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H5H=`4HlHDžHD4HDžDžDžHHHH1_~K#K#9"HHDžH\4HDžDžDžHHhHH5yK#HWK#uAK#ul.K#HcHHHHHH‹!K#HHH-*HHcH HHHJ#J#qJ#J#J#HcHHHHHH‹J#HHH-*H{HHDJ#HcHHHHHH‹7J#HHH-*HHy \EHMHHHI#I#HHI#I#H HDžHQ2HDžDžDžHHEHHH_ HDžHE-HDž DžDžHHHH$H HDžDžDžHH {{H#H#9}H HDžH1HDžQDžDžHHHH5H#HHH7G#HHH3HH?D$G#G#A9H HDžH1HDž DžDžHHNHH5I1H#E +  HHiȼF#HcHHHHHHHF#HHH- H3HH>H HHH>  QF#HcHHHHHH‹tF#HHHdHHHZ>H HHH/HH`F#F#DF#F#mH HDžH)HDž DžDžHHHHH HDžDžDžHHHr HDžH5ڈdpHɈHH‰H'/HDžDžDžDžHHHHDžH$HDž*DžDžHHXH5dIHH5߇HHHh9H2HDžH.HDžDžDžHHHH5#WHKHHHHDžH HDžDžDžHH9HNH5~HHH_VC#C#9)B#B##B#HHHH:HHAċB#HHHH< HHA9tfB#]B#eQB#HHHH= Hf#:H5J,H=:'f9HeHHDžH,HDž DžDžHHHH5+HxHH5A#HHH5+HBH5dIHH5لHHH5w+HHHGH HDžHH+HDž DžDžHHHH58Hy@#HHHHz$H HHHci@#HH+HHz$H HHH+1@#HHWHH~z$H HHHHH$?#?#HHDžDžDžHHHHDžH)HDž*DžDžHH1H5dpIHH5HHHAHHDžH)HDž*DžDžHHH5ぢdIHH5H]HHHHDžH)HDž*DžDžHH H5dJIHH5HHHUHH}HuHUEH։|H5(+UHH@H}HuHUHMLEHEȋHHEHEHHHIAHEHHEEY+5HEȋ0559ue5HcHHHHHH‹4HHH4HHPHHpHEЋ44뉐4HH(HHH4HEAWAVIAUATL%.2 UH-.2 SAIL)HHHt 1LLDAHH9uH[]A\A]A^A_Ðf.HHstrfit.for(30x,'Isotope',I3,', bond stretch for bond:',2i3)(1X/1x,78(1h-)/' ITERATION',i5/1x,78(1h-)/)(' Isot.species',I3,': A =',F12.5,5X,'B =', F12.5,5X,'C =',F12.5/ 21x,'I.a =',F12.5,3x,'I.b =',F12.5,3x,'I.c =',F12.5)(' Isot.species',I3,': A =',12(1H*),5X,'B =', F12.5,5X,'C =',F12.5/ 21x,'I.a =',F12.5,3x,'I.b =',F12.5,3x,'I.c =',F12.5)( 10x,'incr. from c.a =',F12.5,3x,'c.b =',F12.5,3x,'c.c =',F12.5)( 10x,'incr. from c.ab=',F12.5,3x,'c.ac=',F12.5,3x,'c.bc=',F12.5)( 10x,'incr. from d.a =',F12.5,3x,'d.b =',F12.5,3x,'d.c =',F12.5)(12x,' r(',i2,',',i2,') =',F12.5,'(rigid) +', F11.5,'(Laurie) =',F10.5)(12x,' r(',i2,',',i2,') =',F12.5,'(rigid) * cos(', F10.5,') =',F10.5)(1x/1x,39(2h -)/30x, 'Coordinates in parent axes for isotope', I3,':')(30x,3f14.8,f14.8)( 30x,'I in parent axes for isotope',i3,':'/30x, 3f14.8/30x,3f14.8/30x,3f14.8)(30x,'Eigenvectors of I for isotope',i3)(30x,3f14.8)(30x,'Eigenvalues of I:'/30x,3f14.8)(30x,'I**(1/2) matrix for isotope',i3)(30x,'I+c+d in parent axes for isotope',i3/30x, 3f14.8/30x,3f14.8/30x,3f14.8)(30x,'Pre-diagonalisation coords of parent:')(30x,'I for the parent:'/30x, f14.8/30x,2f14.8/30x,3f14.8)(30x,'Eigenvalues of I for the parent:' /30x,3f14.8)(30x,'Coordinates of parent:')(1x/1x,a//)MRQMIN: Improper LISTA permutationGAUSSJ: Singular matrixGAUSSJ: Singular matrix.(1X/'I.obs, I.obs-calc and derivatives:'/)(1X,2F10.5,' ...',6F9.3/(25X,6F9.3))(1x//)(' ',76(1H_)/' |',T79,'|'/ ' | STRFIT - General structure fitting', ' program using CART definitions',T79,'|'/ ' |',76(1H_),'|'/' version 25.VII.2019',T64,'Zbigniew KISIEL'//)(29x,a,i5)CURRENT LIMITS:different isotopic species =cisotopic changes relative to the parent =structural parameters of fit =repetitions of a given structural parameter =spectroscopic constants to fit to =)atoms in the structure =,(1X/1X,A,$)Name of data file (implicit extension .STF): (A).stfold.out.pmi.xyzUNKNOWN(1X//' **** ERROR on opening the input file: ',a//)reading the comment(1x,78(1H_)//1X,A/1X,78(1H_)/)skipping comment lines(a)(1x,a)(1x)reading the number of atoms(2I5)reading a CART atom definitionCART definition - negative value of atomic mass?CART atom numbers since all should be positiveCART atom 1 since all defining atoms have to be 0CART atom 2 since atoms NB and NC have to be 0CART atom 3 since atom NC has to be 0first CART number (to be the same as no of the defined atom)CART atoms numbers NA,NB or NC (to be smaller than N)CART atoms since all have to be different('(including',i3,' dummy atoms)')) (1x/ 1X,'NUMBER OF ATOMS = ',I2,3x,a// 1X,' NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC', ' MASS'/)(1X,4I4,3F13.6,F15.7)skipping comments and reading the number of parameters(A,I10)(1x/1x,45(1h-))(1X,A,I5)TOTAL NUMBER OF STRUCTURAL PARAMETERS: (1x,45(1h-))(1x/1x,a)Parameters to be fitted: reading parameter of fit definitions(A,3I2,f14.0)parameter identifier which should be non-zeroparameter identifier which is out of rangeparameter definition since zero value of second numberdefinition of standard internal as second no should be 1,2,3definition of c parameter as second number is out of rangeLaurie parameter, second number out of rangeisotopic change, second number out of rangedefinition of d parameter as second number is out of rangeFIX (14x,a)c_ =(8x,a)c_a = c_b =c_a = c_c =c_b = c_c =(2x,a)c_a = c_b = c_c =d_d_a = d_b =d_a = d_c =d_b = d_c =d_a = d_b = d_c =( ' Laurie d_H(',I2,',',I2,') =')( ' Laurie d_R(',I2,',',I2,') =')(' ***** WARNING------> Laurie parameter for bond (', i2,',',i2,'): no hydrogens involved')( ' Laurie A.r(',I2,',',I2,') =')( ' Laurie A.R(',I2,',',I2,') =')( ' Lt d_HA(',I2,',',I2,',',I2,') =')( ' delta_D(',I2,',',I2,') =')(10x, 'R(',I2,',',I2,') =')( 7x, 'A(',I2,',',I2,',',I2,') =')( 4x,'D(',I2,',',I2,',',I2,',',I2,') =')(1X,A,F13.6)reading repetitions for a standard parameter of fit (A,20I2)atom number for a repeated parameter of fit(27X,', and at',I2,' more atom(s): ',20I3)reading repetitions for a parameter of fit with changes(27X,', also at atom ',I4,' = ',F10.3, ' (difference = ',F10.3,' )')Fixed parameters: (1x,45(1h-)/)skipping comments and reading the number of spectroscopic constants(1x,86(1h-))(1x,a,i5)TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: (1x/a/a) Isotopic B_expt Ib_expt dI (g_bb) dB dB_el B_corr Ib_corr speciesreading spectroscopic constantsXXXreading excluded spectroscopic constants(A,2I2,3F14.4)spectroscopic constant value, which should be > 0parameter describing the spectroscopic constant to be fixed(i3)(a,2x,a,f13.5,f11.5,f10.5,f11.5,f9.5,f13.5,f11.5,a)parameter describing the spectroscopic constant to be fitted(1x//' **** ERROR: The use of dB is only allowed ', 'for A,B,C,B+C.'/13x,'You need to correct this line:'// 1x,a//)(1x,a/1x,a)***** NOTE ------> there are cases where both dI and dB are non-zero: assuming dI is g_bb NO OF CONSTANTS TO FIT TO: NO OF EXCLUDED CONSTANTS: (a/a/) B_corr = B_expt + dB - dB_el, Ib_corr=505379.01/B_corr or Ib_corr = Ib_expt + dI, B_corr =505379.01/Ib_corr(1x/1x,55(1h-)/a/1x,55(1h-)) DEFINITIONS OF SUBSTITUTED ISOTOPIC SPECIESskipping comments and reading no of isotopic changes(' ISOTOPIC SPECIES',I3,', changes from ', 'parent species:')reading the isotopic changes(A,2I2,F20.7)isotopic change definition(1X,A,2I3,F17.7)(1x,55(1h-)/)(1X//' **** ERROR: unexpected end of file while'/ ' ',a//)(1X//' **** ERROR in:'/ ' ',a// ' --- Please check line',i5, ' of the input file:'/' |'/ ' --> ',A,A//)(1X/)(/1x,39(2H- )/' ITERATION',I5,': Chi-squared =',F16.10, 5X,'ALAMDA =',E9.2//' Constants (value,error,change):')(1X,A,F12.5,' +-',F10.5,F16.6)(1X,'ITERATION',I3,': Chi-squared =',F17.8, 5X,'ALAMDA =',E9.2)(1X/' ===== FINAL RESULTS ====='/)(1X//' **** ERROR on opening file: ',a//)(I5)(4I4,3F13.6,F16.7)(' |'/' |'/ ' |__ Generated by STRFIT from a run resulting in:' /)(/1X,78(1H_)/1x,a,i4,a,E9.2/)after: iterations, ALAMDA= (/1X,78(1H_)/1x,a,i4,a,E9.2,a/) <-- WARNING: poor convergence!(' FINAL RESULTS OF LEAST SQUARES FIT:' /)(1X,A,F13.6,' +-',F10.6,3x,a)(1X,A,F13.6,' +-',F10.6,3x,a,' and at atom',20I3)(1X,A,' [',F11.6,' ] FIXED ',3x,a)(1X,A,' [',F11.6,' ] FIXED ',3x,a, ' and at atom',20I3)(/' Chi-squared =',F20.10/ ' Deviation of fit =',F16.6)(/'Ni Axis',5X,'Iobs',7X,'Icalc',5X,'Io-c',13X, 'Bobs',7X,'Bcalc',5X,'Bo-c'/)(i2,1x,a,2F12.5,F10.5,5X,2F12.4,F10.4)(1x/' Deviations for constants excluded from the fit:')(1X/' Correlation coefficients:')(21x,8(i7))(i2,':',A,8(F7.3))(1X,78(1H_))(1X/' Final principal coordinates of parent:'// 1X,'ATOM NO.',7X,'A',14X,'B',14X,'C',13X,'MASS'/)(2X,I2,2X,3F15.6,F17.7)(1X/' Principal coordinates and estimated uncertainties:'// ' ATOM NO. A dA B dB', ' C dC'/)(i4,1x,3(F13.5,f9.5))(' | |', ' |'/ ' NOTES: 1/ only the uncertainties for those coordinates ', 'which are completely'/ ' defined by the fitted internals should be trusted'/ ' 2/ the uncertainties are somewhat limited by the ', 'linear approximation'/ ' coord=(d coord/d parameter)*parameter used for ', 'evaluation'/ ' 3/ only the effect of the internals R, A, and D ', 'is propagated'/)(1x/' Terms in I.fitted = I.rigid + eps'/ /' Ni',4X,'(I_a)rig',4X,'(I_b)rig',4X,'(I_c)rig',9X, 'eps_a',7X,'eps_b^**',4X,'eps_c'/)(i3,3F12.5,4X,3F12.5)(1x/'** Only this value is the total EPSILON for the ', 'degenerate constant in linear'/' and symmetric tops, ', 'the other value does not contain the rm() c and d'/ ' contributions.')(1X/' ISOTOPIC SPECIES',I3,', changes from ', 'parent species:')(A,2I3,F17.7) atom no.,parameter no.,value unknown(i5) *(1x,a,i4,3a)NOTE: dummy atom converted to He in output(a2,3F15.6)(1x//' Full output written to: ',a)( ' Output for PMIFST written to: ',a)( ' .XYZ output written to: ',a)A`"@??cܥL@= ףp=@.AzlRFߑ?=UUUUտ+}+?jTUUUտ}q}+?{Gz?@p= Ap= >A4&k CMbP??$@-q=Zf??ư>& .>|=;f???h㈵>)\(@A?Hz>;`0@J0$Xaj|tzߌS<\@|a!@(pzRx x+zRx $hFJ w?;*3$"D$\gAC Lg  "JFAC H=F $hr AC N_ ('sAC P  xAC B  } AC K  DtAC Je hB AC = 1AC    AC A $C0AC L K^tAC J=AC x 4AC  DTeBBE B(H0H8M@r8A0A(B BBB8@ *\"\"o  ^" (  oooopo\"   & 6 F V f v &6FVf`"h㈵>MbP?MbP?h㈵>h㈵>h㈵>{Gz?h㈵>{Gz?a b c abacbc A B C B+CA+BP.aP.bP.c a b c b+ca+bP.aP.bP.ch㈵>MbP?MbP?h㈵>h㈵>h㈵>{Gz?h㈵>{Gz?Z$ ?d@YzIp @(@D*@P<@,@.@e/@Z'.0@x#1@ -q2@c"?@0@@W]|A@1{B@}źS@e3:T@\Ǹ_@=~@Ƣd@.="@؞Y$@`&@5{;@LH>@Թ3@9A@c5@\vA@g/C@4}vzT@ T@WL[VT@mGzU@|= H H H C CSi N N O O O F S SClClBrBr ILiLiBe B BSi PNeNeArArKrKrKrKr *GCC: (Ubuntu 7.4.0-1ubuntu1~18.04.1) 7.4.08Ttp (     p*+@SS\"\"\"^"`"b" !@7b"F\"my\"b"b"b"b"b"b"b"b"b"b"b"c" f"="")"4"@ `"HK "W("c0"n8"v@"`" """""""""""""" "H p"""$"+"3"<"E"N"U"]"e"m"u"|" "H@"H"""""""""""" "" "'8"0<"9@"@D"GH"N`"XP"bx"m"u"}""""""""""""""h"p" t"x"|"%"-"8"@"G"N"V"a"i"t"}""""""""""""""" "$"(","!0"*4"38";<"B@"ID"PH"ZP"dX"k`"sd"{h"p"x"""""""""""""" """%"-"5"="D"N"dZ"dH"kL"sP"~l"p"""h`" """"""""" "" "*" 6"B`"M[tT"]"d"H k`"H r"H {" " "@"`"""""c%`1$H2"H2c%c%c%f%f%)f%5f%<f%Df%Mf%Tg%\g%cg%n`"zg% g%H2&<&@&D&H&L&`& &` 111`"H 1 1`  `~<b ^*  a"6 @b"FA ^L Q] ^d ^k Vy @S ^" \" \" \"F `"   *  J +8  ? +0G V _p:]  *| H    gO  H ؖ  +  * D `"Q 1Y }  "     b"* `"7 Y  A8 *e t   r a)  B b"N ` WwJFg      B zp. @1 'H2,O`ݥ7Vb"]  ex$)=  crtstuff.cderegister_tm_clones__do_global_dtors_auxcompleted.7697__do_global_dtors_aux_fini_array_entryframe_dummy__frame_dummy_init_array_entrystrfit.fornc.3612n.3611nn.3613nnn.3614kk.3610i.3607j.3609ww.3624wwp.3625rmh.3620rmha.3621rlaur.3617rlaurr.3619rmhp.3623rmhap.3622costh.3602cosths.3604delta.3606costhd.3603rlarrr.3615angle.3601ii.3608con.4024cord.4026n1.4041cs.4027ss.4058na.4042i.4034no.4047nb.4043nc.4044dsq.4028m.4039vba.4063vca.4065rab.4050scale.4057trans.4061rja.4056raj.4051prc.4049k.4038ww.4066fmx.4031fmy.4032fmz.4033n.4040ix.4035iy.4036iz.4037nn.4045a.4018eigvec.4030aback.4022aar.4020nnn.4046www.4067swww.4059atmass.4023ria.4052rib.4053ric.4054kk.4453j.4451ihit.4448k.4452beta.4439ochisq.4457atry.4437da.4447iza.4449izb.4450j.4610k.4611i.4609dyda.4608ymod.4626sig2i.4618dy.4606wt.4619j.4698i.4697swap.4702j.4775ipiv.4773i.4766big.4764k.4776irow.4774icol.4767l.4777dum.4765indxr.4771indxc.4769pivinv.4779ll.4778izero.4931n.4932nv.4934nn.4933range.4987iq.4976j.4977i.4966ij.4968anorm.4962ia.4967anrmx.4963ind.4975thr.4991l.4980m.4984mq.4986lq.4983lm.4982ll.4981mm.4985x.4992y.4993sinx.4989sinx2.4990cosx.4964cosx2.4965sincs.4988ilq.4970imq.4973im.4972il.4969ilr.4971imr.4974jq.4978k.4979j.5105i.5100atop.5095avgf.5096d.5098jj.5108ii.5103s.5111dstop.5099thrsh.5115iflag.5102jcol.5106jcol1.5107irow.5104aij.5091aii.5090ajj.5092c.5097t.5112u.5116i2.5101nu.5110amin.5094te.5113k.5109temp.5114am.5093nn.5285kk.5284i.5283nlin.5435errmes.5423line.5432n.5433nn.5436dastr.5418nfix.5434text.5441i.5424value.5442parnm.5439j.5428jj.5429iok.5426jjj.5430nnn.5437lastiso.5431iboth.5425deltai.5421deltab.5420bexpt.5415riexpt.5440dbel.5419endcom.5422isonam.5427cname.5417MAIN__nca.6023i.6004x.6042y.6044sig.6035npt.6031kk.6010a.5979aold.5985lista.6014ma.6017mfit.6018ndegf.6024alamda.5981chisq.5989alpha.5983covar.5995swdev.6037ii.6006errpar.6003ochisq.6033nitfin.6028alafin.5980j.6008nn.6029nnn.6030n.6020lc.6012k.6009swdsq.6038nameco.6022niso.6027ccmat.5988cnames.5991ninfit.6026m.6016mm.6019l.6011llll.6015cordp0.5993derpc.5999nv.6032iatm.6005iint.6007delta.5997sum.6036zt.6046ztzp.6048neps.6025topicm.6040dtnam.6001atnam.5986options.294.6524n.6579i.6578__FRAME_END____GNU_EH_FRAME_HDR_GLOBAL_OFFSET_TABLE___init_array_end__init_array_start_DYNAMICgaussj_memset@@GLIBC_2.2.5__libc_csu_fini_gfortran_set_args@@GFORTRAN_7_gfortran_st_open@@GFORTRAN_7setrm_datain___gmon_start__input__gfortran_st_write@@GFORTRAN_7hblk_ancil_malloc@@GLIBC_2.2.5__libc_start_main@@GLIBC_2.2.5setup1_sblk_deriv__ITM_deregisterTMCloneTablecovsrt__IO_stdin_usedlround@@GLIBC_2.2.5free@@GLIBC_2.2.5_ITM_registerTMCloneTable__data_startchrdat__gfortran_st_write_done@@GFORTRAN_7_gfortran_concat_string@@GFORTRAN_7__cxa_finalize@@GLIBC_2.2.5mrqcof__gfortran_st_close@@GFORTRAN_7_gfortran_transfer_character@@GFORTRAN_7pow@@GLIBC_2.2.5__TMC_END____dso_handle_gfortran_set_options@@GFORTRAN_7_gfortran_transfer_integer_write@@GFORTRAN_7momi___libc_csu_initsetup__gfortran_transfer_real@@GFORTRAN_7memmove@@GLIBC_2.2.5mrqmin_lmuser__gfortran_transfer_integer@@GFORTRAN_7_gfortran_transfer_character_write@@GFORTRAN_7__bss_startacos@@GLIBC_2.2.5momin__gfortran_transfer_real_write@@GFORTRAN_7hdiag_memcmp@@GLIBC_2.2.5_gfortran_stop_string@@GFORTRAN_7_gfortran_st_read@@GFORTRAN_7eigen_exclc_files__gfortran_string_len_trim@@GFORTRAN_7cov__gfortran_st_read_done@@GFORTRAN_7epsil__edatacoords_memcpy@@GLIBC_2.14sin@@GLIBC_2.2.5main.symtab.strtab.shstrtab.interp.note.ABI-tag.note.gnu.build-id.gnu.hash.dynsym.dynstr.gnu.version.gnu.version_r.rela.dyn.rela.plt.init.plt.got.text.fini.rodata.eh_frame_hdr.eh_frame.init_array.fini_array.dynamic.data.bss.comment88#TT 1tt$DoN 0V^oppDkopz( ( B   ppr** ++@(@S@SSS\"\\"\\"\^"^ `"` b"b΃ 0b+b!  `