Rotational, Centrifugal Distortion, Internal Rotation Calculation (V2.5e) Holger Hartwig 08-Nov-96 (hartwig@phc.uni-kiel.de) Please cite: H.Hartwig and H.Dreizler, Z.Naturforsch, 51a (1996) 923. Calculation date and time: Type help now for the list of parameters : Acetaldehyde, Maes,Wlodarczak,Boucher,Demaison Z.Naturforsch. 42a,97(1987) nzyk 100 print 4 eval 0 dfreq 0 orger 0 ints 0 maxm 8 woods 33 ndata 0 nfold 3 spin 0 ntop 1 adjf 0 maxvm 0 aprint 75 xprint 20 ncycl 100 svderr 0 fitscl 0 reduct 0 rofit .0000000D+00 eps .1000000D-11 defer .1000000D-04 weigf .0000000D+00 convg .9990000D+00 lambda .1000000D-04 freq_l .6000000D+01 freq_h .1800000D+02 limit .1000000D+00 temp .2000000D+01 Using Watson A Reduction assumed sizeb 1 \\ set (adj or 16) \\ set (adj or 8) \\ set (adj or 1) \\ adj 1: adjust F according to rho, beta and gamma \\ adj 8: adjust rho according to F0 = 1/(2 I_alpha) \\ adj 16: adjust beta and gamma according delta + epsil new adj : 25 BJ 1.235132100 BK 3.801637900 B- .145204300 DJ 2.275000E-6 DJK -18.350000E-6 dj -.815000E-6 mu_y 1.000000000 mu_z 5.500000000 F 161.204074253 V1n 5468.440000 rho .023382928 beta 2.874105806 F0 157.929000000 delta 2.356190000 fit .1D+00 .1D+01 BJ 1.00 fit .1D+00 .1D+01 BK 1.00 fit .1D+00 .1D+01 B- 1.00 fit .1D+00 .1D+01 DJ 1.00 fit .1D+00 .1D+01 DJK 1.00 fit .1D+00 .1D+01 dj 1.00 dqx .1D+00 .1D+01 V1n_1 1.00 dqx .1D+00 .1D+01 delta_1 1.00 /A S 0 /E S 1 V 0 ndata 27 Data Points 27 Splittings 0 Effective Data Points 1.1 \\ Maximal K = J = 7 \\ B= 1 adj= 25 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma: .366482D-02 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 0 3 2 0 2 /A 7.3454821 -1.0331 7.3444490 Err .5D-04 /A -/A 2: 3 1 2 2 1 1 /A 7.8373393 -1.8593 7.8354800 Err .5D-04 /A -/A 3: 4 1 4 3 1 3 /A 9.2688255 -.3155 9.2685100 Err .5D-04 /A -/A 4: 4 0 4 3 0 3 /A 9.7187266 -1.1656 9.7175610 Err .5D-04 /A -/A 5: 4 1 3 3 1 2 /A 10.4287635 -2.6065 10.4261570 Err .5D-04 /A -/A 6: 5 1 5 4 1 4 /A 11.5580954 -.0034 11.5580920 Err .5D-04 /A -/A 7: 5 0 5 4 0 4 /A 12.0343928 -1.0178 12.0333750 Err .5D-04 /A -/A 8: 5 2 3 4 2 2 /A 12.6334092 -2.7132 12.6306960 Err .5D-04 /A -/A 9: 6 0 6 5 0 5 /A 14.2909081 -.4501 14.2904580 Err .5D-04 /A -/A 10: 6 2 5 5 2 4 /A 14.7480213 -2.0363 14.7459850 Err .5D-04 /A -/A 11: 6 2 4 5 2 3 /A 15.2783993 -3.8843 15.2745150 Err .5D-04 /A -/A 12: 7 1 7 6 1 6 /A 16.0890033 1.6067 16.0906100 Err .5D-04 /A -/A 13: 7 3 4 6 3 3 /A 17.4703768 -3.5008 17.4668760 Err .5D-04 /A -/A 14: 7 2 5 6 2 4 /A 17.9562048 -5.4408 17.9507640 Err .5D-04 /A -/A 15: 7 1 6 6 1 5 /A 18.0534982 -5.0142 18.0484840 Err .5D-04 /A -/A 16: 3 K 0 2 K 0 /E 7.3425609 -.8599 7.3417010 Err .5D-04 /E -/E 17: 4 K -1 3 K -1 /E 9.2755540 .6120 9.2761660 Err .5D-04 /E -/E 18: 4 K 0 3 K 0 /E 9.7156124 -.9894 9.7146230 Err .5D-04 /E -/E 19: 4 K 1 3 K 1 /E 10.4174347 -3.1447 10.4142900 Err .5D-04 /E -/E 20: 5 K -1 4 K -1 /E 11.5605286 .5614 11.5610900 Err .5D-04 /E -/E 21: 5 K 0 4 K 0 /E 12.0313895 -.8795 12.0305100 Err .5D-04 /E -/E 22: 5 K 2 4 K 2 /E 12.5428612 -5.0312 12.5378300 Err .5D-04 /E -/E 23: 6 K -1 5 K -1 /E 13.8321475 1.0325 13.8331800 Err .5D-04 /E -/E 24: 6 K 0 5 K 0 /E 14.2881457 -.4047 14.2877410 Err .5D-04 /E -/E 25: 6 K -2 5 K -2 /E 14.8191451 2.7349 14.8218800 Err .5D-04 /E -/E 26: 6 K 2 5 K 2 /E 15.2008169 -7.8769 15.1929400 Err .5D-04 /E -/E 27: 7 K 1 6 K 1 /E 18.0443655 -4.7355 18.0396300 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 26 .0078769 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .236D+03 ------------------------------------------------------- Iteration : 1 Sigma: .999317D-04 Sigma/OldSigma: .027268 conv: 1 Parameters Change BJ 1.234958936 { -.000173164} BK 3.795854929 { -.005782971} B- .145034616 { -.000169684} DJ 2.309783E-6 { .034783E-6} DJK -18.890991E-6 { -.540991E-6} dj .823622E-6 { 1.638622E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.367909439 { derived} V1n 5469.082189 { .642189} rho .024222430 { derived} beta 2.895483751 { derived} F0 157.929000000 { fixed } delta 2.400136836 { .043946836} dj (1) .823622E-6 1.638622E-6 198.953% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .236D+03 ------------------------------------------------------- Iteration : 2 Sigma: .314734D-04 Sigma/OldSigma: .314949 conv: 1 Parameters Change BJ 1.234958340 { -.000000596} BK 3.795948963 { .000094034} B- .145036910 { .000002294} DJ 2.300474E-6 { -.009309E-6} DJK -18.776402E-6 { .114590E-6} dj .831843E-6 { .008221E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.369300422 { derived} V1n 5464.912753 { -4.169436} rho .024229649 { derived} beta 2.895654871 { derived} F0 157.929000000 { fixed } delta 2.400489002 { .000352165} dj (1) .831843E-6 .008221E-6 .988% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .235D+03 ------------------------------------------------------- Iteration : 3 Sigma: .314644D-04 Sigma/OldSigma: .999712 conv: 2 Parameters Change BJ 1.234958338 { -.000000002} BK 3.795949217 { .000000254} B- .145036918 { .000000008} DJ 2.300453E-6 { -.000021E-6} DJK -18.775958E-6 { .000444E-6} dj .831872E-6 { .000030E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.369267165 { derived} V1n 5464.935118 { .022365} rho .024229480 { derived} beta 2.895650710 { derived} F0 157.929000000 { fixed } delta 2.400480204 { -.000008798} dj (1) .831872E-6 .000030E-6 .004% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .235D+03 ------------------------------------------------------- Iteration : 4 Sigma: .314644D-04 Sigma/OldSigma:1.000000 conv: 3 Parameters Change BJ 1.234958338 { .000000000} BK 3.795949217 { .000000000} B- .145036918 { .000000000} DJ 2.300453E-6 { .000000E-6} DJK -18.775959E-6 { -.000001E-6} dj .831872E-6 { .000000E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.369267126 { derived} V1n 5464.935201 { .000083} rho .024229480 { derived} beta 2.895650706 { derived} F0 157.929000000 { fixed } delta 2.400480193 { -.000000010} DJK (1) -18.775959E-6 -.000001E-6 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .235D+03 ######################################################### End at Cycle 4 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 0 3 2 0 2 /A 7.3444583 -.0093 7.3444490 Err .5D-04 /A -/A 2: 3 1 2 2 1 1 /A 7.8354884 -.0084 7.8354800 Err .5D-04 /A -/A 3: 4 1 4 3 1 3 /A 9.2685305 -.0205 9.2685100 Err .5D-04 /A -/A 4: 4 0 4 3 0 3 /A 9.7175680 -.0070 9.7175610 Err .5D-04 /A -/A 5: 4 1 3 3 1 2 /A 10.4261614 -.0044 10.4261570 Err .5D-04 /A -/A 6: 5 1 5 4 1 4 /A 11.5581169 -.0249 11.5580920 Err .5D-04 /A -/A 7: 5 0 5 4 0 4 /A 12.0333784 -.0034 12.0333750 Err .5D-04 /A -/A 8: 5 2 3 4 2 2 /A 12.6307192 -.0232 12.6306960 Err .5D-04 /A -/A 9: 6 0 6 5 0 5 /A 14.2904594 -.0014 14.2904580 Err .5D-04 /A -/A 10: 6 2 5 5 2 4 /A 14.7459986 -.0136 14.7459850 Err .5D-04 /A -/A 11: 6 2 4 5 2 3 /A 15.2745293 -.0143 15.2745150 Err .5D-04 /A -/A 12: 7 1 7 6 1 6 /A 16.0906454 -.0354 16.0906100 Err .5D-04 /A -/A 13: 7 3 4 6 3 3 /A 17.4668944 -.0184 17.4668760 Err .5D-04 /A -/A 14: 7 2 5 6 2 4 /A 17.9507588 .0052 17.9507640 Err .5D-04 /A -/A 15: 7 1 6 6 1 5 /A 18.0484427 .0413 18.0484840 Err .5D-04 /A -/A 16: 3 K 0 2 K 0 /E 7.3417405 -.0395 7.3417010 Err .5D-04 /E -/E 17: 4 K -1 3 K -1 /E 9.2761683 -.0023 9.2761660 Err .5D-04 /E -/E 18: 4 K 0 3 K 0 /E 9.7146325 -.0095 9.7146230 Err .5D-04 /E -/E 19: 4 K 1 3 K 1 /E 10.4142821 .0079 10.4142900 Err .5D-04 /E -/E 20: 5 K -1 4 K -1 /E 11.5610741 .0159 11.5610900 Err .5D-04 /E -/E 21: 5 K 0 4 K 0 /E 12.0304870 .0230 12.0305100 Err .5D-04 /E -/E 22: 5 K 2 4 K 2 /E 12.5377808 .0492 12.5378300 Err .5D-04 /E -/E 23: 6 K -1 5 K -1 /E 13.8331311 .0489 13.8331800 Err .5D-04 /E -/E 24: 6 K 0 5 K 0 /E 14.2877242 .0168 14.2877410 Err .5D-04 /E -/E 25: 6 K -2 5 K -2 /E 14.8218397 .0403 14.8218800 Err .5D-04 /E -/E 26: 6 K 2 5 K 2 /E 15.1929245 .0155 15.1929400 Err .5D-04 /E -/E 27: 7 K 1 6 K 1 /E 18.0396830 -.0530 18.0396300 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 27 .0000530 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 27 .025691 .033303 Parameters and Errors BJ 1.234958338 { .000001791} BK 3.795949217 { .000176819} B- .145036918 { .000004678} DJ 2.300453E-6 { .026275E-6} DJK -18.775958E-6 { .398363E-6} DK .000000E-6 { fixed } dj .831872E-6 { .030640E-6} dk .000000E-6 { fixed } Vss .000000E-6 { fixed } Vcc .000000E-6 { fixed } mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } P_x .000000E-6 { fixed } P_y .000000E-6 { fixed } P_z .000000E-6 { fixed } F 161.369267165 { derived} V1n 5464.935118 { 2.279775} V2n .000000E-6 { fixed } rho .024229480 { derived} beta 2.895650710 { derived} gamma .000000E-6 { derived} F0 157.929000000 { fixed } epsil .000000E-6 { fixed } delta 2.400480204 { .001305565} Standard Deviation .031464 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 5.030907555 .000176986 B_x 1.379995256 .000005262 B_y 1.089921420 .000004742 Ray's kappa -.85279 F0(calc) 157.929000000 .000000000 I_alpha 3.200039701 .000000000 <(i,x) <(i,y) <(i,z) 47.5374 90.0000 137.5374 <(i,x) d<(i,y) d<(i,z) .0748 .0000 .0748 V1n_1 2.180680 kj +/- .000910 kj .520834 kcal +/- .000217 kcal 182.290588 cm +/- .0760 cm s= 15.051565 Errors of fitted linear combinations .000001791 .000176819 .000004678 .000000026 .000000398 .000000031 2.279775422 .001305565 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.088 1.000 B- .155 .373 1.000 DJ .772 .247 .011 1.000 DJK .148 -.505 .067 -.415 1.000 dj .080 .234 .922 -.042 .039 1.000 V1n_1 .019 -.190 .120 -.080 -.091 .099 1.000 delta_ .055 -.233 .163 -.085 -.040 .133 .983 1.000 strongest correlation between 8 and 7 ( .9826) Freedom Cofreedom Matrix of linear comb. BJ .317 BK .989 .557 B- .988 .827 .275 DJ .461 .979 .998 .294 DJK .825 .908 .986 .756 .455 dj .998 .910 .377 1.000 .985 .322 V1n_1 .999 .968 .975 .998 .998 .987 .165 delta_ .997 .951 .962 .996 .996 .979 .191 .158 minimum cofreedom between 8 and 7 ( .1908) Eigenvalues and Eigenvector Matrix of SVD-FIT .129998D-01 .014 -.042 .079 -.036 -.013 .059 .687 .717 .443974D-01 .283 .153 .707 .240 -.006 .576 -.081 -.031 .530871D-01 .582 -.006 -.256 .712 -.133 -.261 .040 .033 .128361D+00 .454 -.440 -.005 -.239 .729 -.004 -.091 .055 .564132D+00 .120 .734 .252 -.124 .337 -.499 .072 -.015 .152010D+01 .045 .194 -.324 .016 .211 .374 .601 -.556 .261801D+01 .590 .178 -.190 -.588 -.465 .128 -.070 .038 .305892D+01 -.099 .416 -.473 .128 .276 .437 -.374 .412 Stop - Program terminated.