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: Fri Nov 15 14:53:18 1996 Type help now for the list of parameters : Dimethyldisulfid 32-S 34-S Ir Represenatation SPLITTING Fit Rot con of AA transitions ; without C.D. Fit of IAM parameters rho beta and gamma nzyk 10 print 4 eval 0 dfreq 0 orger 0 ints 0 maxm 8 woods 33 ndata 0 nfold 3 spin 0 ntop 2 adjf 3 maxvm 0 aprint 10 xprint 4 ncycl 0 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 .4000000D+02 limit .1000000D+00 temp .2730000D+03 Using Watson A Reduction assumed sizeb 1 \ adj 1: adjust F according to rho, beta and gamma \ adj 2: adjust F12 according to rho, beta and gamma new adj : 3 BJ 2.664846170 BK 5.401609462 B- .120380906 \F12 -.368901213 \F 162.827974544 163.326090269 V1n 16028.000000 16028.000000 rho .030574539 .030819938 beta 2.644885249 .485072307 gamma .519250195 .569199625 \F0 158.502582961 158.954992203 \epsil .559066088 .610982775 \delta 2.127248773 1.003602694 fit .1D+00 .1D+01 BJ 1.00 fit .1D+00 .1D+01 BK 1.00 fit .1D+00 .1D+01 B- 1.00 dqu .1D+00 .1D+01 V1n_1 1.00 V1n_2 1.00 dqu .1D+00 .1D+01 rho_1 1.00 dqu .1D+00 .1D+01 rho_2 1.00 dqu .1D+00 .1D+01 beta_1 1.00 dqu .1D+00 .1D+01 beta_2 1.00 dqu .1D+00 .1D+01 gamma_1 1.00 dqu .1D+00 .1D+01 gamma_2 1.00 S 0 0 S 1 0 S 0 1 S 1 1 S 1 -1 V 0 0 ndata 85 Data Points 84 Splittings 67 Effective Data Points 67.2 Mean Experimental Splitting: .000634 squared: .001205 \ Maximal K = J = 8 \ B= 1 adj= 3 \ (1) calculate torsional integrals \ (32)use torsional integrals in rigid rotor H_rr Sigma: .118530D-03 Sigma/OldSigma: .000000 conv: 1 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 1 1 1 0 0 0 S 1 10.6111021 -.0671 10.6110350 Err .1D-03 - 2: 1 K -1 0 K 0 S 2 -.0001417 .0067 -.0001350 Err .1D-04 # -1 - 3: 1 K 1 0 K 0 S 3 -.0001503 .0093 -.0001410 Err .1D-04 # -2 - 4: 1 1 1 0 0 0 S 4 -.0002467 .0167 -.0002300 Err .1D-04 # -3 - 5: 1 K -1 0 K 0 S 5 -.0003375 .0255 -.0003120 Err .1D-04 # -4 - 6: 2 1 2 1 0 1 S 1 15.7000892 -.0632 15.7000260 Err .1D-03 - 7: 2 K -1 1 K 0 S 2 -.0001428 .0088 -.0001340 Err .1D-04 # -1 - 8: 2 K 1 1 K 0 S 3 -.0001531 .0081 -.0001450 Err .1D-04 # -2 - 9: 2 1 2 1 0 1 S 4 -.0002800 .0140 -.0002660 Err .1D-04 # -3 - 10: 2 K -1 1 K 0 S 5 -.0003120 .0200 -.0002920 Err .1D-04 # -4 - 11: 2 2 0 2 1 1 S 1 15.8521423 -.6513 15.8514910 Err .1D-03 - 12: 2 K 2 2 K 1 S 2 .0018031 -.1621 .0016410 Err .1D-04 # -1 - 13: 2 K -2 2 K -1 S 3 .0019045 -.2045 .0017000 Err .1D-04 # -2 - 14: 2 2 0 2 1 1 S 4 -.0005435 .0275 -.0005160 Err .1D-04 # -3 - 15: 2 K 2 2 K 1 S 5 .0055547 -.4517 .0051030 Err .1D-04 # -4 - 16: 2 2 1 2 1 2 S 1 16.5663444 -.4884 16.5658560 Err .1D-03 - 17: 2 K -2 2 K -1 S 2 -.0023764 .1894 -.0021870 Err .1D-04 # -1 - 18: 2 K 2 2 K 1 S 3 -.0025121 .2411 -.0022710 Err .1D-04 # -2 - 19: 2 2 1 2 1 2 S 4 -.0006384 .0384 -.0006000 Err .1D-04 # -3 - 20: 2 K -2 2 K -1 S 5 -.0067348 .5168 -.0062180 Err .1D-04 # -4 - 21: 3 2 1 3 1 2 S 1 15.5282510 -.6120 15.5276390 Err .1D-03 - 22: 3 K 2 3 K 1 S 2 .0002681 -.0371 .0002310 Err .1D-04 # -1 - 23: 3 K -2 3 K -1 S 3 .0002796 -.0486 .0002310 Err .1D-04 # -2 - 24: 3 2 1 3 1 2 S 4 -.0005087 .0287 -.0004800 Err .1D-04 # -3 - 25: 3 K 2 3 K 1 S 5 .0015279 -.1859 .0013420 Err .1D-04 # -4 - 26: 3 2 2 3 1 3 S 1 16.9324135 -.3465 16.9320670 Err .1D-03 - 27: 3 K -2 3 K -1 S 2 -.0008460 .0670 -.0007790 Err .1D-04 # -1 - 28: 3 K 2 3 K 1 S 3 -.0008907 .0857 -.0008050 Err .1D-04 # -2 - 29: 3 2 2 3 1 3 S 4 -.0006819 .0399 -.0006420 Err .1D-04 # -3 - 30: 3 K -2 3 K -1 S 5 -.0027153 .2523 -.0024630 Err .1D-04 # -4 - 31: 4 1 3 4 0 4 S 1 6.7038355 .1445 6.7039800 Err .1D-03 - 32: 4 K 1 4 K 0 S 2 -.0001845 .0045 -.0001800 Err .1D-04 # -1 - 33: 4 K -1 4 K 0 S 3 -.0001725 .0115 -.0001610 Err .1D-04 # -2 - 34: 4 1 3 4 0 4 S 4 -.0003544 .0174 -.0003370 Err .1D-04 # -3 - 35: 4 K 1 4 K 0 S 5 -.0003597 .0227 -.0003370 Err .1D-04 # -4 - 36: 4 2 2 4 1 3 S 1 15.1370027 -.5177 15.1364850 Err .1D-03 - 37: 4 K 2 4 K 1 S 2 -.0000484 -.0046 -.0000530 Err .1D-04 # -1 - 38: 4 K -2 4 K -1 S 3 -.0000647 -.0043 -.0000690 Err .1D-04 # -2 - 39: 4 2 2 4 1 3 S 4 -.0004671 .0261 -.0004410 Err .1D-04 # -3 - 40: 4 K 2 4 K 1 S 5 .0002378 -.0488 .0001890 Err .1D-04 # -4 - 41: 5 1 5 4 2 2 S 1 8.4700212 -.0382 8.4699830 Err .1D-03 - 42: 5 K -1 4 K 2 S 2 .0000935 -.0005 .0000930 Err .1D-04 # -1 - 43: 5 K 1 4 K -2 S 3 .0000728 .0032 .0000760 Err .1D-04 # -2 - 44: 5 1 5 4 2 2 S 4 8.4705497 -.528# 8.4705115 --- # -3 - 45: 5 K -1 4 K 2 S 5 -.0001928 .0488 -.0001440 Err .1D-04 # -4 - 46: 5 1 4 5 0 5 S 1 7.4269504 .1236 7.4270740 Err .1D-03 - 47: 5 K 1 5 K 0 S 2 -.0002397 .0127 -.0002270 Err .1D-04 # -1 - 48: 5 K -1 5 K 0 S 3 -.0002171 .0111 -.0002060 Err .1D-04 # -2 - 49: 5 1 4 5 0 5 S 4 -.0004501 .0191 -.0004310 Err .1D-04 # -3 - 50: 5 K 1 5 K 0 S 5 -.0004634 .0324 -.0004310 Err .1D-04 # -4 - 51: 5 2 3 5 1 4 S 1 14.7124625 -.3595 14.7121030 Err .1D-03 - 52: 5 K 2 5 K 1 S 2 -.0001253 .0033 -.0001220 Err .1D-04 # -1 - 53: 5 K -2 5 K -1 S 3 -.0001516 .0046 -.0001470 Err .1D-04 # -2 - 54: 5 2 3 5 1 4 S 4 -.0004276 .0226 -.0004050 Err .1D-04 # -3 - 55: 5 K 2 5 K 1 S 5 -.0001263 -.0087 -.0001350 Err .1D-04 # -4 - 56: 6 1 5 6 0 6 S 1 8.3521750 -.0720 8.3521030 Err .1D-03 - 57: 6 K 1 6 K 0 S 2 -.0003117 .0157 -.0002960 Err .1D-04 # -1 - 58: 6 K -1 6 K 0 S 3 -.0002751 .0181 -.0002570 Err .1D-04 # -2 - 59: 6 1 5 6 0 6 S 4 -.0005765 .0225 -.0005540 Err .1D-04 # -3 - 60: 6 K 1 6 K 0 S 5 -.0005970 .0430 -.0005540 Err .1D-04 # -4 - 61: 6 2 4 6 1 5 S 1 14.2952298 -.1598 14.2950700 Err .1D-03 - 62: 6 K 2 6 K 1 S 2 -.0001469 .0059 -.0001410 Err .1D-04 # -1 - 63: 6 K -2 6 K -1 S 3 -.0001771 .0081 -.0001690 Err .1D-04 # -2 - 64: 6 2 4 6 1 5 S 4 -.0003981 .0211 -.0003770 Err .1D-04 # -3 - 65: 6 K 2 6 K 1 S 5 -.0002499 .0079 -.0002420 Err .1D-04 # -4 - 66: 7 1 6 7 0 7 S 1 9.5021252 -.5622 9.5015630 Err .1D-03 - 67: 7 K 1 7 K 0 S 2 -.0004021 .0211 -.0003810 Err .1D-04 # -1 - 68: 7 K -1 7 K 0 S 3 -.0003476 .0216 -.0003260 Err .1D-04 # -2 - 69: 7 1 6 7 0 7 S 4 -.0007354 .0334 -.0007020 Err .1D-04 # -3 - 70: 7 K 1 7 K 0 S 5 -.0007638 .0508 -.0007130 Err .1D-04 # -4 - 71: 7 2 5 7 1 6 S 1 13.9299269 .0231 13.9299500 Err .1D-03 - 72: 7 K 2 7 K 1 S 2 -.0001588 .0068 -.0001520 Err .1D-04 # -1 - 73: 7 K -2 7 K -1 S 3 -.0001888 .0108 -.0001780 Err .1D-04 # -2 - 74: 7 2 5 7 1 6 S 4 -.0003867 .0207 -.0003660 Err .1D-04 # -3 - 75: 7 K 2 7 K 1 S 5 -.0003086 .0146 -.0002940 Err .1D-04 # -4 - 76: 8 1 7 8 0 8 S 1 10.8940343 -1.4913 10.8925430 Err .1D-03 - 77: 8 K 1 8 K 0 S 2 -.0005106 .0276 -.0004830 Err .1D-04 # -1 - 78: 8 K -1 8 K 0 S 3 -.0004344 .0274 -.0004070 Err .1D-04 # -2 - 79: 8 1 7 8 0 8 S 4 -.0009254 .0454 -.0008800 Err .1D-04 # -3 - 80: 8 K 1 8 K 0 S 5 -.0009645 .0615 -.0009030 Err .1D-04 # -4 - 81: 8 2 6 8 1 7 S 1 13.6619102 .0798 13.6619900 Err .1D-03 - 82: 8 K 2 8 K 1 S 2 -.0001775 .0095 -.0001680 Err .1D-04 # -1 - 83: 8 K -2 8 K -1 S 3 -.0002033 .0123 -.0001910 Err .1D-04 # -2 - 84: 8 2 6 8 1 7 S 4 -.0004010 .0220 -.0003790 Err .1D-04 # -3 - 85: 8 K 2 8 K 1 S 5 -.0003606 .0206 -.0003400 Err .1D-04 # -4 - Maximum (obs-calc)/err in line 20 .0005168 indep.par: 10 stepw:1.0000 lambda: .400D-05 cond.no: .764D+05 ------------------------------------------------------- Iteration : 1 Sigma: .172967D-04 Sigma/OldSigma: .145927 conv: 1 Parameters Change BJ 2.664794234 { -.000051936} BK 5.401496027 { -.000113435} B- .120367150 { -.000013756} \F12 -.357460856 { derived} \F 162.665881748 { derived} 162.895862839 { derived} V1n 16148.861164 { 120.861164} 16148.861164 { 120.861164} rho .030575852 { .000001313} .030850477 { .000030539} beta 2.644161533 { -.000723716} .486355016 { .001282709} gamma .520583608 { .001333413} .571100936 { .001901311} \F0 158.344909072 { derived} 158.532510013 { derived} \epsil .560453736 { derived} .612946339 { derived} \delta 2.126425700 { derived} 1.005083029 { derived} V1n_1 (1) 16148.861164 120.861164 .748% Max. Change indep.par: 10 stepw:1.0000 lambda: .160D-05 cond.no: .793D+05 ------------------------------------------------------- Iteration : 2 Sigma: .167494D-04 Sigma/OldSigma: .968357 conv: 1 Parameters Change BJ 2.664794351 { .000000117} BK 5.401495998 { -.000000030} B- .120367133 { -.000000017} \F12 -.368462284 { derived} \F 162.970001111 { derived} 163.163267152 { derived} V1n 16188.411143 { 39.549979} 16188.411143 { 39.549979} rho .030551177 { -.000024675} .030841733 { -.000008744} beta 2.645014067 { .000852534} .485274163 { -.001080853} gamma .519296324 { -.001287284} .569972258 { -.001128678} \F0 158.644127540 { derived} 158.793567981 { derived} \epsil .559110366 { derived} .611778381 { derived} \delta 2.127384725 { derived} 1.003854282 { derived} gamma_1(1) .519296324 -.001287284 .248% Max. Change indep.par: 10 stepw:1.0000 lambda: .640D-06 cond.no: .783D+05 ------------------------------------------------------- Iteration : 3 Sigma: .167488D-04 Sigma/OldSigma: .999967 conv: 2 Parameters Change BJ 2.664794341 { -.000000011} BK 5.401495986 { -.000000011} B- .120367139 { .000000006} \F12 -.367767467 { derived} \F 162.923725388 { derived} 163.125102453 { derived} V1n 16183.746418 { -4.664725} 16183.746418 { -4.664725} rho .030562326 { .000011149} .030841843 { .000000110} beta 2.645077401 { .000063333} .485459016 { .000184853} gamma .519360558 { .000064233} .570116694 { .000144436} \F0 158.597499560 { derived} 158.756472576 { derived} \epsil .559177406 { derived} .611927857 { derived} \delta 2.127450205 { derived} 1.004062774 { derived} beta_2 (1) .485459016 .000184853 .038% Max. Change indep.par: 10 stepw:1.0000 lambda: .256D-06 cond.no: .813D+05 ------------------------------------------------------- Iteration : 4 Sigma: .167488D-04 Sigma/OldSigma:1.000000 conv: 3 beta_2 (1) .485263731 -.000195286 .040% Max. Change indep.par: 10 stepw:1.0000 lambda: .256D-06 cond.no: .816D+05 Recalculation of the spectrum ########################################################## End at Cycle 4 J K- K+ J K- K+ Sym calc/GHz diff/MHz obs/GHz 1: 1 1 1 0 0 0 S 1 10.6108894 .1456 10.6110350 Err .1D-03 - 2: 1 K -1 0 K 0 S 2 -.0001334 -.0016 -.0001350 Err .1D-04 # -1 - 3: 1 K 1 0 K 0 S 3 -.0001397 -.0013 -.0001410 Err .1D-04 # -2 - 4: 1 1 1 0 0 0 S 4 -.0002327 .0027 -.0002300 Err .1D-04 # -3 - 5: 1 K -1 0 K 0 S 5 -.0003135 .0015 -.0003120 Err .1D-04 # -4 - 6: 2 1 2 1 0 1 S 1 15.6997988 .2272 15.7000260 Err .1D-03 - 7: 2 K -1 1 K 0 S 2 -.0001351 .0011 -.0001340 Err .1D-04 # -1 - 8: 2 K 1 1 K 0 S 3 -.0001434 -.0016 -.0001450 Err .1D-04 # -2 - 9: 2 1 2 1 0 1 S 4 -.0002643 -.0017 -.0002660 Err .1D-04 # -3 - 10: 2 K -1 1 K 0 S 5 -.0002927 .0007 -.0002920 Err .1D-04 # -4 - 11: 2 2 0 2 1 1 S 1 15.8518206 -.3296 15.8514910 Err .1D-03 - 12: 2 K 2 2 K 1 S 2 .0016428 -.0018 .0016410 Err .1D-04 # -1 - 13: 2 K -2 2 K -1 S 3 .0017011 -.0011 .0017000 Err .1D-04 # -2 - 14: 2 2 0 2 1 1 S 4 -.0005143 -.0017 -.0005160 Err .1D-04 # -3 - 15: 2 K 2 2 K 1 S 5 .0051046 -.0016 .0051030 Err .1D-04 # -4 - 16: 2 2 1 2 1 2 S 1 16.5659388 -.0828 16.5658560 Err .1D-03 - 17: 2 K -2 2 K -1 S 2 -.0021866 -.0004 -.0021870 Err .1D-04 # -1 - 18: 2 K 2 2 K 1 S 3 -.0022709 -.0001 -.0022710 Err .1D-04 # -2 - 19: 2 2 1 2 1 2 S 4 -.0006001 .0001 -.0006000 Err .1D-04 # -3 - 20: 2 K -2 2 K -1 S 5 -.0062174 -.0006 -.0062180 Err .1D-04 # -4 - 21: 3 2 1 3 1 2 S 1 15.5279641 -.3251 15.5276390 Err .1D-03 - 22: 3 K 2 3 K 1 S 2 .0002302 .0008 .0002310 Err .1D-04 # -1 - 23: 3 K -2 3 K -1 S 3 .0002311 -.0001 .0002310 Err .1D-04 # -2 - 24: 3 2 1 3 1 2 S 4 -.0004800 .0000 -.0004800 Err .1D-04 # -3 - 25: 3 K 2 3 K 1 S 5 .0013414 .0006 .0013420 Err .1D-04 # -4 - 26: 3 2 2 3 1 3 S 1 16.9319640 .1030 16.9320670 Err .1D-03 - 27: 3 K -2 3 K -1 S 2 -.0007783 -.0007 -.0007790 Err .1D-04 # -1 - 28: 3 K 2 3 K 1 S 3 -.0008042 -.0008 -.0008050 Err .1D-04 # -2 - 29: 3 2 2 3 1 3 S 4 -.0006426 .0006 -.0006420 Err .1D-04 # -3 - 30: 3 K -2 3 K -1 S 5 -.0024612 -.0018 -.0024630 Err .1D-04 # -4 - 31: 4 1 3 4 0 4 S 1 6.7035510 .4290 6.7039800 Err .1D-03 - 32: 4 K 1 4 K 0 S 2 -.0001751 -.0049 -.0001800 Err .1D-04 # -1 - 33: 4 K -1 4 K 0 S 3 -.0001620 .0010 -.0001610 Err .1D-04 # -2 - 34: 4 1 3 4 0 4 S 4 -.0003348 -.0022 -.0003370 Err .1D-04 # -3 - 35: 4 K 1 4 K 0 S 5 -.0003395 .0025 -.0003370 Err .1D-04 # -4 - 36: 4 2 2 4 1 3 S 1 15.1367536 -.2686 15.1364850 Err .1D-03 - 37: 4 K 2 4 K 1 S 2 -.0000542 .0012 -.0000530 Err .1D-04 # -1 - 38: 4 K -2 4 K -1 S 3 -.0000714 .0024 -.0000690 Err .1D-04 # -2 - 39: 4 2 2 4 1 3 S 4 -.0004406 -.0004 -.0004410 Err .1D-04 # -3 - 40: 4 K 2 4 K 1 S 5 .0001870 .0020 .0001890 Err .1D-04 # -4 - 41: 5 1 5 4 2 2 S 1 8.4701030 -.1200 8.4699830 Err .1D-03 - 42: 5 K -1 4 K 2 S 2 .0000970 -.0040 .0000930 Err .1D-04 # -1 - 43: 5 K 1 4 K -2 S 3 .0000786 -.0026 .0000760 Err .1D-04 # -2 - 44: 5 1 5 4 2 2 S 4 8.4706009 -.498# 8.4704808 --- # -3 - 45: 5 K -1 4 K 2 S 5 -.0001444 .0004 -.0001440 Err .1D-04 # -4 - 46: 5 1 4 5 0 5 S 1 7.4265693 .5047 7.4270740 Err .1D-03 - 47: 5 K 1 5 K 0 S 2 -.0002274 .0004 -.0002270 Err .1D-04 # -1 - 48: 5 K -1 5 K 0 S 3 -.0002038 -.0022 -.0002060 Err .1D-04 # -2 - 49: 5 1 4 5 0 5 S 4 -.0004253 -.0057 -.0004310 Err .1D-04 # -3 - 50: 5 K 1 5 K 0 S 5 -.0004371 .0061 -.0004310 Err .1D-04 # -4 - 51: 5 2 3 5 1 4 S 1 14.7122471 -.1441 14.7121030 Err .1D-03 - 52: 5 K 2 5 K 1 S 2 -.0001224 .0004 -.0001220 Err .1D-04 # -1 - 53: 5 K -2 5 K -1 S 3 -.0001467 -.0003 -.0001470 Err .1D-04 # -2 - 54: 5 2 3 5 1 4 S 4 -.0004033 -.0017 -.0004050 Err .1D-04 # -3 - 55: 5 K 2 5 K 1 S 5 -.0001352 .0002 -.0001350 Err .1D-04 # -4 - 56: 6 1 5 6 0 6 S 1 8.3516669 .4361 8.3521030 Err .1D-03 - 57: 6 K 1 6 K 0 S 2 -.0002957 -.0003 -.0002960 Err .1D-04 # -1 - 58: 6 K -1 6 K 0 S 3 -.0002581 .0011 -.0002570 Err .1D-04 # -2 - 59: 6 1 5 6 0 6 S 4 -.0005446 -.0094 -.0005540 Err .1D-04 # -3 - 60: 6 K 1 6 K 0 S 5 -.0005628 .0088 -.0005540 Err .1D-04 # -4 - 61: 6 2 4 6 1 5 S 1 14.2950358 .0342 14.2950700 Err .1D-03 - 62: 6 K 2 6 K 1 S 2 -.0001412 .0002 -.0001410 Err .1D-04 # -1 - 63: 6 K -2 6 K -1 S 3 -.0001684 -.0006 -.0001690 Err .1D-04 # -2 - 64: 6 2 4 6 1 5 S 4 -.0003755 -.0015 -.0003770 Err .1D-04 # -3 - 65: 6 K 2 6 K 1 S 5 -.0002437 .0017 -.0002420 Err .1D-04 # -4 - 66: 7 1 6 7 0 7 S 1 9.5014572 .1058 9.5015630 Err .1D-03 - 67: 7 K 1 7 K 0 S 2 -.0003813 .0003 -.0003810 Err .1D-04 # -1 - 68: 7 K -1 7 K 0 S 3 -.0003261 .0001 -.0003260 Err .1D-04 # -2 - 69: 7 1 6 7 0 7 S 4 -.0006947 -.0073 -.0007020 Err .1D-04 # -3 - 70: 7 K 1 7 K 0 S 5 -.0007199 .0069 -.0007130 Err .1D-04 # -4 - 71: 7 2 5 7 1 6 S 1 13.9297341 .2159 13.9299500 Err .1D-03 - 72: 7 K 2 7 K 1 S 2 -.0001517 -.0003 -.0001520 Err .1D-04 # -1 - 73: 7 K -2 7 K -1 S 3 -.0001784 .0004 -.0001780 Err .1D-04 # -2 - 74: 7 2 5 7 1 6 S 4 -.0003650 -.0010 -.0003660 Err .1D-04 # -3 - 75: 7 K 2 7 K 1 S 5 -.0002955 .0015 -.0002940 Err .1D-04 # -4 - 76: 8 1 7 8 0 8 S 1 10.8931728 -.6298 10.8925430 Err .1D-03 - 77: 8 K 1 8 K 0 S 2 -.0004842 .0012 -.0004830 Err .1D-04 # -1 - 78: 8 K -1 8 K 0 S 3 -.0004075 .0005 -.0004070 Err .1D-04 # -2 - 79: 8 1 7 8 0 8 S 4 -.0008742 -.0058 -.0008800 Err .1D-04 # -3 - 80: 8 K 1 8 K 0 S 5 -.0009090 .0060 -.0009030 Err .1D-04 # -4 - 81: 8 2 6 8 1 7 S 1 13.6616910 .2990 13.6619900 Err .1D-03 - 82: 8 K 2 8 K 1 S 2 -.0001691 .0011 -.0001680 Err .1D-04 # -1 - 83: 8 K -2 8 K -1 S 3 -.0001916 .0006 -.0001910 Err .1D-04 # -2 - 84: 8 2 6 8 1 7 S 4 -.0003787 -.0003 -.0003790 Err .1D-04 # -3 - 85: 8 K 2 8 K 1 S 5 -.0003427 .0027 -.0003400 Err .1D-04 # -4 - Maximum (obs-calc)/err in line 76 .0006298 RMS deviations (MHz), B and V sorted B V n splittings MHz 1 1 67 .002853 .003279 B V n abs. freq. MHz 1 1 17 .305430 .485095 Parameters and Errors BJ 2.664794341 { .000014281} BK 5.401495986 { .000015953} B- .120367139 { .000001924} \F12 -.367767467 { derived} \F 162.923725388 { derived} 163.125102453 { derived} V1n 16183.746418 { 314.656938} 16183.746418 { 314.656938} rho .030562326 { .000372049} .030841843 { .000367398} beta 2.645077401 { .007354822} .485459016 { .007556426} gamma .519360558 { .011556000} .570116694 { .009475998} \F0 158.597499560 { derived} 158.756472576 { derived} \epsil .559177406 { derived} .611927857 { derived} \delta 2.127450205 { derived} 1.004062774 { derived} Standard Deviation .016749 MHz ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 8.066290327 .000018973 B_x 2.785161479 .000014777 B_y 2.544427202 .000014032 Ray's kappa -.91281 Following values are derived from rho, beta, gamma F0(calc) 158.597499560 3.402526542 I_alpha 3.186551310 .068363785 <(i,x) <(i,y) <(i,z) 43.9691 63.2307 121.8939 d<(i,x) d<(i,y) d<(i,z) .7297 .7073 .4796 Following values are derived from rho, beta, gamma F0(calc) 158.756472576 3.384373116 I_alpha 3.183360412 .067862930 <(i,x) <(i,y) <(i,z) 46.3247 61.0113 57.5286 d<(i,x) d<(i,y) d<(i,z) .6500 .6153 .4919 V1n_1 6.457822 kj +/- .125558 kj 1.542386 kcal +/- .029988 kcal 539.831597 cm +/- 10.4958 cm s= 44.148120 V1n_2 6.457822 kj +/- .125558 kj 1.542386 kcal +/- .029988 kcal 539.831597 cm +/- 10.4958 cm s= 44.148120 F(calc) 162.923725388 F(calc) 163.125102453 Errors of fitted linear combinations .000014281 .000015953 .000001924 314.656937774 .000372049 .000367398 .007354822 .007556426 .011556000 .009475998 Correlation Matrix of fitted linear combinations BJ 1.000 BK .216 1.000 B- .195 -.024 1.000 V1n_1 .052 .011 -.168 1.000 rho_1 -.041 -.018 .150 -.826 1.000 rho_2 -.041 -.019 .149 -.826 .481 1.000 beta_1 .044 -.001 -.124 .815 -.349 -.881 1.000 beta_2 -.045 .000 .128 -.830 .885 .373 -.471 1.000 gamma_ -.045 -.005 .146 -.858 .561 .801 -.834 .632 1.000 gamma_ -.043 -.005 .141 -.818 .760 .541 -.593 .794 .511 1.000 strongest correlation between 8 and 5 ( .8850) Freedom Cofreedom Matrix of linear comb. BJ .952 BK .975 .973 B- .978 .999 .960 V1n_1 .999 1.000 .993 .009 rho_1 1.000 1.000 .994 .496 .028 rho_2 1.000 1.000 .994 .491 .826 .027 beta_1 1.000 1.000 .996 .505 .265 .608 .029 beta_2 1.000 1.000 .996 .490 .603 .256 .829 .028 gamma_ .999 1.000 .995 .623 .760 .733 .631 .837 .239 gamma_ 1.000 1.000 .995 .655 .760 .767 .850 .662 .811 .281 minimum cofreedom between 8 and 6 ( .2559) Eigenvalues and Eigenvector Matrix of SVD-FIT .640206D-04 .000 .000 .001 -.882 .241 .240 -.222 .238 .029 .023 .752385D-03 .000 .000 .000 .008 .504 -.511 .490 .493 -.026 .019 .339375D-02 .000 .002 -.003 -.015 -.507 -.500 -.496 .495 .028 .021 .130550D+00 .000 .000 .000 -.008 .239 -.243 -.280 -.273 -.605 .604 .665580D+00 .125 .048 .172 -.184 -.203 -.174 .244 -.206 .596 .625 .721549D+00 .735 .490 .428 .037 .042 .034 -.050 .040 -.116 -.124 .933605D+00 -.016 .688 -.717 -.017 -.038 .008 .046 .001 .039 .078 .969145D+00 .005 -.035 .036 .012 -.421 .435 .416 .435 -.394 .336 .134985D+01 -.667 .532 .521 .009 .007 .009 -.008 .010 -.020 -.018 .522551D+01 -.002 .005 .002 -.432 -.389 -.388 .386 -.386 -.326 -.329