015538397622812 196 0.0 197 0.0 198 0.0 199 0.005449483316951 200 0.0 201 0.005449483316951 202 0.0 203 0.0 204 0.0 205 0.0 206 0.0 207 0.0 208 0.0 209 0.0 210 -0.014622498166745 Sym= 29.5 Ene= 17.0795 Spin= Alpha Occup= 0.000000 1 0.000000000000009 2 0.000000000000028 3 -0.000000000000004 4 -0.000000000000025 5 0.000000000000005 6 0.000000000000024 7 0.0 8 0.0 9 -0.000000000000097 10 0.0 11 0.0 12 0.000000000000061 13 0.0 14 0.0 15 0.000000000000023 16 0.0 17 0.0 18 0.000000000000052 19 0.0 20 0.0 21 0.000000000000005 22 0.83874261025039 23 -0.83874261025040 24 0.000000000000013 25 0.0 26 0.0 27 0.0 28 -0.71073248551889 29 0.71073248551890 30 -0.000000000000011 31 0.0 32 0.0 33 0.0 34 0.34697101451047 35 -0.34697101451047 36 0.000000000000006 37 0.0 38 0.0 39 0.0 40 -0.13340510754779 41 0.13340510754778 42 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188 0.0 189 0.0 190 0.0 191 0.0 192 0.0 193 0.0 194 0.0 195 0.019444474623099 196 0.0 197 0.0 198 0.0 199 0.007251808972556 200 0.0 201 0.007251808972556 202 0.0 203 0.0 204 0.0 205 0.0 206 0.0 207 0.0 208 0.0 209 0.0 210 -0.019458645386974 Sym= 30.1 Ene= 17.2101 Spin= Alpha Occup= 0.000000 1 -0.022129129488148 2 -0.017260631084685 3 0.11368798499993 4 -0.15804859844030 5 0.036259109470005 6 0.025270649979562 7 0.0 8 0.0 9 -0.38221358921218 10 0.0 11 0.0 12 0.30354288550863 13 0.0 14 0.0 15 -0.085100411327740 16 0.0 17 0.0 18 0.23840883747635 19 0.0 20 0.0 21 -0.046977926086673 22 -0.46882622223100 23 -0.46882622223106 24 0.93765244446206 25 0.0 26 0.0 27 0.0 28 0.40281542321196 29 0.40281542321201 30 -0.80563084642398 31 0.0 32 0.0 33 0.0 34 -0.15998875778714 35 -0.15998875778717 36 0.31997751557431 37 0.0 38 0.0 39 0.0 40 0.029515760284764 41 0.029515760284772 42 -0.059031520569536 43 0.0 44 0.0 45 0.0 46 0.0 47 0.0 48 0.20867788761646 49 0.0 50 0.0 51 -0.13998538263344 52 0.0 53 0.0 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