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',6F12.7)(//1x,78(1h-)/' CENTRIFUGAL DISTORTION CONSTANTS /kHz:'/ 1x,78(1h-)/ ' T.aaaa, T.bbbb, T.cccc: ',7x,3F15.7/ ' T.aabb, T.aacc, T.bbcc: ',7x,3F15.7/ ' T.abab, T.acac, T.bcbc: ',7x,3F15.7/ ' T.aaab, T.bbbc, T.aaac: ',7x,3F15.7/ ' T.abbb, T.bccc, T.accc: ',7x,3F15.7)(/' T''.aabb, T''.aacc, T''.bbcc: ',5x,3F15.8/ ' Tau.1, Tau.2 : ',5x,2F15.8/)(1x/' QUARTIC CENTRIFUGAL DISTORTION CONSTANTS /kHz:')CENTRIFUGA(1X,A/13X,'D.J ',9X,'D.JK',9X,'D.K ',9X,'d.J',9X,'d.K'/ ' obs.',5F13.7/ ' calc.',5F13.7/ ' (o-c)/o',5F13.7/' chisq =',F13.8,' sigma =',f13.8)Prolate, I.r:Oblate, III.l:(' ---------+'/ ' Prolate | D.J, D.JK, DK : ',3F15.7/ ' A, I.r | delta.J, delta.K: ',2F15.7/ ' ---------+'/ ' Oblate | D.J, D.JK, DK : ',3F15.7/ ' A, III.l | delta.J, delta.K: ',2F15.7/ ' ---------+' )(' ---------+'/ ' Prolate | D.J, D.JK, DK : ',3F15.7/ ' S, I.r | d1, d2 : ',2F15.7/ ' ---------+'/ ' Oblate | D.J, D.JK, DK : ',3F15.7/ ' S, III.l | d1, d2 : ',2F15.7/ ' ---------+' )(//1x,78(1h-)/ ' VIBRATIONAL MODE CONTRIBUTIONS TO DISTORTION', ' CONSTANTS (divided by value'/' of the constant):'/1X,A/ 1x,78(1h-) /' mode',T16,'DJ',T30,'DJK',T44,'DK',T58,'dJ', T72,'dK'/)(for prolate, I.r representation, constants)(for oblate, III.l representation, constants)(I3,'.',5X,5F14.8)(//1x,78(1h-)/' ZETA ',A,':'/1x,78(1h-))(13X,20(F8.1 ))(12X,20(I7,1X))(1X,I2,'.',F7.1,2x,20(F8.4))(//1x,78(1h-)/ ' HARMONIC, TRANSFORMATION AND CORIOLIS CONTRIBUTIONS', ' TO SEXTICS (kHz):'/1x,78(1h-)/ 26x,'Phi.aaa',10x,'Phi.bbb',10x,'Phi.ccc'// ' Harmonic:',3F17.11/ ' Transformation:',3F17.11/ ' Coriolis:',3F17.11)(1x/' (kappa=',f8.5,')', 26x,'prolate oblate'// ' HJ /mHz (C3v symm, w/o anh. term)',2F17.8/ ' h3 /mHz (C3v symm, w/o anh. term)',2F17.8)(//1x,78(1h-)/ ' VIBRATIONAL-ROTATIONAL CONTRIBUTIONS (d.Eps)harm ', 'and (alpha)harm'/ ' (in u Angstr^2 AND MHz resp.) defined by:'/ ' I.v = I.e + Sum_s [( v.s + d.s/2)Eps.s ] and'/ ' B.v = B.e - Sum_s [( v.s + d.s/2)alpha.s ]'/, 1x,78(1h-)/ ' MODE',7X,'eps.a',5X,'eps.b',5X,'eps.c',7x,'dv'8x, 'alpha.A',2X,'alpha.B',2X,'alpha.C cm-1 dv+Delta_0'/)(1X,I2,'. ',3F10.4,F12.4,3X,3F9.2,f12.2,f12.5)(1X/' Total:',3F10.4,F12.4,3x,3F9.2/)(1X,'(I.',A,')^* = (I.',A,')_0 ',A,F14.6, ' u Angstr^2')(1x/' Delta_0 =',16x,f14.6,' u Angstr^2')(1x//' NOTE: force constants are scaled by factor of', f6.3,' relative to input.')(//1x,78(1h-)/' SPECIFICATION OF MOLECULAR FORCE FIELD ', '(in mdyn/A, mdyn/rad, mdyn A/rad^2):'/1x,78(1h-) /4X,'FORCE CONSTANTS',24X,'COORDINATES' /' TYPE INDEX VALUE',16X,'ATOMS',14X,'ATOMS'/)(11I5,A15)(1X,3A1,I5,3X,F10.6,6X,A4,4I3,3X,A4,4I3,A15) !!!!!! Internal coord indexing problem !!!!!!(//1x,78(1h-)/ ' FREQUENCIES (cm-1) AND CARTESIAN COORDINATES OF ', 'NORMAL MODES'/1x,78(1h-)/ /' FREQUENCY',10X,'MASS-WEIGHTED CARTESIANS',10X, 'UNWEIGHTED CARTESIANS'/11X,'ATOM',6X,'a', 9X,'b', 9X,'c', 12X,'a', 9X,'b',9X,'c'/)(//1x,78(1h-)/' FREQUENCIES OF NORMAL MODES (cm-1):'/ 1x,78(1h-))(/' FREQUENCIES OF NORMAL MODES (cm-1):'/ ' -----------------------------------'/(6F12.4))(1X,'Mode ',I2,':'/1X,F9.4,I4,2X,3F10.6,3X,3F10.6/ (12X,I2,2X,3F10.6, 3X,3F10.6))(' Mode ',I2,':'F15.4)(//1x,78(1h-)/' B MATRIX (NINTx3N):'/1x,78(1h-)/)(19x,5(A,I2,A,I2,A,I2)) a. b. c.(1X)(1X,A4,I3,3(',',I2),' ',15F7.4)(//1x,78(1h-)/' G MATRIX = B M^-1 B'' (NINTxNINT):' /1x,78(1h-))(2X,'Internal coordinate ',17i6)(2X,'Internal coordinate ',10i10)(i3,' = ',A4,I3,3(',',I2),' ',17F6.3)(i3,' = ',A4,I3,3(',',I2),' ',10F10.6)(//1x,78(1h-)/ ' L MATRIX = B M^-1/2 l (NINTxNMODES, normalized', ' to G = LL''):'/1x,78(1h-))(2X,'Normal mode -> ',17i6)(18x, 17i6)(2X,'Normal mode -> ',10i10)(18x, 10F10.2)(A4,I3,3(',',I2),' ',17F6.3)(A4,I3,3(',',I2),' ',10F10.6)(//1x,78(1h-)/ ' Mean square (Angstr^2) and mean amplitudes (Angstr) ', 'for bonds:'/ ' SIGMA = L delta L'' (NINTxNINT)'/55x, 'Cyvin: eq.7.11,7.21,7.66' /1x,78(1h-)// ' T=0K T=298K'/ ' u^2 sqrt(u^2) u^2 sqrt(u^2)'/)(//1x,78(1h-)/ ' Mean square (Angstr^2) and mean amplitudes (Angstr) for all ', 'interatomic'/' separations:'/52x, 'Stolevik: u^2 = eq.14,15,10'/64x,'K = eq.20,21,10' /1x,78(1h-)//43x,'T=0K T=298K'/ 24x,'R u^2 sqrt(u^2) K',12x, 'u^2 sqrt(u^2) K'/)(A4,I3,3(',',I2),' ',F10.6,3x,3F10.6,3x,3F10.6)(4x,i3,' ...',i2,5x,F10.6,3x,3F10.6,3x,3F10.6)U MATRIX(//1x,78(1h-)/ ' U matrix (NSYMxNINT, internals are ', 'in the same order as in the B matrix):'/1x,78(1h-)/)(' internal->',17i6)(' _symmetry'/'|')(I5,7x,17F6.3)(//1x,78(1h-)/ ' L.sym = U L.int (NSYMxNMOD, phases adjusted to make', ' major elements +ve):'/1x,78(1h-)/)(' phasing:',17i6)(//1x,78(1h-)/ ' Correspondence between normal modes and symmetry', ' coordinates:'/1x,78(1h-)/)(1x,a,30i3) Normal mode: Symmetry coord.: (1x/' **** WARNING: a symmetry coordinate assigned ', 'more than once'/)(//1x,78(1h-)/ ' PED MATRIX = LAMBDA^-1 J F_int (NINTxNMODES):'// ' (J is the Jacobian of LAMBDA wrt F_int)', ' Califano: 8.6.14,4.7.11'/1x,78(1h-))(19X,50I4)(2X,'Normal mode -> ',20F8.1)(21X,20F8.1)(1X,A4,I3,3(',',I2),' ',50I4)(' **** PROGRAM FAILS FOR COORDINATE TYPE',I3)@@—@@}@@R@(/' ATOMIC COORDINATE INPUT (Angstr):'/ ' ---------------------------------'/ 5X,'ATOM',2X,'ORIGIN',2X, 'POLAR',3X,'R',9X,'THETA',9X,'PHI',5X,'LL',4X,'NAX',4X,'ALFA'/ 20X,'AXIS')(1X,A4,2I5,3F10.4,2I5,F10.4)(1X,I2,2X,A4,I5,4X,A1,F12.6,F12.6,F12.6,2I5,F12.6)(/' CARTESIAN COORDINATES (Angstr):'/ ' -------------------------------' /' ATOM NO.',9X,'X',13X,'Y',13X,'Z',9X,'MASS (u)'/)(1X,I2,7X,3(F12.6,2X),F12.6)(1x/' -> Sign of second row of rotation matrix', ' reversed to preserve handedness')(1x/' NOTE: External rotation matrix -->')(/' ROTATION MATRIX TO PRINCIPAL COORDINATES:'/ ' -----------------------------------------' /16X,'XOLD',16X,'YOLD',16X,'ZOLD'/)(1X,A,3(F20.6))(' determinant=',f9.6)(/' PRINCIPAL COORDINATES (Angstr):'/ ' ------------------------------' /' ATOM NO.',9X,'a',13X,'b',13X,'c',9X,'MASS (u)'/)(1x//)(' ',76(1H_)/' |',T79,'|'/ ' | V I B C A - VIBrational CAlculations ', ' using mass-weighted',T79,'|'/ ' | Cartesian coordinates',T79,'|'/ ' |',76(1H_),'|'/' version 11.V.2018',T64,'Zbigniew KISIEL'/ T63,'(Patrick FOWLER)'/)(1X/1X,A,$) Name of data file: (A)oldName of output file: UNKNOWN(20A4)(1x,77('=')/1x,20A4/1x,77('=')/)(1X,77('_')/)DW/F@?|=?@@?@??h㈵> @@(@$@:0yE> _Bm IREL8?@a];SND86?eA?-C6?y@) 0@?B?ư>& .>>ef??{Gz?;x|~~(0{`W}^ &Hp8 zRx P}*zRx ${FJ w?;*3$"$D}*zAC Jz ,lAC P} RzAC  {,AC ' ێAC  QAC  ]AC X <V#AC  $\Y AC G $֤z AC Jk $(JAC E@ JAC ;AC v DeBBE B(H0H8M@r8A0A(B BBB\` @@ @ # @ eAaao@X@@ v a(@@ o@oo@a @& @6 @F @V @f @v @ @ @ @ @ @ @ @ @ @ @& @6 @F @V @f @v @?p= A) 0@rh0@i,ii,j STR.BENDOPLALIBETORStors?[@?? 1H 2H 3H 12C 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