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 1.189217900 BK 3.789912100 B- .136339200 DJ 2.145000E-6 DJK -16.530000E-6 dj -.725000E-6 mu_y 1.000000000 mu_z 5.500000000 F 161.145530401 V1n 5548.942843 rho .023069818 beta 2.881402629 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 46 Data Points 46 Splittings 0 Effective Data Points 1.8 \\ Maximal K = J = 8 \\ B= 1 adj= 25 \\ (1) calculate torsional integrals \\ (32)use torsional integrals in rigid rotor H_rr Sigma: .366415D-02 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 1 3 2 1 2 /A 6.7176481 -.3621 6.7172860 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 7.0774944 -.9134 7.0765810 Err .5D-04 /A -/A 3: 3 1 2 2 1 1 /A 7.5363056 -1.6296 7.5346760 Err .5D-04 /A -/A 4: 4 1 4 3 1 3 /A 8.9404854 -.2824 8.9402030 Err .5D-04 /A -/A 5: 4 0 4 3 0 3 /A 9.3698347 -1.0427 9.3687920 Err .5D-04 /A -/A 6: 4 1 3 3 1 2 /A 10.0298773 -2.2923 10.0275850 Err .5D-04 /A -/A 7: 5 1 5 4 1 4 /A 11.1506878 -.0098 11.1506780 Err .5D-04 /A -/A 8: 5 0 5 4 0 4 /A 11.6104001 -.9341 11.6094660 Err .5D-04 /A -/A 9: 5 2 4 4 2 3 /A 11.8607397 -1.5997 11.8591400 Err .5D-04 /A -/A 10: 5 2 3 4 2 2 /A 12.1430265 -2.3525 12.1406740 Err .5D-04 /A -/A 11: 5 1 4 4 1 3 /A 12.5060305 -3.0225 12.5030080 Err .5D-04 /A -/A 12: 6 1 6 5 1 5 /A 13.3467354 .5266 13.3472620 Err .5D-04 /A -/A 13: 6 0 6 5 0 5 /A 13.7966545 -.4635 13.7961910 Err .5D-04 /A -/A 14: 6 2 5 5 2 4 /A 14.2054332 -1.8062 14.2036270 Err .5D-04 /A -/A 15: 6 3 3 5 3 2 /A 14.3678003 -2.3493 14.3654510 Err .5D-04 /A -/A 16: 6 2 4 5 2 3 /A 14.6790701 -3.3681 14.6757020 Err .5D-04 /A -/A 17: 6 1 5 5 1 4 /A 14.9584976 -3.7846 14.9547130 Err .5D-04 /A -/A 18: 7 1 7 6 1 6 /A 15.5279978 1.4032 15.5294010 Err .5D-04 /A -/A 19: 7 0 7 6 0 6 /A 15.9346752 .4788 15.9351540 Err .5D-04 /A -/A 20: 7 2 6 6 2 5 /A 16.5353718 -1.8968 16.5334750 Err .5D-04 /A -/A 21: 7 2 5 6 2 4 /A 17.2475114 -4.7334 17.2427780 Err .5D-04 /A -/A 22: 7 1 6 6 1 5 /A 17.3798552 -4.5032 17.3753520 Err .5D-04 /A -/A 23: 8 1 8 7 1 7 /A 17.6946958 2.7012 17.6973970 Err .5D-04 /A -/A 24: 8 0 8 7 0 7 /A 18.0374191 1.9579 18.0393770 Err .5D-04 /A -/A 25: 3 K 0 2 K 0 /E 7.0749307 -1.0517 7.0738790 Err .5D-04 /E -/E 26: 3 K 1 2 K 1 /E 7.5163510 -4.1530 7.5121980 Err .5D-04 /E -/E 27: 4 K -1 3 K -1 /E 8.9469723 .9127 8.9478850 Err .5D-04 /E -/E 28: 4 K 0 3 K 0 /E 9.3670600 -1.0680 9.3659920 Err .5D-04 /E -/E 29: 4 K 1 3 K 1 /E 10.0194078 -3.4278 10.0159800 Err .5D-04 /E -/E 30: 5 K -1 4 K -1 /E 11.1531133 .6167 11.1537300 Err .5D-04 /E -/E 31: 5 K 0 4 K 0 /E 11.6076826 -1.0026 11.6066800 Err .5D-04 /E -/E 32: 5 K -2 4 K -2 /E 11.9395810 2.0590 11.9416400 Err .5D-04 /E -/E 33: 5 K 2 4 K 2 /E 12.0594847 -5.8347 12.0536500 Err .5D-04 /E -/E 34: 5 K 1 4 K 1 /E 12.4980321 -3.6111 12.4944210 Err .5D-04 /E -/E 35: 6 K -1 5 K -1 /E 13.3473111 .8629 13.3481740 Err .5D-04 /E -/E 36: 6 K 0 5 K 0 /E 13.7941253 -.5103 13.7936150 Err .5D-04 /E -/E 37: 6 K -2 5 K -2 /E 14.2738895 4.5605 14.2784500 Err .5D-04 /E -/E 38: 6 K 2 5 K 2 /E 14.6049022 -9.4272 14.5954750 Err .5D-04 /E -/E 39: 6 K 1 5 K 1 /E 14.9507839 -4.2439 14.9465400 Err .5D-04 /E -/E 40: 7 K -1 6 K -1 /E 15.5276063 1.6287 15.5292350 Err .5D-04 /E -/E 41: 7 K 0 6 K 0 /E 15.9323475 .4125 15.9327600 Err .5D-04 /E -/E 42: 7 K -2 6 K -2 /E 16.5775370 3.8930 16.5814300 Err .5D-04 /E -/E 43: 7 K 2 6 K 2 /E 17.1984629 -10.3319 17.1881310 Err .5D-04 /E -/E 44: 7 K 1 6 K 1 /E 17.3717981 -4.8681 17.3669300 Err .5D-04 /E -/E 45: 8 K -1 7 K -1 /E 17.6937522 2.9178 17.6966700 Err .5D-04 /E -/E 46: 8 K 0 7 K 0 /E 18.0352479 1.9121 18.0371600 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 43 .0103319 indep.par: 8 stepw:1.0000 lambda: .400D-05 cond.no: .331D+03 ------------------------------------------------------- Iteration : 1 Sigma: .402611D-04 Sigma/OldSigma: .010988 conv: 1 Parameters Change BJ 1.189051189 { -.000166711} BK 3.784816854 { -.005095246} B- .136181332 { -.000157868} DJ 2.176651E-6 { .031651E-6} DJK -17.399167E-6 { -.869167E-6} dj .763391E-6 { 1.488391E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.244974691 { derived} V1n 5469.391385 { -79.551458} rho .023578856 { derived} beta 2.894301327 { derived} F0 157.929000000 { fixed } delta 2.383130450 { .026940450} dj (1) .763391E-6 1.488391E-6 194.971% Max. Change indep.par: 8 stepw:1.0000 lambda: .160D-05 cond.no: .323D+03 ------------------------------------------------------- Iteration : 2 Sigma: .380779D-04 Sigma/OldSigma: .945776 conv: 1 Parameters Change BJ 1.189052580 { .000001391} BK 3.784858596 { .000041741} B- .136186574 { .000005241} DJ 2.178689E-6 { .002038E-6} DJK -17.021694E-6 { .377473E-6} dj .780167E-6 { .016775E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.243762707 { derived} V1n 5468.523060 { -.868325} rho .023572689 { derived} beta 2.894147091 { derived} F0 157.929000000 { fixed } delta 2.382804242 { -.000326209} DJK (1) -17.021694E-6 .377473E-6 2.218% Max. Change indep.par: 8 stepw:1.0000 lambda: .640D-06 cond.no: .323D+03 ------------------------------------------------------- Iteration : 3 Sigma: .380768D-04 Sigma/OldSigma: .999971 conv: 2 Parameters Change BJ 1.189052580 { .000000000} BK 3.784858571 { -.000000024} B- .136186574 { .000000001} DJ 2.178690E-6 { .000001E-6} DJK -17.021681E-6 { .000014E-6} dj .780170E-6 { .000003E-6} mu_y 1.000000000 { fixed } mu_z 5.500000000 { fixed } F 161.243761543 { derived} V1n 5468.538940 { .015880} rho .023572683 { derived} beta 2.894146946 { derived} F0 157.929000000 { fixed } delta 2.382803939 { -.000000303} dj (1) .780170E-6 .000003E-6 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .323D+03 ------------------------------------------------------- Iteration : 4 Sigma: .380768D-04 Sigma/OldSigma:1.000000 conv: 3 DJK (1) -17.021682E-6 -.000002E-6 .000% Max. Change indep.par: 8 stepw:1.0000 lambda: .256D-06 cond.no: .323D+03 Recalculation of the spectrum ######################################################### End at Cycle 4 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 3 1 3 2 1 2 /A 6.7172870 -.0010 6.7172860 Err .5D-04 /A -/A 2: 3 0 3 2 0 2 /A 7.0765870 -.0060 7.0765810 Err .5D-04 /A -/A 3: 3 1 2 2 1 1 /A 7.5346931 -.0171 7.5346760 Err .5D-04 /A -/A 4: 4 1 4 3 1 3 /A 8.9402068 -.0038 8.9402030 Err .5D-04 /A -/A 5: 4 0 4 3 0 3 /A 9.3687970 -.0050 9.3687920 Err .5D-04 /A -/A 6: 4 1 3 3 1 2 /A 10.0275991 -.0141 10.0275850 Err .5D-04 /A -/A 7: 5 1 5 4 1 4 /A 11.1506879 -.0099 11.1506780 Err .5D-04 /A -/A 8: 5 0 5 4 0 4 /A 11.6094704 -.0044 11.6094660 Err .5D-04 /A -/A 9: 5 2 4 4 2 3 /A 11.8591574 -.0174 11.8591400 Err .5D-04 /A -/A 10: 5 2 3 4 2 2 /A 12.1406897 -.0157 12.1406740 Err .5D-04 /A -/A 11: 5 1 4 4 1 3 /A 12.5030135 -.0055 12.5030080 Err .5D-04 /A -/A 12: 6 1 6 5 1 5 /A 13.3472817 -.0197 13.3472620 Err .5D-04 /A -/A 13: 6 0 6 5 0 5 /A 13.7962010 -.0100 13.7961910 Err .5D-04 /A -/A 14: 6 2 5 5 2 4 /A 14.2036418 -.0148 14.2036270 Err .5D-04 /A -/A 15: 6 3 3 5 3 2 /A 14.3654794 -.0284 14.3654510 Err .5D-04 /A -/A 16: 6 2 4 5 2 3 /A 14.6757043 -.0023 14.6757020 Err .5D-04 /A -/A 17: 6 1 5 5 1 4 /A 14.9547031 .0099 14.9547130 Err .5D-04 /A -/A 18: 7 1 7 6 1 6 /A 15.5294369 -.0359 15.5294010 Err .5D-04 /A -/A 19: 7 0 7 6 0 6 /A 15.9351785 -.0245 15.9351540 Err .5D-04 /A -/A 20: 7 2 6 6 2 5 /A 16.5334871 -.0121 16.5334750 Err .5D-04 /A -/A 21: 7 2 5 6 2 4 /A 17.2427527 .0253 17.2427780 Err .5D-04 /A -/A 22: 7 1 6 6 1 5 /A 17.3753229 .0291 17.3753520 Err .5D-04 /A -/A 23: 8 1 8 7 1 7 /A 17.6974574 -.0604 17.6973970 Err .5D-04 /A -/A 24: 8 0 8 7 0 7 /A 18.0394272 -.0502 18.0393770 Err .5D-04 /A -/A 25: 3 K 0 2 K 0 /E 7.0739705 -.0915 7.0738790 Err .5D-04 /E -/E 26: 3 K 1 2 K 1 /E 7.5121485 .0495 7.5121980 Err .5D-04 /E -/E 27: 4 K -1 3 K -1 /E 8.9478684 .0166 8.9478850 Err .5D-04 /E -/E 28: 4 K 0 3 K 0 /E 9.3659559 .0361 9.3659920 Err .5D-04 /E -/E 29: 4 K 1 3 K 1 /E 10.0159752 .0048 10.0159800 Err .5D-04 /E -/E 30: 5 K -1 4 K -1 /E 11.1537038 .0262 11.1537300 Err .5D-04 /E -/E 31: 5 K 0 4 K 0 /E 11.6066693 .0107 11.6066800 Err .5D-04 /E -/E 32: 5 K -2 4 K -2 /E 11.9416655 -.0255 11.9416400 Err .5D-04 /E -/E 33: 5 K 2 4 K 2 /E 12.0536176 .0324 12.0536500 Err .5D-04 /E -/E 34: 5 K 1 4 K 1 /E 12.4944072 .0138 12.4944210 Err .5D-04 /E -/E 35: 6 K -1 5 K -1 /E 13.3481803 -.0063 13.3481740 Err .5D-04 /E -/E 36: 6 K 0 5 K 0 /E 13.7935663 .0487 13.7936150 Err .5D-04 /E -/E 37: 6 K -2 5 K -2 /E 14.2784166 .0334 14.2784500 Err .5D-04 /E -/E 38: 6 K 2 5 K 2 /E 14.5953977 .0773 14.5954750 Err .5D-04 /E -/E 39: 6 K 1 5 K 1 /E 14.9466002 -.0602 14.9465400 Err .5D-04 /E -/E 40: 7 K -1 6 K -1 /E 15.5292275 .0075 15.5292350 Err .5D-04 /E -/E 41: 7 K 0 6 K 0 /E 15.9327233 .0367 15.9327600 Err .5D-04 /E -/E 42: 7 K -2 6 K -2 /E 16.5813834 .0466 16.5814300 Err .5D-04 /E -/E 43: 7 K 2 6 K 2 /E 17.1881818 -.0508 17.1881310 Err .5D-04 /E -/E 44: 7 K 1 6 K 1 /E 17.3669638 -.0338 17.3669300 Err .5D-04 /E -/E 45: 8 K -1 7 K -1 /E 17.6966128 .0572 17.6966700 Err .5D-04 /E -/E 46: 8 K 0 7 K 0 /E 18.0371123 .0477 18.0371600 Err .5D-04 /E -/E Maximum (obs-calc)/err in line 25 .0000915 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 46 .034149 .040088 Parameters and Errors BJ 1.189052580 { .000001747} BK 3.784858571 { .000155776} B- .136186574 { .000003765} DJ 2.178690E-6 { .021449E-6} DJK -17.021681E-6 { .400911E-6} DK .000000E-6 { fixed } dj .780170E-6 { .021614E-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 161.243761543 { derived} V1n 5468.538940 { 2.328003} V2n .000000E-6 { fixed } rho .023572683 { derived} beta 2.894146946 { derived} gamma .000000E-6 { derived} F0 157.929000000 { fixed } epsil .000000E-6 { fixed } delta 2.382803939 { .001250313} Standard Deviation .038077 MHz ------------------------------------ B = 1 Rotational Constants and Errors (in GHz) B_z 4.973911151 .000156053 B_x 1.325239154 .000004675 B_y 1.052866006 .000003550 Ray's kappa -.86107 F0(calc) 157.929000000 .000000000 I_alpha 3.200039701 .000000000 <(i,x) <(i,y) <(i,z) 46.5246 90.0000 136.5246 <(i,x) d<(i,y) d<(i,z) .0716 .0000 .0716 V1n_1 2.182118 kj +/- .000929 kj .521177 kcal +/- .000222 kcal 182.410799 cm +/- .0777 cm s= 15.073214 Errors of fitted linear combinations .000001747 .000155776 .000003765 .000000021 .000000401 .000000022 2.328002597 .001250313 Correlation Matrix of fitted linear combinations BJ 1.000 BK -.153 1.000 B- .352 .291 1.000 DJ .765 .238 .358 1.000 DJK .338 -.493 .056 -.256 1.000 dj .430 .136 .912 .514 -.024 1.000 V1n_1 .024 -.023 .087 .055 -.198 .090 1.000 delta_ .060 -.079 .132 .042 -.131 .124 .984 1.000 strongest correlation between 8 and 7 ( .9836) Freedom Cofreedom Matrix of linear comb. BJ .278 BK .942 .540 B- .929 .800 .256 DJ .471 .916 .903 .260 DJK .781 .933 .999 .823 .465 dj .908 .852 .363 .847 .998 .259 V1n_1 1.000 .980 .980 .999 .989 .990 .153 delta_ .999 .975 .975 .999 .996 .988 .172 .152 minimum cofreedom between 8 and 7 ( .1721) Eigenvalues and Eigenvector Matrix of SVD-FIT .115926D-01 -.035 .006 -.076 -.044 .039 -.075 -.697 -.706 .260719D-01 -.423 -.059 -.516 -.482 -.015 -.551 .099 .067 .680206D-01 .545 -.104 -.522 .528 .023 -.373 .037 -.001 .113812D+00 -.391 .434 -.086 .419 -.677 -.012 .079 -.108 .394439D+00 .204 .736 .332 -.085 .271 -.474 .034 -.002 .144497D+01 .207 -.257 .351 -.123 -.513 -.369 -.439 .401 .219894D+01 -.350 .166 -.176 .314 .377 .103 -.522 .543 .374215D+01 .404 .403 -.428 -.436 -.246 .425 -.176 .172 Stop - Program terminated.