This text file was updated on 16 May 2006 Supplementary material (ESI) for PCCP This journal is (c) the Owner Societies 2005 ******************************************************************************* ******************************************************************************* Phys. Chem. Chem. Phys. ******************************************************************************* ******************************************************************************* >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Electronic Supplementary Information for: ------------------------------------------------------------------------------- Infrared emission spectra and equilibrium bond lengths of gaseous ZnH2 and ZnD2 ------------------------------------------------------------------------------- Alireza Shayesteh, Iouli E. Gordon, Dominique R. T. Appadoo, Peter F. Bernath* Department of Chemistry, University of Waterloo, Waterloo, ON, Canada, N2L 3G1 * E-mail: bernath@uwaterloo.ca; Fax: +1-519-746-0435; Tel.: +1-519-888-4814 Description: A complete list of the observed line positions and the outputs of the least-squares fitting program. <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S1 Line positions (in cm-1) of the vibration-rotation bands of (64)ZnH2 and the outputs of the least-squares fitting program. =============================================================================== ------------------------------------------------------------------------------- S1.1 Low J lines of the 001-000 fundamental band of (64)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 000 B 3.548217900000D+00 D 4.909700000000D-05 STATE 2 (1SIGMA) (64)ZnH2 001 G 1.889432760000D+03 B 3.506587900000D+00 D 4.904800000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 1.137561848069D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 000 1 B 3.548217940715D+00 8.128D-06 2 D 4.909707884959D-05 2.438D-08 STATE 2 (1SIGMA) (64)ZnH2 001 3 G 1.889432756147D+03 1.187D-04 4 B 3.506587919152D+00 8.473D-06 5 D 4.904846492679D-05 2.734D-08 FINAL VARIANCE 1.135466916923D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnH2 001 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 15 16 1766.70603 .00025 .00100 .2 14 15 1774.90864 -.00023 .00100 -.2 13 14 1783.04444 -.00205 .00300 -.7 12 13 1791.11742 -.00003 .00100 .0 11 12 1799.12042 -.00015 .00100 -.1 10 11 1807.05472 .00008 .00100 .1 9 10 1814.91868 .00020 .00100 .2 8 9 1822.71118 .00029 .00100 .3 7 8 1830.43081 .00012 .00100 .1 6 7 1838.07677 .00008 .00100 .1 5 6 1845.64802 .00032 .00100 .3 4 5 1853.14256 .00002 .00100 .0 3 4 1860.55978 -.00025 .00100 -.2 2 3 1867.89855 -.00042 .00100 -.4 1 2 1875.15808 -.00012 .00100 -.1 0 1 1882.33625 -.00027 .00100 -.3 1 0 1896.44520 -.00054 .00100 -.5 2 1 1903.37438 .00010 .00100 .1 3 2 1910.21740 .00019 .00100 .2 4 3 1916.97347 .00012 .00100 .1 5 4 1923.64187 .00034 .00100 .3 6 5 1930.22094 .00036 .00100 .4 7 6 1936.70948 .00016 .00100 .2 8 7 1943.10679 .00021 .00100 .2 9 8 1949.41110 -.00010 .00100 -.1 10 9 1955.62205 .00004 .00100 .0 11 10 1961.73788 .00004 .00100 .0 12 11 1967.75711 -.00042 .00100 -.4 13 12 1973.67924 -.00066 .00100 -.7 14 13 1979.50364 -.00017 .00100 -.2 15 14 1985.22875 .00067 .00100 .7 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S1.2 The 001-000, 002-001, 003-002, 004-003 and 200-001 bands of (64)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 000 B 3.548214300000D+00 D 4.922500000000D-05 H 4.270000000000D-10 STATE 2 (1SIGMA) (64)ZnH2 001 G 1.889433100000D+03 B 3.506565000000D+00 D 4.900100000000D-05 STATE 3 (TERM) (64)ZnH2 001, J=16 E 2.839599000000D+03 STATE 4 (TERM) (64)ZnH2 001, J=17 E 2.957882700000D+03 STATE 5 (TERM) (64)ZnH2 001, J=18 E 3.082906400000D+03 STATE 6 (TERM) (64)ZnH2 001, J=19 E 3.214831900000D+03 STATE 7 (TERM) (64)ZnH2 001, J=20 E 3.353532400000D+03 STATE 8 (TERM) (64)ZnH2 001, J=21 E 3.498996500000D+03 STATE 9 (TERM) (64)ZnH2 001, J=22 E 3.651202200000D+03 STATE 10 (TERM) (64)ZnH2 001, J=23 E 3.810124900000D+03 STATE 11 (TERM) (64)ZnH2 001, J=24 E 3.975738300000D+03 STATE 12 (TERM) (64)ZnH2 001, J=25 E 4.148014700000D+03 STATE 13 (TERM) (64)ZnH2 001, J=26 E 4.326925800000D+03 STATE 14 (TERM) (64)ZnH2 001, J=27 E 4.512439700000D+03 STATE 15 (TERM) (64)ZnH2 001, J=28 E 4.704532200000D+03 STATE 16 (1SIGMA) (64)ZnH2 002 G 3.772292980000D+03 B 3.457809100000D+00 D 4.729300000000D-05 STATE 17 (1SIGMA) (64)ZnH2 003 G 5.605283500000D+03 B 3.419591500000D+00 D 4.843300000000D-05 STATE 18 (1SIGMA) (64)ZnH2 004 G 7.422500300000D+03 B 3.372528000000D+00 D 4.657000000000D-05 STATE 19 (1SIGMA) (64)ZnH2 200 G 3.712969420000D+03 B 3.451241000000D+00 D 5.035300000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 4.972206402801D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 000 1 B 3.548214275039D+00 8.553D-06 2 D 4.922534323712D-05 2.462D-08 3 H 4.272743446027D-10 2.157D-11 STATE 2 (1SIGMA) (64)ZnH2 001 4 G 1.889433103595D+03 2.357D-04 5 B 3.506565033012D+00 8.298D-06 6 D 4.900100749675D-05 2.343D-08 STATE 3 (TERM) (64)ZnH2 001, J=16 7 E 2.839598963890D+03 1.198D-03 STATE 4 (TERM) (64)ZnH2 001, J=17 8 E 2.957882727024D+03 1.314D-03 STATE 5 (TERM) (64)ZnH2 001, J=18 9 E 3.082906369648D+03 1.342D-03 STATE 6 (TERM) (64)ZnH2 001, J=19 10 E 3.214831874742D+03 1.353D-03 STATE 7 (TERM) (64)ZnH2 001, J=20 11 E 3.353532414629D+03 1.396D-03 STATE 8 (TERM) (64)ZnH2 001, J=21 12 E 3.498996466623D+03 1.439D-03 STATE 9 (TERM) (64)ZnH2 001, J=22 13 E 3.651202166035D+03 1.517D-03 STATE 10 (TERM) (64)ZnH2 001, J=23 14 E 3.810124930549D+03 1.584D-03 STATE 11 (TERM) (64)ZnH2 001, J=24 15 E 3.975738260257D+03 1.596D-03 STATE 12 (TERM) (64)ZnH2 001, J=25 16 E 4.148014671312D+03 2.239D-03 STATE 13 (TERM) (64)ZnH2 001, J=26 17 E 4.326925787425D+03 2.360D-03 STATE 14 (TERM) (64)ZnH2 001, J=27 18 E 4.512439651899D+03 2.580D-03 STATE 15 (TERM) (64)ZnH2 001, J=28 19 E 4.704532155901D+03 2.960D-03 STATE 16 (1SIGMA) (64)ZnH2 002 20 G 3.772292978291D+03 3.337D-04 21 B 3.457809069653D+00 6.547D-06 22 D 4.729295439561D-05 1.026D-08 STATE 17 (1SIGMA) (64)ZnH2 003 23 G 5.605283502344D+03 5.614D-04 24 B 3.419591455759D+00 8.831D-06 25 D 4.843287810045D-05 1.877D-08 STATE 18 (1SIGMA) (64)ZnH2 004 26 G 7.422500298173D+03 7.506D-04 27 B 3.372527626741D+00 1.229D-05 28 D 4.657024499484D-05 3.133D-08 STATE 19 (1SIGMA) (64)ZnH2 200 29 G 3.712969423535D+03 5.979D-04 30 B 3.451240516302D+00 1.478D-05 31 D 5.035267505593D-05 5.713D-08 FINAL VARIANCE 4.964960115267D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnH2 001 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 15 16 1766.70603 .00077 .00100 .8 14 15 1774.90864 -.00022 .00100 -.2 13 14 1783.04444 -.00227 .00300 -.8 12 13 1791.11742 -.00031 .00100 -.3 11 12 1799.12042 -.00037 .00100 -.4 10 11 1807.05472 -.00006 .00100 -.1 9 10 1814.91868 .00014 .00100 .1 8 9 1822.71118 .00029 .00100 .3 7 8 1830.43081 .00013 .00100 .1 6 7 1838.07677 .00008 .00100 .1 5 6 1845.64802 .00026 .00100 .3 4 5 1853.14256 -.00011 .00100 -.1 3 4 1860.55978 -.00045 .00100 -.4 2 3 1867.89855 -.00070 .00100 -.7 1 2 1875.15808 -.00044 .00100 -.4 0 1 1882.33625 -.00062 .00100 -.6 1 0 1896.44520 -.00084 .00100 -.8 2 1 1903.37438 -.00012 .00100 -.1 3 2 1910.21740 .00009 .00100 .1 4 3 1916.97347 .00015 .00100 .1 5 4 1923.64187 .00052 .00100 .5 6 5 1930.22094 .00068 .00100 .7 7 6 1936.70948 .00060 .00100 .6 8 7 1943.10679 .00073 .00100 .7 9 8 1949.41110 .00045 .00100 .5 10 9 1955.62205 .00058 .00100 .6 11 10 1961.73788 .00050 .00100 .5 12 11 1967.75711 -.00009 .00100 -.1 13 12 1973.67924 -.00049 .00100 -.5 14 13 1979.50364 -.00014 .00100 -.1 15 14 1985.22875 .00061 .00100 .6 Upper State = 3 (64)ZnH2 001, J=16 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 16 17 1758.44202 -.00040 .00100 -.4 16 15 1990.85635 -.00066 .00100 -.7 Upper State = 4 (64)ZnH2 001, J=17 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 17 18 1750.13401 .00006 .00100 .1 17 16 1996.40167 -.00006 .00100 -.1 Upper State = 5 (64)ZnH2 001, J=18 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 18 19 1741.66954 -.00010 .00100 -.1 18 17 2001.74938 -.00044 .00100 -.4 Upper State = 6 (64)ZnH2 001, J=19 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 19 20 1733.23454 .00097 .00100 1.0 19 18 2007.08256 -.00053 .00100 -.5 Upper State = 7 (64)ZnH2 001, J=20 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 20 21 1724.72153 -.00061 .00100 -.6 20 19 2012.29469 -.00099 .00100 -1.0 Upper State = 8 (64)ZnH2 001, J=21 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 21 22 1716.14844 .00029 .00100 .3 21 20 2017.39873 .00056 .00100 .6 Upper State = 9 (64)ZnH2 001, J=22 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 22 23 1707.51462 -.00056 .00100 -.6 22 21 2022.39226 .00037 .00100 .4 Upper State = 10 (64)ZnH2 001, J=23 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 23 24 1698.82501 -.00019 .00100 -.2 23 22 2027.27680 .00019 .00100 .2 Upper State = 11 (64)ZnH2 001, J=24 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 24 25 1690.07949 .00014 .00100 .1 24 23 2032.05187 .00060 .00100 .6 Upper State = 12 (64)ZnH2 001, J=25 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 25 26 1681.27673 -.00215 .00300 -.7 25 24 2036.71709 .00215 .00300 .7 Upper State = 13 (64)ZnH2 001, J=26 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 26 27 1672.42348 -.00175 .00300 -.6 26 25 2041.26863 .00175 .00300 .6 Upper State = 14 (64)ZnH2 001, J=27 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 27 28 1663.51764 .00030 .00300 .1 27 26 2045.70356 -.00030 .00300 -.1 Upper State = 15 (64)ZnH2 001, J=28 Lower State = 1 (64)ZnH2 000 J J OBS OBS-CALC UNC DIV # 28 29 1654.56308 .00004 .00300 .0 28 27 2050.03156 -.00004 .00300 .0 Upper State = 16 (64)ZnH2 002 Lower State = 2 (64)ZnH2 001 J J OBS OBS-CALC UNC DIV # 14 15 1768.16067 -.00034 .00100 -.3 13 14 1776.39735 .00047 .00100 .5 12 13 1784.55668 .00124 .00100 1.2 11 12 1792.63550 .00052 .00100 .5 10 11 1800.63403 .00019 .00100 .2 9 10 1808.55058 .00020 .00100 .2 8 9 1816.38238 -.00064 .00100 -.6 7 8 1824.12991 -.00030 .00100 -.3 6 7 1831.79003 -.00043 .00100 -.4 5 6 1839.36174 -.00055 .00100 -.5 4 5 1846.84303 -.00126 .00100 -1.3 3 4 1854.23462 -.00045 .00100 -.5 1 2 1868.73723 -.00045 .00100 -.4 0 1 1875.84414 -.00280 .00300 -.9 1 0 1889.77769 .00239 .00300 .8 2 1 1896.59290 .00081 .00100 .8 3 2 1903.30919 .00004 .00100 .0 4 3 1909.92733 .00192 .00300 .6 5 4 1916.44040 .00052 .00100 .5 6 5 1922.85128 -.00030 .00100 -.3 7 6 1929.16023 .00065 .00100 .7 8 7 1935.36325 .00026 .00100 .3 9 8 1941.46156 .00060 .00100 .6 10 9 1947.45142 -.00126 .00100 -1.3 11 10 1953.33790 .00050 .00100 .5 12 11 1959.11518 .00080 .00100 .8 13 12 1964.78373 .00079 .00100 .8 14 13 1970.34222 -.00021 .00100 -.2 15 14 1975.79233 .00007 .00100 .1 16 15 1981.12968 -.00219 .00300 -.7 Upper State = 16 (64)ZnH2 002 Lower State = 3 (64)ZnH2 001, J=16 J J OBS OBS-CALC UNC DIV # 15 16 1759.84390 -.00022 .00100 -.2 17 16 1986.35439 -.00088 .00100 -.9 Upper State = 16 (64)ZnH2 002 Lower State = 5 (64)ZnH2 001, J=18 J J OBS OBS-CALC UNC DIV # 19 18 1996.52441 -.00054 .00100 -.5 Upper State = 16 (64)ZnH2 002 Lower State = 6 (64)ZnH2 001, J=19 J J OBS OBS-CALC UNC DIV # 18 19 1734.50041 .00018 .00100 .2 20 19 2001.39869 .00025 .00100 .3 Upper State = 16 (64)ZnH2 002 Lower State = 7 (64)ZnH2 001, J=20 J J OBS OBS-CALC UNC DIV # 19 20 1725.89810 -.00081 .00100 -.8 21 20 2006.17316 -.00080 .00100 -.8 Upper State = 16 (64)ZnH2 002 Lower State = 8 (64)ZnH2 001, J=21 J J OBS OBS-CALC UNC DIV # 20 21 1717.23432 .00048 .00100 .5 22 21 2010.84262 .00342 .00300 1.1 Upper State = 16 (64)ZnH2 002 Lower State = 9 (64)ZnH2 001, J=22 J J OBS OBS-CALC UNC DIV # 21 22 1708.50183 -.00238 .00300 -.8 23 22 2015.39114 .00007 .00100 .1 Upper State = 16 (64)ZnH2 002 Lower State = 11 (64)ZnH2 001, J=24 J J OBS OBS-CALC UNC DIV # 23 24 1690.85571 .00074 .00100 .7 Upper State = 17 (64)ZnH2 003 Lower State = 16 (64)ZnH2 002 J J OBS OBS-CALC UNC DIV # 20 21 1673.26297 .00099 .00200 .5 19 20 1681.50542 .00118 .00200 .6 18 19 1689.68700 -.00055 .00200 -.3 17 18 1697.80889 -.00243 .00200 -1.2 16 17 1705.87479 -.00010 .00200 .0 15 16 1713.87787 .00028 .00200 .1 14 15 1721.81804 -.00070 .00200 -.3 13 14 1729.69754 -.00005 .00200 .0 12 13 1737.51320 -.00021 .00200 -.1 11 12 1745.26769 .00228 .00200 1.1 10 11 1752.95300 .00022 .00200 .1 9 10 1760.57480 .00010 .00200 .1 8 9 1768.13245 .00216 .00200 1.1 7 8 1775.61547 -.00320 .00600 -.5 6 7 1783.04444 .00551 .00600 .9 5 6 1790.38968 -.00044 .00200 -.2 4 5 1797.67101 -.00026 .00200 -.1 3 4 1804.88141 .00003 .00200 .0 2 3 1812.01853 -.00090 .00200 -.5 1 2 1819.08444 .00008 .00200 .0 0 1 1826.07443 -.00067 .00200 -.3 1 0 1839.82478 -.00473 .00600 -.8 2 1 1846.58884 -.00206 .00200 -1.0 3 2 1853.27368 .00018 .00200 .1 4 3 1859.87570 -.00038 .00200 -.2 5 4 1866.39798 .00057 .00200 .3 6 5 1872.83610 -.00012 .00200 -.1 7 6 1879.19182 .00062 .00200 .3 8 7 1885.46171 .00067 .00200 .3 9 8 1891.64868 .00432 .00600 .7 10 9 1897.74041 .00061 .00200 .3 11 10 1903.74468 -.00127 .00200 -.6 12 11 1909.66182 .00046 .00200 .2 13 12 1915.48500 .00042 .00200 .2 14 13 1921.21358 -.00054 .00200 -.3 15 14 1926.85060 .00215 .00200 1.1 16 15 1932.38331 -.00273 .00200 -1.4 17 16 1937.82364 -.00166 .00200 -.8 18 17 1943.16382 -.00083 .00200 -.4 19 18 1948.40457 .00213 .00200 1.1 20 19 1953.54231 .00528 .00600 .9 Upper State = 18 (64)ZnH2 004 Lower State = 17 (64)ZnH2 003 J J OBS OBS-CALC UNC DIV # 19 20 1664.36623 -.00147 .00200 -.7 18 19 1672.72453 .00137 .00200 .7 17 18 1681.01587 .00165 .00200 .8 16 17 1689.24274 .00381 .00600 .6 15 16 1697.39564 .00028 .00200 .1 14 15 1705.48435 .00272 .00200 1.4 13 14 1713.49675 .00083 .00200 .4 12 13 1721.44307 .00665 .00600 1.1 11 12 1729.30121 -.00019 .00200 -.1 10 11 1737.08733 -.00183 .00200 -.9 9 10 1744.79841 .00037 .00200 .2 8 9 1752.42772 .00128 .00200 .6 7 8 1759.97300 .00021 .00200 .1 6 7 1767.43260 -.00297 .00200 -1.5 5 6 1774.81372 .00041 .00200 .2 4 5 1782.10345 -.00112 .00200 -.6 3 4 1789.30832 .00035 .00200 .2 2 3 1796.42469 .00253 .00200 1.3 1 2 1803.44849 .00263 .00200 1.3 1 0 1823.96538 .00372 .00600 .6 2 1 1830.61084 -.00046 .00200 -.2 3 2 1837.16272 -.00190 .00200 -.9 4 3 1843.61908 -.00152 .00200 -.8 5 4 1849.97948 .00122 .00200 .6 6 5 1856.23432 -.00233 .00200 -1.2 7 6 1862.39480 -.00009 .00200 .0 8 7 1868.45490 .00277 .00200 1.4 9 8 1874.40791 .00036 .00200 .2 10 9 1880.26005 -.00036 .00200 -.2 11 10 1886.00884 -.00114 .00200 -.6 12 11 1891.64868 -.00691 .00600 -1.2 13 12 1897.19423 -.00240 .00200 -1.2 14 13 1902.62762 -.00488 .00600 -.8 15 14 1907.96871 .00605 .00600 1.0 16 15 1913.18421 -.00243 .00200 -1.2 17 16 1918.30559 .00161 .00200 .8 18 17 1923.30711 -.00717 .00600 -1.2 19 18 1928.21229 -.00489 .00600 -.8 Upper State = 19 (64)ZnH2 200 Lower State = 2 (64)ZnH2 001 J J OBS OBS-CALC UNC DIV # 14 15 1707.32096 -.00217 .00200 -1.1 13 14 1715.77583 -.00067 .00200 -.3 12 13 1724.13331 .00058 .00200 .3 11 12 1732.39090 -.00017 .00200 -.1 10 11 1740.55060 -.00012 .00200 -.1 9 10 1748.61089 .00002 .00200 .0 8 9 1756.57312 .00246 .00200 1.2 7 8 1764.42922 .00000 .00200 .0 6 7 1772.18451 -.00111 .00200 -.6 5 6 1779.84019 .00127 .00200 .6 4 5 1787.38719 -.00095 .00200 -.5 3 4 1794.83124 -.00102 .00200 -.5 2 3 1802.17038 .00015 .00200 .1 1 2 1809.40329 .00232 .00200 1.2 0 1 1816.52069 -.00270 .00200 -1.3 1 0 1830.44563 .00703 .00600 1.2 3 2 1843.90774 .00141 .00200 .7 4 3 1850.46667 -.00259 .00200 -1.3 5 4 1856.91804 .00152 .00200 .8 6 5 1863.24758 .00083 .00200 .4 7 6 1869.45856 -.00003 .00200 .0 8 7 1875.54988 -.00075 .00200 -.4 9 8 1881.52081 -.00064 .00200 -.3 10 9 1887.36809 -.00147 .00200 -.7 11 10 1893.09295 -.00053 .00200 -.3 12 11 1898.69340 .00173 .00200 .9 13 12 1904.16209 -.00047 .00200 -.2 14 13 1909.50673 .00218 .00200 1.1 15 14 1914.71601 -.00001 .00200 .0 Upper State = 19 (64)ZnH2 200 Lower State = 3 (64)ZnH2 001, J=16 J J OBS OBS-CALC UNC DIV # 15 16 1698.76801 .00014 .00200 .1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S1.3 The 011-010 band of (64)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (64)ZnH2 010 B 3.542900000000D+00 D 4.985000000000D-05 Q -5.946400000000D-02 QD 2.920000000000D-06 STATE 2 (1PI) (64)ZnH2 011 G 1.876966900000D+03 B 3.501569000000D+00 D 4.979200000000D-05 Q -5.850900000000D-02 QD 2.784000000000D-06 STATE 3 (TERM) (64)ZnH2 011(f), J=18 E 3.075064500000D+03 STATE 4 (TERM) (64)ZnH2 011(f), J=19 E 3.207876100000D+03 STATE 5 (TERM) (64)ZnH2 011(f), J=20 E 3.347280300000D+03 STATE 6 (TERM) (64)ZnH2 011(e), J=7 E 2.067809100000D+03 STATE 7 (TERM) (64)ZnH2 011(e), J=20 E 3.323345500000D+03 STATE 8 (TERM) (64)ZnH2 011(e), J=21 E 3.467406900000D+03 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 8.198892461861D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (64)ZnH2 010 1 B 3.542900208850D+00 1.039D-05 2 D 4.985047339767D-05 1.761D-08 3 Q -5.946380559027D-02 2.081D-05 4 QD 2.920037778062D-06 3.517D-08 STATE 2 (1PI) (64)ZnH2 011 5 G 1.876966899327D+03 2.416D-04 6 B 3.501568769389D+00 1.093D-05 7 D 4.979196012446D-05 2.122D-08 8 Q -5.850888814606D-02 2.143D-05 9 QD 2.784089513498D-06 4.056D-08 STATE 3 (TERM) (64)ZnH2 011(f), J=18 10 E 3.075064499489D+03 2.600D-03 STATE 4 (TERM) (64)ZnH2 011(f), J=19 11 E 3.207876069909D+03 3.233D-03 STATE 5 (TERM) (64)ZnH2 011(f), J=20 12 E 3.347280277141D+03 2.778D-03 STATE 6 (TERM) (64)ZnH2 011(e), J=7 13 E 2.067809137901D+03 9.921D-04 STATE 7 (TERM) (64)ZnH2 011(e), J=20 14 E 3.323345543987D+03 2.937D-03 STATE 8 (TERM) (64)ZnH2 011(e), J=21 15 E 3.467406929889D+03 2.992D-03 FINAL VARIANCE 8.169299698536D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnH2 011 Lower State = 1 (64)ZnH2 010 J PAR J PAR OBS OBS-CALC UNC DIV # 17 f 18 f 1736.80658 .00144 .00100 1.4 16 f 17 f 1745.18140 .00039 .00100 .4 15 f 16 f 1753.49466 .00005 .00100 .1 14 f 15 f 1761.74423 -.00042 .00100 -.4 13 f 14 f 1769.93047 .00060 .00100 .6 12 f 13 f 1778.04936 .00037 .00100 .4 11 f 12 f 1786.10136 .00062 .00100 .6 10 f 11 f 1794.08412 .00027 .00100 .3 9 f 10 f 1801.99716 .00011 .00100 .1 8 f 9 f 1809.83926 .00017 .00100 .2 7 f 8 f 1817.60883 .00013 .00100 .1 6 f 7 f 1825.30429 -.00034 .00100 -.3 5 f 6 f 1832.92422 -.00140 .00100 -1.4 4 f 5 f 1840.46964 -.00080 .00100 -.8 3 f 4 f 1847.93703 -.00079 .00100 -.8 2 f 3 f 1855.32551 -.00102 .00100 -1.0 1 f 2 f 1862.63482 -.00051 .00100 -.5 2 f 1 f 1891.04674 .00007 .00100 .1 3 f 2 f 1897.93776 .00037 .00100 .4 4 f 3 f 1904.74086 .00004 .00100 .0 5 f 4 f 1911.45641 .00067 .00100 .7 6 f 5 f 1918.08150 .00058 .00100 .6 7 f 6 f 1924.61596 .00079 .00100 .8 8 f 7 f 1931.05840 .00114 .00100 1.1 9 f 8 f 1937.40680 .00080 .00100 .8 10 f 9 f 1943.66062 .00046 .00100 .5 11 f 10 f 1949.81939 .00082 .00100 .8 12 f 11 f 1955.87967 -.00034 .00100 -.3 13 f 12 f 1961.84135 -.00194 .00100 -1.9 14 f 13 f 1967.70638 -.00084 .00100 -.8 15 f 14 f 1973.46881 -.00181 .00100 -1.8 16 f 15 f 1979.13108 -.00120 .00100 -1.2 17 f 16 f 1984.69185 .00081 .00100 .8 19 e 20 e 1722.49983 -.00025 .00100 -.3 18 e 19 e 1730.85882 .00034 .00100 .3 17 e 18 e 1739.15714 -.00006 .00100 -.1 16 e 17 e 1747.39592 .00085 .00100 .8 15 e 16 e 1755.57123 .00027 .00100 .3 14 e 15 e 1763.68232 -.00136 .00100 -1.4 13 e 14 e 1771.73282 .00072 .00100 .7 12 e 13 e 1779.71623 .00118 .00100 1.2 11 e 12 e 1787.63193 .00056 .00100 .6 10 e 11 e 1795.47991 .00001 .00100 .0 9 e 10 e 1803.25866 -.00083 .00100 -.8 8 e 9 e 1810.96699 -.00198 .00300 -.7 6 e 7 e 1826.17600 .00302 .00300 1.0 5 e 6 e 1833.66609 .00090 .00300 .3 4 e 5 e 1841.08214 -.00052 .00100 -.5 3 e 4 e 1848.42379 -.00043 .00100 -.4 2 e 3 e 1855.68835 -.00037 .00100 -.4 1 e 2 e 1862.87373 -.00127 .00100 -1.3 2 e 1 e 1890.81530 .00067 .00100 .7 3 e 2 e 1897.59308 .00072 .00100 .7 4 e 3 e 1904.28648 .00158 .00100 1.6 5 e 4 e 1910.89342 .00234 .00300 .8 6 e 5 e 1917.41323 .00348 .00300 1.2 8 e 7 e 1930.17886 -.00101 .00300 -.3 9 e 8 e 1936.42786 -.00114 .00100 -1.1 10 e 9 e 1942.58711 .00115 .00100 1.1 11 e 10 e 1948.64972 .00013 .00100 .1 12 e 11 e 1954.61809 -.00063 .00100 -.6 13 e 12 e 1960.49166 -.00052 .00100 -.5 14 e 13 e 1966.26990 .00108 .00100 1.1 15 e 14 e 1971.94596 -.00151 .00100 -1.5 16 e 15 e 1977.52754 .00058 .00100 .6 17 e 16 e 1983.00458 -.00155 .00100 -1.6 18 e 17 e 1988.38029 -.00353 .00300 -1.2 19 e 18 e 1993.65983 .00098 .00100 1.0 Upper State = 3 (64)ZnH2 011(f), J=18 Lower State = 1 (64)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 18 19 f 1728.37785 -.00075 .00100 -.7 18 17 f 1990.15677 .00075 .00100 .7 Upper State = 4 (64)ZnH2 011(f), J=19 Lower State = 1 (64)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 19 20 f 1719.92055 -.00228 .00300 -.8 19 18 f 1995.54850 .00228 .00300 .8 Upper State = 5 (64)ZnH2 011(f), J=20 Lower State = 1 (64)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 20 21 f 1711.17244 -.00061 .00100 -.6 20 19 f 2000.59498 .00061 .00100 .6 Upper State = 6 (64)ZnH2 011(e), J=7 Lower State = 1 (64)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 7 8 e 1818.64714 -.00051 .00100 -.5 7 6 e 1923.88070 .00051 .00100 .5 Upper State = 7 (64)ZnH2 011(e), J=20 Lower State = 1 (64)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 20 21 e 1714.08724 -.00009 .00100 -.1 20 19 e 1998.83432 .00009 .00100 .1 Upper State = 8 (64)ZnH2 011(e), J=21 Lower State = 1 (64)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 21 22 e 1705.62557 -.00040 .00100 -.4 21 20 e 2003.91379 .00040 .00100 .4 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S1.4 The 101-100 band of (64)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 100 B 3.496356000000D+00 D 4.899400000000D-05 STATE 2 (1SIGMA) (64)ZnH2 101 G 1.827656210000D+03 B 3.454273000000D+00 D 4.932000000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 2.870509418478D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 100 1 B 3.496355569425D+00 2.676D-05 2 D 4.899400914159D-05 7.660D-08 STATE 2 (1SIGMA) (64)ZnH2 101 3 G 1.827656209153D+03 4.575D-04 4 B 3.454273225857D+00 2.655D-05 5 D 4.932113895048D-05 7.679D-08 FINAL VARIANCE 2.861941781172D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnH2 101 Lower State = 1 (64)ZnH2 100 J J OBS OBS-CALC UNC DIV # 15 16 1706.45710 .00016 .00200 .1 14 15 1714.57587 .00063 .00200 .3 13 14 1722.62546 -.00073 .00200 -.4 12 13 1730.60879 .00007 .00200 .0 11 12 1738.52200 .00025 .00200 .1 10 11 1746.36399 -.00022 .00200 -.1 9 10 1754.13331 -.00170 .00200 -.9 7 8 1769.45798 .00076 .00200 .4 6 7 1777.00687 .00045 .00200 .2 5 6 1784.48082 .00131 .00200 .7 4 5 1791.87435 -.00102 .00200 -.5 3 4 1799.18949 -.00338 .00600 -.6 2 3 1806.43191 .00105 .00200 .5 1 2 1813.59187 .00368 .00600 .6 0 1 1820.66282 -.00087 .00200 -.4 2 1 1841.38824 .00068 .00200 .3 3 2 1848.12086 -.00316 .00600 -.5 4 3 1854.77169 -.00104 .00200 -.5 5 4 1861.33459 .00209 .00200 1.0 6 5 1867.80118 -.00093 .00200 -.5 7 6 1874.17966 -.00067 .00200 -.3 8 7 1880.46498 -.00095 .00200 -.5 9 8 1886.65804 .00036 .00200 .2 10 9 1892.75438 .00005 .00200 .0 11 10 1898.75381 -.00081 .00200 -.4 12 11 1904.65759 .00030 .00200 .2 13 12 1910.46163 .00056 .00200 .3 14 13 1916.16636 .00167 .00200 .8 15 14 1921.77002 .00317 .00600 .5 16 15 1927.26481 -.00146 .00200 -.7 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S1.5 The 021-020 band of (64)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (64)ZnH2 020 g22 1.645200000000D+00 B-Sigma 3.539086000000D+00 D-Sigma 5.099000000000D-05 B-Delta 3.537753000000D+00 D-Delta 5.083200000000D-05 Q -5.973500000000D-02 QD 2.950000000000D-06 STATE 2 (1SIGDEL) (64)ZnH2 021 g22 1.603800000000D+00 B-Sigma 3.498055000000D+00 D-Sigma 5.095000000000D-05 G-Delta 1.864552100000D+03 B-Delta 3.496759000000D+00 D-Delta 5.086200000000D-05 Q -5.876400000000D-02 QD 2.810000000000D-06 STATE 3 (TERM) (64)ZnH2 021 Del(f), J=5 E 1.955445800000D+03 STATE 4 (TERM) (64)ZnH2 021 Del(f), J=6 E 1.997348400000D+03 STATE 5 (TERM) (64)ZnH2 021 Del(e), J=8 E 2.100275300000D+03 STATE 6 (TERM) (64)ZnH2 021 Del(e), J=9 E 2.162272000000D+03 STATE 7 (TERM) (64)ZnH2 021 Del(e), J=10 E 2.231079300000D+03 STATE 8 (TERM) (64)ZnH2 021 Del(e), J=11 E 2.306577500000D+03 INITIAL VARIANCE 6.816686044678D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 7 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (64)ZnH2 020 1 g22 1.645184564836D+00 6.973D-03 2 B-Sigma 3.539086354664D+00 5.123D-05 3 D-Sigma 5.099215674096D-05 1.155D-07 4 B-Delta 3.537752504661D+00 2.416D-05 5 D-Delta 5.083216186928D-05 4.130D-08 6 Q -5.973518253118D-02 6.699D-05 7 QD 2.948855787015D-06 1.057D-07 STATE 2 (1SIGDEL) (64)ZnH2 021 8 g22 1.603839608683D+00 6.963D-03 9 B-Sigma 3.498054621376D+00 5.093D-05 10 D-Sigma 5.094637946250D-05 1.105D-07 11 G-Delta 1.864552107718D+03 4.850D-04 12 B-Delta 3.496758660872D+00 2.466D-05 13 D-Delta 5.086215475565D-05 4.380D-08 14 Q -5.876375905440D-02 6.609D-05 15 QD 2.807382393704D-06 1.027D-07 STATE 3 (TERM) (64)ZnH2 021 Del(f), J=5 16 E 1.955445800288D+03 1.320D-03 STATE 4 (TERM) (64)ZnH2 021 Del(f), J=6 17 E 1.997348351328D+03 1.459D-03 STATE 5 (TERM) (64)ZnH2 021 Del(e), J=8 18 E 2.100275259052D+03 2.359D-03 STATE 6 (TERM) (64)ZnH2 021 Del(e), J=9 19 E 2.162271990007D+03 2.728D-03 STATE 7 (TERM) (64)ZnH2 021 Del(e), J=10 20 E 2.231079304909D+03 3.046D-03 STATE 8 (TERM) (64)ZnH2 021 Del(e), J=11 21 E 2.306577525969D+03 3.306D-03 FINAL VARIANCE 6.778336815976D-01 Notes: PAR=f, F=1 corresponds to Delta state f levels PAR=e, F=2 corresponds to Delta state e levels PAR=e, F=1 corresponds to Sigma state e levels TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnH2 021 Lower State = 1 (64)ZnH2 020 J PAR F J PAR F OBS OBS-CALC UNC DIV # 21 f 1 22 f 1 1692.25516 -.00152 .00200 -.8 19 f 1 20 f 1 1709.23580 .00136 .00200 .7 17 f 1 18 f 1 1725.98300 .00169 .00200 .8 16 f 1 17 f 1 1734.26351 -.00164 .00200 -.8 15 f 1 16 f 1 1742.48825 .00062 .00200 .3 14 f 1 15 f 1 1750.64813 .00057 .00200 .3 13 f 1 14 f 1 1758.74512 .00139 .00200 .7 12 f 1 13 f 1 1766.77479 -.00014 .00200 -.1 11 f 1 12 f 1 1774.73976 -.00018 .00200 -.1 10 f 1 11 f 1 1782.63788 .00033 .00200 .2 9 f 1 10 f 1 1790.46550 -.00106 .00200 -.5 8 f 1 9 f 1 1798.22324 -.00251 .00200 -1.3 7 f 1 8 f 1 1805.91161 -.00229 .00200 -1.1 4 f 1 5 f 1 1828.54229 .00227 .00200 1.1 3 f 1 4 f 1 1835.93181 -.00008 .00200 .0 2 f 1 3 f 1 1843.24482 -.00183 .00200 -.9 3 f 1 2 f 1 1885.44799 .00037 .00200 .2 4 f 1 3 f 1 1892.19063 .00217 .00200 1.1 7 f 1 6 f 1 1911.88245 -.00238 .00200 -1.2 8 f 1 7 f 1 1918.26942 -.00141 .00200 -.7 9 f 1 8 f 1 1924.56369 -.00136 .00200 -.7 10 f 1 9 f 1 1930.76859 .00231 .00200 1.2 11 f 1 10 f 1 1936.87270 -.00058 .00200 -.3 12 f 1 11 f 1 1942.88473 -.00009 .00200 .0 13 f 1 12 f 1 1948.79821 -.00147 .00200 -.7 14 f 1 13 f 1 1954.61809 .00146 .00200 .7 15 f 1 14 f 1 1960.33371 -.00072 .00200 -.4 16 f 1 15 f 1 1965.94988 -.00198 .00200 -1.0 17 f 1 16 f 1 1971.46906 .00137 .00200 .7 18 f 1 17 f 1 1976.88095 .00027 .00200 .1 19 f 1 18 f 1 1982.19256 .00296 .00200 1.5 21 f 1 20 f 1 1992.48846 -.00183 .00200 -.9 16 e 1 17 e 1 1732.07670 -.00101 .00200 -.5 15 e 1 16 e 1 1740.44972 .00051 .00200 .3 14 e 1 15 e 1 1748.76116 .00089 .00200 .4 13 e 1 14 e 1 1757.00878 -.00146 .00200 -.7 12 e 1 13 e 1 1765.19914 .00046 .00200 .2 11 e 1 12 e 1 1773.32472 -.00060 .00200 -.3 10 e 1 11 e 1 1781.39160 .00161 .00200 .8 9 e 1 10 e 1 1789.39283 .00055 .00200 .3 8 e 1 9 e 1 1797.33199 .00114 .00200 .6 7 e 1 8 e 1 1805.20167 -.00037 .00200 -.2 6 e 1 7 e 1 1812.99859 .00024 .00200 .1 5 e 1 6 e 1 1820.70816 .00027 .00200 .1 4 e 1 5 e 1 1828.31621 -.00059 .00200 -.3 2 e 1 3 e 1 1843.19656 -.00065 .00200 -.3 1 e 1 2 e 1 1850.46667 -.00276 .00200 -1.4 0 e 1 1 e 1 1857.63506 -.00446 .00600 -.7 1 e 1 0 e 1 1871.71429 .00090 .00200 .4 2 e 1 1 e 1 1878.63505 -.00188 .00200 -.9 3 e 1 2 e 1 1885.49810 .00106 .00200 .5 4 e 1 3 e 1 1892.29953 -.00108 .00200 -.5 5 e 1 4 e 1 1899.05134 .00146 .00200 .7 6 e 1 5 e 1 1905.74047 .00035 .00200 .2 7 e 1 6 e 1 1912.36130 .00113 .00200 .6 8 e 1 7 e 1 1918.89794 .00129 .00200 .6 9 e 1 8 e 1 1925.34100 .00235 .00200 1.2 10 e 1 9 e 1 1931.68004 .00042 .00200 .2 11 e 1 10 e 1 1937.91742 .00081 .00200 .4 12 e 1 11 e 1 1944.04807 -.00061 .00200 -.3 13 e 1 12 e 1 1950.07429 -.00136 .00200 -.7 14 e 1 13 e 1 1955.99649 -.00098 .00200 -.5 15 e 1 14 e 1 1961.81064 -.00331 .00200 -1.7 16 e 1 15 e 1 1967.52276 -.00196 .00200 -1.0 17 e 1 16 e 1 1973.13046 .00128 .00200 .6 18 e 1 17 e 1 1978.62911 .00250 .00200 1.3 20 e 2 21 e 2 1703.50767 -.00034 .00200 -.2 18 e 2 19 e 2 1720.08369 -.00060 .00200 -.3 17 e 2 18 e 2 1728.28426 .00104 .00200 .5 16 e 2 17 e 2 1736.42049 -.00035 .00200 -.2 15 e 2 16 e 2 1744.49629 .00067 .00200 .3 14 e 2 15 e 2 1752.50557 -.00037 .00200 -.2 13 e 2 14 e 2 1760.44905 -.00094 .00200 -.5 12 e 2 13 e 2 1768.32674 .00097 .00200 .5 7 e 2 8 e 2 1806.61123 .00046 .00200 .2 6 e 2 7 e 2 1814.05084 .00239 .00200 1.2 5 e 2 6 e 2 1821.42632 .00036 .00200 .2 4 e 2 5 e 2 1828.75624 .00151 .00200 .8 3 e 2 4 e 2 1836.04281 -.00021 .00200 -.1 2 e 2 3 e 2 1843.28845 -.00328 .00200 -1.6 3 e 2 2 e 2 1885.40365 -.00105 .00200 -.5 4 e 2 3 e 2 1892.08657 .00221 .00200 1.1 5 e 2 4 e 2 1898.64869 .00420 .00600 .7 6 e 2 5 e 2 1905.09226 .00487 .00600 .8 7 e 2 6 e 2 1911.42483 .00306 .00200 1.5 12 e 2 11 e 2 1941.73737 -.00204 .00200 -1.0 13 e 2 12 e 2 1947.54142 -.00197 .00200 -1.0 14 e 2 13 e 2 1953.25659 -.00014 .00200 -.1 15 e 2 14 e 2 1958.88046 .00328 .00200 1.6 16 e 2 15 e 2 1964.40213 -.00057 .00200 -.3 17 e 2 16 e 2 1969.82906 -.00235 .00200 -1.2 18 e 2 17 e 2 1975.16105 -.00058 .00200 -.3 20 e 2 19 e 2 1985.52193 .00163 .00200 .8 Upper State = 3 (64)ZnH2 021 Del(f), J=5 Lower State = 1 (64)ZnH2 020 J J PAR F OBS OBS-CALC UNC DIV # 5 6 f 1 1821.08420 -.00041 .00200 -.2 5 4 f 1 1898.85518 .00041 .00200 .2 Upper State = 4 (64)ZnH2 021 Del(f), J=6 Lower State = 1 (64)ZnH2 020 J J PAR F OBS OBS-CALC UNC DIV # 6 7 f 1 1813.52315 .00048 .00200 .2 6 5 f 1 1905.40067 -.00048 .00200 -.2 Upper State = 5 (64)ZnH2 021 Del(e), J=8 Lower State = 1 (64)ZnH2 020 J J PAR F OBS OBS-CALC UNC DIV # 8 9 e 2 1799.10687 -.00196 .00200 -1.0 8 7 e 2 1917.66588 .00196 .00200 1.0 Upper State = 6 (64)ZnH2 021 Del(e), J=9 Lower State = 1 (64)ZnH2 020 J J PAR F OBS OBS-CALC UNC DIV # 9 10 e 2 1791.53170 -.00031 .00200 -.2 9 8 e 2 1923.81707 .00031 .00200 .2 Upper State = 7 (64)ZnH2 021 Del(e), J=10 Lower State = 1 (64)ZnH2 020 J J PAR F OBS OBS-CALC UNC DIV # 10 11 e 2 1783.90679 -.00081 .00200 -.4 10 9 e 2 1929.91369 .00081 .00200 .4 Upper State = 8 (64)ZnH2 021 Del(e), J=11 Lower State = 1 (64)ZnH2 020 J J PAR F OBS OBS-CALC UNC DIV # 11 12 e 2 1776.12326 .00180 .00200 .9 11 10 e 2 1935.83575 -.00180 .00200 -.9 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S2 Line positions (in cm-1) of the vibration-rotation bands of (64)ZnD2 and the outputs of the least-squares fitting program. =============================================================================== ------------------------------------------------------------------------------- S2.1 Low J lines of the 001-000 fundamental band of (64)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 000 B 1.783427400000D+00 D 1.224600000000D-05 STATE 2 (1SIGMA) (64)ZnD2 001 G 1.371631090000D+03 B 1.767999400000D+00 D 1.221500000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 3.058963625477D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 000 1 B 1.783427447936D+00 9.089D-06 2 D 1.224568351483D-05 1.599D-08 STATE 2 (1SIGMA) (64)ZnD2 001 3 G 1.371631087081D+03 1.743D-04 4 B 1.767999429995D+00 9.439D-06 5 D 1.221502229994D-05 1.758D-08 FINAL VARIANCE 3.050339820008D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnD2 001 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 20 21 1290.70639 -.00001 .00100 .0 19 20 1294.82745 -.00018 .00100 -.2 18 19 1298.92392 -.00010 .00100 -.1 17 18 1302.99548 .00022 .00100 .2 16 17 1307.04096 -.00009 .00100 -.1 15 16 1311.06123 .00015 .00100 .1 14 15 1315.05480 -.00025 .00100 -.2 13 14 1319.02286 .00022 .00100 .2 12 13 1322.96379 .00023 .00100 .2 11 12 1326.87769 .00018 .00100 .2 10 11 1330.76452 .00035 .00100 .4 9 10 1334.62329 .00004 .00100 .0 8 9 1338.45457 .00013 .00100 .1 7 8 1342.25758 .00013 .00100 .1 6 7 1346.03125 -.00073 .00100 -.7 5 6 1349.77779 .00006 .00100 .1 4 5 1353.49364 -.00075 .00100 -.7 3 4 1357.18136 -.00031 .00100 -.3 2 3 1360.83868 -.00060 .00100 -.6 1 2 1364.46760 .00069 .00100 .7 0 1 1368.06145 -.00283 .00300 -.9 1 0 1375.16781 .00077 .00100 .8 2 1 1378.67226 .00042 .00100 .4 3 2 1382.14569 .00049 .00100 .5 4 3 1385.58627 -.00055 .00100 -.6 5 4 1388.99645 .00002 .00100 .0 6 5 1392.37249 -.00122 .00100 -1.2 7 6 1395.71893 .00053 .00100 .5 8 7 1399.03053 .00034 .00100 .3 9 8 1402.30946 .00066 .00100 .7 10 9 1405.55402 .00008 .00100 .1 11 10 1408.76543 .00010 .00100 .1 12 11 1411.94020 -.00248 .00300 -.8 13 12 1415.08625 .00055 .00100 .5 14 13 1418.19345 -.00067 .00100 -.7 15 14 1421.26753 -.00011 .00100 -.1 16 15 1424.30565 -.00033 .00100 -.3 17 16 1427.30862 -.00025 .00100 -.2 18 17 1430.27567 -.00034 .00100 -.3 19 18 1433.21153 .00439 .00300 1.5 20 19 1436.10220 .00024 .00100 .2 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S2.2 The 001-000, 002-001 and 003-002 bands of (64)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 000 B 1.783423900000D+00 D 1.227100000000D-05 H 4.520000000000D-11 STATE 2 (1SIGMA) (64)ZnD2 001 G 1.371631340000D+03 B 1.767988900000D+00 D 1.220730000000D-05 STATE 3 (TERM) (64)ZnD2 001, J=21 E 2.185839400000D+03 STATE 4 (TERM) (64)ZnD2 001, J=22 E 2.263140900000D+03 STATE 5 (TERM) (64)ZnD2 001, J=23 E 2.343832300000D+03 STATE 6 (TERM) (64)ZnD2 001, J=24 E 2.428023200000D+03 STATE 7 (TERM) (64)ZnD2 001, J=25 E 2.515660700000D+03 STATE 8 (TERM) (64)ZnD2 001, J=26 E 2.606738800000D+03 STATE 9 (TERM) (64)ZnD2 001, J=27 E 2.701249600000D+03 STATE 10 (TERM) (64)ZnD2 001, J=28 E 2.799185300000D+03 STATE 11 (TERM) (64)ZnD2 001, J=29 E 2.900539400000D+03 STATE 12 (TERM) (64)ZnD2 001, J=30 E 3.005302100000D+03 STATE 13 (TERM) (64)ZnD2 001, J=31 E 3.113467000000D+03 STATE 14 (TERM) (64)ZnD2 001, J=32 E 3.225020300000D+03 STATE 15 (TERM) (64)ZnD2 001, J=33 E 3.339955900000D+03 STATE 16 (TERM) (64)ZnD2 001, J=34 E 3.458265500000D+03 STATE 17 (TERM) (64)ZnD2 001, J=35 E 3.579939100000D+03 STATE 18 (1SIGMA) (64)ZnD2 002 G 2.732322430000D+03 B 1.752175000000D+00 D 1.215090000000D-05 STATE 19 (1SIGMA) (64)ZnD2 003 G 4.076865170000D+03 B 1.736691100000D+00 D 1.215860000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 5.472115524574D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 000 1 B 1.783423929865D+00 6.686D-06 2 D 1.227086637289D-05 1.100D-08 3 H 4.520563668436D-11 5.398D-12 STATE 2 (1SIGMA) (64)ZnD2 001 4 G 1.371631342686D+03 2.230D-04 5 B 1.767988850267D+00 6.428D-06 6 D 1.220727671780D-05 9.270D-09 STATE 3 (TERM) (64)ZnD2 001, J=21 7 E 2.185839422907D+03 1.608D-03 STATE 4 (TERM) (64)ZnD2 001, J=22 8 E 2.263140920801D+03 1.683D-03 STATE 5 (TERM) (64)ZnD2 001, J=23 9 E 2.343832342970D+03 1.710D-03 STATE 6 (TERM) (64)ZnD2 001, J=24 10 E 2.428023216605D+03 1.775D-03 STATE 7 (TERM) (64)ZnD2 001, J=25 11 E 2.515660664407D+03 1.794D-03 STATE 8 (TERM) (64)ZnD2 001, J=26 12 E 2.606738804831D+03 1.852D-03 STATE 9 (TERM) (64)ZnD2 001, J=27 13 E 2.701249605187D+03 1.873D-03 STATE 10 (TERM) (64)ZnD2 001, J=28 14 E 2.799185300505D+03 1.978D-03 STATE 11 (TERM) (64)ZnD2 001, J=29 15 E 2.900539396002D+03 1.960D-03 STATE 12 (TERM) (64)ZnD2 001, J=30 16 E 3.005302074105D+03 2.047D-03 STATE 13 (TERM) (64)ZnD2 001, J=31 17 E 3.113466961215D+03 2.095D-03 STATE 14 (TERM) (64)ZnD2 001, J=32 18 E 3.225020296706D+03 2.150D-03 STATE 15 (TERM) (64)ZnD2 001, J=33 19 E 3.339955884933D+03 2.218D-03 STATE 16 (TERM) (64)ZnD2 001, J=34 20 E 3.458265477961D+03 2.313D-03 STATE 17 (TERM) (64)ZnD2 001, J=35 21 E 3.579939061638D+03 2.868D-03 STATE 18 (1SIGMA) (64)ZnD2 002 22 G 2.732322425675D+03 3.169D-04 23 B 1.752174974265D+00 5.613D-06 24 D 1.215085319610D-05 5.630D-09 STATE 19 (1SIGMA) (64)ZnD2 003 25 G 4.076865171877D+03 5.690D-04 26 B 1.736691084374D+00 6.366D-06 27 D 1.215858371368D-05 6.789D-09 FINAL VARIANCE 5.430541840001D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnD2 001 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 20 21 1290.70639 .00026 .00100 .3 19 20 1294.82745 -.00011 .00100 -.1 18 19 1298.92392 -.00014 .00100 -.1 17 18 1302.99548 .00013 .00100 .1 16 17 1307.04096 -.00018 .00100 -.2 15 16 1311.06123 .00007 .00100 .1 14 15 1315.05480 -.00029 .00100 -.3 13 14 1319.02286 .00020 .00100 .2 12 13 1322.96379 .00023 .00100 .2 11 12 1326.87769 .00020 .00100 .2 10 11 1330.76452 .00037 .00100 .4 9 10 1334.62329 .00004 .00100 .0 8 9 1338.45457 .00011 .00100 .1 7 8 1342.25758 .00007 .00100 .1 6 7 1346.03125 -.00082 .00100 -.8 5 6 1349.77779 -.00007 .00100 -.1 4 5 1353.49364 -.00092 .00100 -.9 3 4 1357.18136 -.00052 .00100 -.5 2 3 1360.83868 -.00084 .00100 -.8 1 2 1364.46760 .00043 .00100 .4 0 1 1368.06145 -.00309 .00300 -1.0 1 0 1375.16781 .00054 .00100 .5 2 1 1378.67226 .00022 .00100 .2 3 2 1382.14569 .00034 .00100 .3 4 3 1385.58627 -.00065 .00100 -.6 5 4 1388.99645 .00000 .00100 .0 6 5 1392.37249 -.00118 .00100 -1.2 7 6 1395.71893 .00066 .00100 .7 8 7 1399.03053 .00054 .00100 .5 9 8 1402.30946 .00093 .00100 .9 10 9 1405.55402 .00040 .00100 .4 11 10 1408.76543 .00047 .00100 .5 12 11 1411.94020 -.00207 .00300 -.7 13 12 1415.08625 .00097 .00100 1.0 14 13 1418.19345 -.00024 .00100 -.2 15 14 1421.26753 .00030 .00100 .3 16 15 1424.30565 .00005 .00100 .0 17 16 1427.30862 .00010 .00100 .1 18 17 1430.27567 -.00002 .00100 .0 19 18 1433.21153 .00470 .00300 1.6 20 19 1436.10220 .00056 .00100 .6 Upper State = 3 (64)ZnD2 001, J=21 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 21 22 1286.56246 -.00038 .00100 -.4 21 20 1438.96185 -.00075 .00100 -.8 Upper State = 4 (64)ZnD2 001, J=22 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 22 23 1282.42258 .00029 .00100 .3 22 21 1441.81325 -.00050 .00100 -.5 Upper State = 5 (64)ZnD2 001, J=23 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 23 24 1278.18532 -.00041 .00100 -.4 23 22 1444.55475 -.00101 .00100 -1.0 Upper State = 6 (64)ZnD2 001, J=24 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 24 25 1273.96936 -.00033 .00100 -.3 24 23 1447.30458 -.00001 .00100 .0 Upper State = 7 (64)ZnD2 001, J=25 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 25 26 1269.72894 .00038 .00100 .4 25 24 1450.01373 -.00032 .00100 -.3 Upper State = 8 (64)ZnD2 001, J=26 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 26 27 1265.46348 -.00054 .00100 -.5 26 25 1452.68581 .00053 .00100 .5 Upper State = 9 (64)ZnD2 001, J=27 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 27 28 1261.17609 .00020 .00100 .2 27 26 1455.31722 -.00028 .00100 -.3 Upper State = 10 (64)ZnD2 001, J=28 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 28 29 1256.86663 .00210 .00300 .7 28 27 1457.90927 -.00125 .00300 -.4 Upper State = 11 (64)ZnD2 001, J=29 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 29 30 1252.53209 .00024 .00100 .2 29 28 1460.46632 .00064 .00100 .6 Upper State = 12 (64)ZnD2 001, J=30 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 30 31 1248.17745 .00073 .00100 .7 30 29 1462.98058 -.00073 .00100 -.7 Upper State = 13 (64)ZnD2 001, J=31 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 31 32 1243.80141 -.00033 .00100 -.3 31 30 1465.45975 .00033 .00100 .3 Upper State = 14 (64)ZnD2 001, J=32 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 32 33 1239.40222 -.00017 .00100 -.2 32 31 1467.89512 .00017 .00100 .2 Upper State = 15 (64)ZnD2 001, J=33 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 33 34 1234.98220 .00020 .00100 .2 33 32 1470.29047 -.00020 .00100 -.2 Upper State = 16 (64)ZnD2 001, J=34 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 34 35 1230.54163 -.00050 .00100 -.5 34 33 1472.64807 .00050 .00100 .5 Upper State = 17 (64)ZnD2 001, J=35 Lower State = 1 (64)ZnD2 000 J J OBS OBS-CALC UNC DIV # 35 36 1226.08147 -.00135 .00300 -.4 35 34 1474.96653 .00135 .00300 .4 Upper State = 18 (64)ZnD2 002 Lower State = 2 (64)ZnD2 001 J J OBS OBS-CALC UNC DIV # 19 20 1284.36165 .00061 .00100 .6 18 19 1288.44023 -.00045 .00100 -.4 17 18 1292.49560 .00111 .00100 1.1 16 17 1296.52298 .00082 .00100 .8 15 16 1300.52681 .00345 .00300 1.1 14 15 1304.49765 -.00014 .00100 -.1 13 14 1308.44570 .00057 .00100 .6 12 13 1312.36467 -.00039 .00100 -.4 11 12 1316.25800 .00072 .00100 .7 10 11 1320.12073 -.00075 .00100 -.7 9 10 1323.95970 .00236 .00300 .8 8 9 1327.76438 -.00019 .00100 -.2 7 8 1331.54180 -.00106 .00100 -1.1 6 7 1335.29111 -.00079 .00100 -.8 5 6 1339.01213 .00073 .00100 .7 4 5 1342.70027 -.00077 .00100 -.8 3 4 1346.36265 .00211 .00300 .7 2 3 1349.98873 -.00086 .00100 -.9 1 2 1353.58925 .00136 .00100 1.4 2 1 1367.67039 .00262 .00300 .9 3 2 1371.10859 .00065 .00100 .7 4 3 1374.51452 -.00109 .00100 -1.1 5 4 1377.88766 -.00284 .00300 -.9 6 5 1381.23206 -.00026 .00100 -.3 7 6 1384.53942 -.00136 .00100 -1.4 8 7 1387.81656 .00096 .00100 1.0 9 8 1391.05689 .00040 .00100 .4 10 9 1394.26265 -.00054 .00100 -.5 11 10 1397.43707 .00167 .00300 .6 12 11 1400.57278 -.00007 .00100 -.1 13 12 1403.67653 .00127 .00100 1.3 14 13 1406.74312 .00076 .00100 .8 15 14 1409.77474 .00087 .00100 .9 16 15 1412.77014 .00062 .00100 .6 17 16 1415.72876 -.00028 .00100 -.3 18 17 1418.65110 -.00106 .00100 -1.1 19 18 1421.53646 -.00216 .00300 -.7 20 19 1424.38591 -.00222 .00300 -.7 21 20 1427.20250 .00206 .00300 .7 Upper State = 18 (64)ZnD2 002 Lower State = 3 (64)ZnD2 001, J=21 J J OBS OBS-CALC UNC DIV # 20 21 1280.25274 -.00034 .00100 -.3 22 21 1429.97169 -.00079 .00100 -.8 Upper State = 18 (64)ZnD2 002 Lower State = 4 (64)ZnD2 001, J=22 J J OBS OBS-CALC UNC DIV # 21 22 1276.09567 .00285 .00300 1.0 23 22 1432.67493 -.00475 .00300 -1.6 Upper State = 18 (64)ZnD2 002 Lower State = 5 (64)ZnD2 001, J=23 J J OBS OBS-CALC UNC DIV # 22 23 1271.97917 -.00039 .00100 -.4 24 23 1435.41973 -.00103 .00100 -1.0 Upper State = 18 (64)ZnD2 002 Lower State = 6 (64)ZnD2 001, J=24 J J OBS OBS-CALC UNC DIV # 23 24 1267.79437 -.00301 .00300 -1.0 Upper State = 18 (64)ZnD2 002 Lower State = 7 (64)ZnD2 001, J=25 J J OBS OBS-CALC UNC DIV # 24 25 1263.59231 -.00013 .00100 -.1 26 25 1440.70079 .00019 .00100 .2 Upper State = 18 (64)ZnD2 002 Lower State = 8 (64)ZnD2 001, J=26 J J OBS OBS-CALC UNC DIV # 25 26 1259.36714 .00352 .00300 1.2 27 26 1443.28285 -.00040 .00100 -.4 Upper State = 18 (64)ZnD2 002 Lower State = 9 (64)ZnD2 001, J=27 J J OBS OBS-CALC UNC DIV # 26 27 1255.11158 -.00008 .00100 -.1 Upper State = 18 (64)ZnD2 002 Lower State = 10 (64)ZnD2 001, J=28 J J OBS OBS-CALC UNC DIV # 27 28 1250.83685 .00009 .00100 .1 Upper State = 18 (64)ZnD2 002 Lower State = 11 (64)ZnD2 001, J=29 J J OBS OBS-CALC UNC DIV # 28 29 1246.53839 .00087 .00100 .9 Upper State = 19 (64)ZnD2 003 Lower State = 18 (64)ZnD2 002 J J OBS OBS-CALC UNC DIV # 28 29 1231.52157 -.00240 .00200 -1.2 27 28 1235.77537 -.00228 .00200 -1.1 26 27 1240.00865 .00019 .00200 .1 25 26 1244.21653 .00042 .00200 .2 24 25 1248.40211 .00180 .00200 .9 23 24 1252.56099 .00021 .00200 .1 22 23 1256.69648 -.00075 .00200 -.4 21 22 1260.80903 -.00034 .00200 -.2 20 21 1264.89764 .00072 .00200 .4 19 20 1268.95798 -.00160 .00200 -.8 18 19 1272.99670 -.00037 .00200 -.2 17 18 1277.01106 .00195 .00200 1.0 16 17 1280.98959 -.00581 .00600 -1.0 15 16 1284.95548 -.00017 .00200 -.1 14 15 1288.89245 .00287 .00200 1.4 13 14 1292.79633 -.00056 .00200 -.3 12 13 1296.67698 -.00032 .00200 -.2 11 12 1300.52681 -.00372 .00600 -.6 10 11 1304.35421 -.00206 .00200 -1.0 9 10 1308.15381 -.00043 .00200 -.2 8 9 1311.92821 .00406 .00600 .7 7 8 1315.66555 -.00016 .00200 -.1 6 7 1319.37751 -.00112 .00200 -.6 5 6 1323.06270 .00008 .00200 .0 4 5 1326.71533 -.00206 .00200 -1.0 3 4 1330.34460 .00195 .00200 1.0 1 2 1337.50755 .00408 .00600 .7 1 0 1348.01453 -.00155 .00200 -.8 5 4 1361.59396 .00006 .00200 .0 6 5 1364.90850 .00049 .00200 .2 7 6 1368.18998 .00058 .00200 .3 8 7 1371.43783 .00005 .00200 .0 9 8 1374.65287 .00002 .00200 .0 10 9 1377.83672 .00240 .00200 1.2 11 10 1380.98323 .00133 .00200 .7 12 11 1384.09518 -.00010 .00200 -.1 13 12 1387.17431 .00012 .00200 .1 14 13 1390.21742 -.00090 .00200 -.4 15 14 1393.22760 .00022 .00200 .1 17 16 1399.13632 -.00279 .00200 -1.4 18 17 1402.04402 .00282 .00200 1.4 19 18 1404.90637 -.00066 .00200 -.3 20 19 1407.74070 .00438 .00600 .7 21 20 1410.52803 -.00074 .00200 -.4 22 21 1413.28305 -.00104 .00200 -.5 23 22 1416.00279 .00082 .00200 .4 25 24 1421.32593 .00166 .00200 .8 26 25 1423.92555 -.00254 .00200 -1.3 27 26 1426.49687 .00358 .00600 .6 28 27 1429.02606 .00647 .00600 1.1 29 28 1431.50939 .00272 .00200 1.4 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S2.3 The 011-010 and 012-011 bands of (64)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (64)ZnD2 010 B 1.781733000000D+00 D 1.237460000000D-05 Q -2.074400000000D-02 QD 4.910000000000D-07 STATE 2 (1PI) (64)ZnD2 011 G 1.364992380000D+03 B 1.766371400000D+00 D 1.234010000000D-05 Q -2.053800000000D-02 QD 4.660000000000D-07 STATE 3 (TERM) (64)ZnD2 011(f), J=24 E 2.424706100000D+03 STATE 4 (TERM) (64)ZnD2 011(f), J=25 E 2.512656600000D+03 STATE 5 (TERM) (64)ZnD2 011(f), J=26 E 2.604222200000D+03 STATE 6 (TERM) (64)ZnD2 011(f), J=27 E 2.699175500000D+03 STATE 7 (TERM) (64)ZnD2 011(f), J=28 E 2.797564200000D+03 STATE 8 (TERM) (64)ZnD2 011(f), J=29 E 2.899381600000D+03 STATE 9 (TERM) (64)ZnD2 011(f), J=31 E 3.113271800000D+03 STATE 10 (TERM) (64)ZnD2 011(e), J=26 E 2.590065800000D+03 STATE 11 (TERM) (64)ZnD2 011(e), J=29 E 2.881873300000D+03 STATE 12 (TERM) (64)ZnD2 011(e), J=30 E 2.985934800000D+03 STATE 13 (TERM) (64)ZnD2 011(e), J=32 E 3.204177500000D+03 STATE 14 (1PI) (64)ZnD2 012 G 2.719380190000D+03 B 1.750566300000D+00 D 1.229740000000D-05 Q -2.035300000000D-02 QD 4.670000000000D-07 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 7.241505470979D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (64)ZnD2 010 1 B 1.781732967184D+00 4.799D-06 2 D 1.237456695954D-05 3.786D-09 3 Q -2.074411283662D-02 9.595D-06 4 QD 4.913408552919D-07 7.557D-09 STATE 2 (1PI) (64)ZnD2 011 5 G 1.364992375062D+03 1.902D-04 6 B 1.766371378799D+00 5.042D-06 7 D 1.234013356588D-05 4.784D-09 8 Q -2.053758548597D-02 9.805D-06 9 QD 4.656106323900D-07 8.823D-09 STATE 3 (TERM) (64)ZnD2 011(f), J=24 10 E 2.424706119711D+03 2.556D-03 STATE 4 (TERM) (64)ZnD2 011(f), J=25 11 E 2.512656635094D+03 2.632D-03 STATE 5 (TERM) (64)ZnD2 011(f), J=26 12 E 2.604222163212D+03 2.699D-03 STATE 6 (TERM) (64)ZnD2 011(f), J=27 13 E 2.699175516987D+03 2.774D-03 STATE 7 (TERM) (64)ZnD2 011(f), J=28 14 E 2.797564161056D+03 2.826D-03 STATE 8 (TERM) (64)ZnD2 011(f), J=29 15 E 2.899381581154D+03 2.877D-03 STATE 9 (TERM) (64)ZnD2 011(f), J=31 16 E 3.113271836808D+03 3.007D-03 STATE 10 (TERM) (64)ZnD2 011(e), J=26 17 E 2.590065774362D+03 2.648D-03 STATE 11 (TERM) (64)ZnD2 011(e), J=29 18 E 2.881873285549D+03 2.899D-03 STATE 12 (TERM) (64)ZnD2 011(e), J=30 19 E 2.985934842914D+03 2.984D-03 STATE 13 (TERM) (64)ZnD2 011(e), J=32 20 E 3.204177540063D+03 3.210D-03 STATE 14 (1PI) (64)ZnD2 012 21 G 2.719380190819D+03 4.427D-04 22 B 1.750566273935D+00 5.737D-06 23 D 1.229738328858D-05 6.009D-09 24 Q -2.035253191162D-02 1.040D-05 25 QD 4.665625505157D-07 1.042D-08 FINAL VARIANCE 7.227695215786D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnD2 011 Lower State = 1 (64)ZnD2 010 J PAR J PAR OBS OBS-CALC UNC DIV # 23 f 24 f 1271.16206 .00093 .00100 .9 22 f 23 f 1275.37105 .00022 .00100 .2 21 f 22 f 1279.55549 -.00136 .00100 -1.4 20 f 21 f 1283.72026 .00139 .00100 1.4 19 f 20 f 1287.85635 -.00020 .00100 -.2 18 f 19 f 1291.97069 .00111 .00100 1.1 17 f 18 f 1296.05701 -.00062 .00100 -.6 16 f 17 f 1300.12019 -.00019 .00100 -.2 15 f 16 f 1304.15733 -.00017 .00100 -.2 14 f 15 f 1308.16520 -.00347 .00300 -1.2 13 f 14 f 1312.15379 .00022 .00100 .2 12 f 13 f 1316.11262 .00073 .00100 .7 11 f 12 f 1320.04039 -.00292 .00300 -1.0 10 f 11 f 1323.94773 .00023 .00100 .2 9 f 10 f 1327.82375 -.00041 .00100 -.4 8 f 9 f 1331.67218 -.00079 .00100 -.8 7 f 8 f 1335.49277 -.00085 .00100 -.8 6 f 7 f 1339.28426 -.00153 .00100 -1.5 5 f 6 f 1343.04835 -.00083 .00100 -.8 4 f 5 f 1346.78358 .00011 .00100 .1 3 f 4 f 1350.48888 .00052 .00100 .5 2 f 3 f 1354.16366 .00013 .00100 .1 1 f 2 f 1357.80868 -.00001 .00100 .0 2 f 1 f 1372.08677 .00371 .00300 1.2 3 f 2 f 1375.57322 -.00036 .00100 -.4 4 f 3 f 1379.03205 -.00021 .00100 -.2 5 f 4 f 1382.45789 -.00093 .00100 -.9 6 f 5 f 1385.85214 -.00081 .00100 -.8 7 f 6 f 1389.21454 .00019 .00100 .2 8 f 7 f 1392.54337 .00063 .00100 .6 9 f 8 f 1395.83956 .00175 .00100 1.7 10 f 9 f 1399.10014 .00086 .00100 .9 11 f 10 f 1402.32766 .00080 .00100 .8 12 f 11 f 1405.52222 .00198 .00100 2.0 13 f 12 f 1408.67980 .00064 .00100 .6 14 f 13 f 1411.80348 .00018 .00100 .2 15 f 14 f 1414.89267 .00027 .00100 .3 16 f 15 f 1417.94596 -.00020 .00100 -.2 17 f 16 f 1420.96368 -.00062 .00100 -.6 18 f 17 f 1423.94556 -.00097 .00100 -1.0 19 f 18 f 1426.89216 -.00042 .00100 -.4 20 f 19 f 1429.80144 -.00072 .00100 -.7 21 f 20 f 1432.67493 -.00006 .00100 -.1 22 f 21 f 1435.50946 -.00133 .00100 -1.3 23 f 22 f 1438.30976 .00048 .00100 .5 25 e 26 e 1263.84248 .00293 .00300 1.0 24 e 25 e 1268.04990 .00066 .00100 .7 23 e 24 e 1272.23526 -.00058 .00100 -.6 22 e 23 e 1276.39994 .00088 .00100 .9 21 e 22 e 1280.53802 -.00057 .00100 -.6 20 e 21 e 1284.65378 -.00034 .00100 -.3 19 e 20 e 1288.74591 .00055 .00100 .6 18 e 19 e 1292.81258 .00058 .00100 .6 17 e 18 e 1296.85332 -.00043 .00100 -.4 16 e 17 e 1300.87061 .00032 .00100 .3 15 e 16 e 1304.86212 .00078 .00100 .8 14 e 15 e 1308.82694 .00034 .00100 .3 13 e 14 e 1312.76560 -.00015 .00100 -.2 12 e 13 e 1316.67862 .00011 .00100 .1 11 e 12 e 1320.56302 -.00156 .00100 -1.6 10 e 11 e 1324.42483 .00117 .00100 1.2 9 e 10 e 1328.25546 .00000 .00100 .0 8 e 9 e 1332.05875 -.00092 .00100 -.9 7 e 8 e 1335.83555 -.00045 .00100 -.5 6 e 7 e 1339.58422 .00006 .00100 .1 5 e 6 e 1343.30363 -.00023 .00100 -.2 4 e 5 e 1346.99418 -.00061 .00100 -.6 3 e 4 e 1350.65413 -.00253 .00300 -.8 2 e 3 e 1354.28927 .00009 .00100 .1 1 e 2 e 1357.88950 -.00257 .00300 -.9 2 e 1 e 1372.00017 -.00117 .00100 -1.2 3 e 2 e 1375.44770 -.00394 .00300 -1.3 4 e 3 e 1378.87082 .00026 .00100 .3 5 e 4 e 1382.25819 .00039 .00100 .4 6 e 5 e 1385.61295 -.00012 .00100 -.1 7 e 6 e 1388.93724 .00115 .00100 1.1 8 e 7 e 1392.22736 .00079 .00100 .8 9 e 8 e 1395.48568 .00145 .00100 1.5 10 e 9 e 1398.71044 .00167 .00100 1.7 11 e 10 e 1401.89874 -.00117 .00100 -1.2 12 e 11 e 1405.05882 .00145 .00100 1.4 13 e 12 e 1408.18068 -.00018 .00100 -.2 14 e 13 e 1411.26994 -.00016 .00100 -.2 15 e 14 e 1414.32481 .00002 .00100 .0 16 e 15 e 1417.34439 -.00028 .00100 -.3 17 e 16 e 1420.32922 -.00022 .00100 -.2 18 e 17 e 1423.27846 -.00037 .00100 -.4 19 e 18 e 1426.19239 -.00016 .00100 -.2 20 e 19 e 1429.07024 -.00008 .00100 -.1 21 e 20 e 1431.91017 -.00169 .00100 -1.7 22 e 21 e 1434.71587 -.00102 .00100 -1.0 23 e 22 e 1437.48501 -.00012 .00100 -.1 24 e 23 e 1440.21695 .00065 .00100 .7 25 e 24 e 1442.91026 .00014 .00100 .1 Upper State = 3 (64)ZnD2 011(f), J=24 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 24 25 f 1266.93612 .00056 .00100 .6 24 23 f 1441.07743 -.00024 .00100 -.2 Upper State = 4 (64)ZnD2 011(f), J=25 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 25 26 f 1262.58213 -.00045 .00100 -.5 25 24 f 1443.70376 -.00004 .00100 .0 Upper State = 5 (64)ZnD2 011(f), J=26 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 26 27 f 1258.36726 .00054 .00100 .5 26 25 f 1446.45155 -.00006 .00100 -.1 Upper State = 6 (64)ZnD2 011(f), J=27 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 27 28 f 1254.06830 -.00066 .00100 -.7 27 26 f 1449.10213 .00066 .00100 .7 Upper State = 7 (64)ZnD2 011(f), J=28 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 28 29 f 1249.74569 .00043 .00100 .4 28 27 f 1451.70829 -.00043 .00100 -.4 Upper State = 8 (64)ZnD2 011(f), J=29 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 29 30 f 1245.39755 -.00033 .00100 -.3 29 28 f 1454.27536 .00033 .00100 .3 Upper State = 9 (64)ZnD2 011(f), J=31 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 31 32 f 1236.63746 -.00036 .00100 -.4 31 30 f 1459.28850 .00036 .00100 .4 Upper State = 10 (64)ZnD2 011(e), J=26 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 26 27 e 1259.61266 .00060 .00100 .6 26 25 e 1445.57069 -.00061 .00100 -.6 Upper State = 11 (64)ZnD2 011(e), J=29 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 29 30 e 1246.75759 .00094 .00100 .9 29 28 e 1453.28605 -.00094 .00100 -.9 Upper State = 12 (64)ZnD2 011(e), J=30 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 30 31 e 1242.43669 -.00093 .00100 -.9 30 29 e 1455.79236 .00093 .00100 .9 Upper State = 13 (64)ZnD2 011(e), J=32 Lower State = 1 (64)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 32 33 e 1233.73277 -.00068 .00100 -.7 32 31 e 1460.68100 .00068 .00100 .7 Upper State = 14 (64)ZnD2 012 Lower State = 2 (64)ZnD2 011 J PAR J PAR OBS OBS-CALC UNC DIV # 22 f 23 f 1265.25393 -.00159 .00200 -.8 21 f 22 f 1269.43051 .00036 .00200 .2 20 f 21 f 1273.58414 .00427 .00600 .7 19 f 20 f 1277.70729 .00296 .00200 1.5 18 f 19 f 1281.80479 .00156 .00200 .8 17 f 18 f 1285.87685 .00061 .00200 .3 16 f 17 f 1289.92372 .00067 .00200 .3 15 f 16 f 1293.94733 .00401 .00600 .7 13 f 14 f 1301.90104 -.00198 .00200 -1.0 12 f 13 f 1305.84291 .00110 .00200 .5 11 f 12 f 1309.75108 -.00173 .00200 -.9 10 f 11 f 1313.63545 -.00025 .00200 -.1 9 f 10 f 1317.49246 .00230 .00200 1.1 8 f 9 f 1321.31688 .00098 .00200 .5 7 f 8 f 1325.11481 .00222 .00200 1.1 6 f 7 f 1328.87984 -.00009 .00200 .0 5 f 6 f 1332.62485 .00724 .00600 1.2 4 f 5 f 1336.32502 -.00030 .00200 -.2 3 f 4 f 1339.99939 -.00336 .00200 -1.7 2 f 3 f 1343.65199 .00239 .00200 1.2 2 f 1 f 1361.41758 .00309 .00200 1.5 3 f 2 f 1364.87278 .00129 .00200 .6 4 f 3 f 1368.29537 -.00041 .00200 -.2 5 f 4 f 1371.68260 -.00449 .00600 -.7 6 f 5 f 1375.05055 .00544 .00600 .9 8 f 7 f 1381.66219 .00210 .00200 1.0 9 f 8 f 1384.91426 -.00221 .00200 -1.1 10 f 9 f 1388.13914 .00075 .00200 .4 13 f 12 f 1397.59472 .00029 .00200 .1 14 f 13 f 1400.67755 .00197 .00200 1.0 16 f 15 f 1406.73157 .00172 .00200 .9 17 f 16 f 1409.69916 -.00324 .00200 -1.6 18 f 17 f 1412.63788 -.00030 .00200 -.1 19 f 18 f 1415.53509 -.00182 .00200 -.9 20 f 19 f 1418.39826 -.00004 .00200 .0 21 f 20 f 1421.22225 .00018 .00200 .1 22 f 21 f 1424.00448 -.00347 .00200 -1.7 23 f 22 f 1426.75519 -.00046 .00200 -.2 24 f 23 f 1429.46489 .00000 .00200 .0 24 e 25 e 1257.94072 -.00121 .00200 -.6 23 e 24 e 1262.11879 .00001 .00200 .0 22 e 23 e 1266.26738 -.00409 .00600 -.7 21 e 22 e 1270.40077 .00110 .00200 .5 20 e 21 e 1274.50302 -.00007 .00200 .0 19 e 20 e 1278.57953 -.00186 .00200 -.9 18 e 19 e 1282.63523 .00094 .00200 .5 17 e 18 e 1286.66075 -.00070 .00200 -.4 15 e 16 e 1294.63892 .00155 .00200 .8 14 e 15 e 1298.58770 .00220 .00200 1.1 13 e 14 e 1302.50510 -.00157 .00200 -.8 12 e 13 e 1306.40074 .00015 .00200 .1 11 e 12 e 1310.26581 -.00112 .00200 -.6 10 e 11 e 1314.10946 .00405 .00600 .7 9 e 10 e 1317.91514 -.00058 .00200 -.3 8 e 9 e 1321.69374 -.00381 .00200 -1.9 7 e 8 e 1325.44944 -.00117 .00200 -.6 6 e 7 e 1329.17742 .00283 .00200 1.4 5 e 6 e 1332.86762 -.00159 .00200 -.8 4 e 5 e 1336.53119 -.00298 .00200 -1.5 1 e 2 e 1347.34594 -.00213 .00200 -1.1 3 e 2 e 1364.75615 .00562 .00600 .9 5 e 4 e 1371.48782 .00032 .00200 .2 6 e 5 e 1374.80485 -.00198 .00200 -1.0 7 e 6 e 1378.09324 .00022 .00200 .1 8 e 7 e 1381.34295 -.00282 .00200 -1.4 9 e 8 e 1384.56618 .00136 .00200 .7 10 e 9 e 1387.75132 .00145 .00200 .7 11 e 10 e 1390.89858 -.00206 .00200 -1.0 12 e 11 e 1394.02002 .00315 .00200 1.6 13 e 12 e 1397.09702 -.00124 .00200 -.6 14 e 13 e 1400.14517 .00063 .00200 .3 15 e 14 e 1403.15456 -.00088 .00200 -.4 16 e 15 e 1406.13234 .00166 .00200 .8 17 e 16 e 1409.07092 .00093 .00200 .5 18 e 17 e 1411.96869 -.00440 .00600 -.7 19 e 18 e 1414.83907 -.00064 .00200 -.3 20 e 19 e 1417.67238 .00280 .00200 1.4 21 e 20 e 1420.46086 -.00158 .00200 -.8 22 e 21 e 1423.21785 -.00016 .00200 -.1 23 e 22 e 1425.93514 -.00088 .00200 -.4 24 e 23 e 1428.61617 -.00004 .00200 .0 25 e 24 e 1431.25895 .00064 .00200 .3 26 e 25 e 1433.86823 .00617 .00600 1.0 Upper State = 14 (64)ZnD2 012 Lower State = 3 (64)ZnD2 011(f), J=24 J PAR J OBS OBS-CALC UNC DIV # 23 f 24 1261.04931 .00050 .00200 .3 25 f 24 1432.12870 .00078 .00200 .4 Upper State = 14 (64)ZnD2 012 Lower State = 4 (64)ZnD2 011(f), J=25 J PAR J OBS OBS-CALC UNC DIV # 24 f 25 1256.92098 -.00124 .00200 -.6 26 f 25 1434.85560 -.00074 .00200 -.4 Upper State = 14 (64)ZnD2 012 Lower State = 5 (64)ZnD2 011(f), J=26 J PAR J OBS OBS-CALC UNC DIV # 25 f 26 1252.61093 -.00095 .00200 -.5 27 f 26 1437.38856 .00288 .00200 1.4 Upper State = 14 (64)ZnD2 012 Lower State = 10 (64)ZnD2 011(e), J=26 J PAR J OBS OBS-CALC UNC DIV # 25 e 26 1253.73636 .00011 .00200 .1 27 e 26 1436.42205 -.00016 .00200 -.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S2.4 The 101-100 band of (64)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 100 B 1.765108000000D+00 D 1.221500000000D-05 STATE 2 (1SIGMA) (64)ZnD2 101 G 1.340310100000D+03 B 1.749586000000D+00 D 1.227800000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 5.881106182799D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 100 1 B 1.765107883196D+00 2.725D-05 2 D 1.221475706209D-05 5.170D-08 STATE 2 (1SIGMA) (64)ZnD2 101 3 G 1.340310104783D+03 5.212D-04 4 B 1.749586460422D+00 2.784D-05 5 D 1.227837240244D-05 5.519D-08 FINAL VARIANCE 5.864145755488D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnD2 101 Lower State = 1 (64)ZnD2 100 J J OBS OBS-CALC UNC DIV # 19 20 1264.18998 .00065 .00200 .3 18 19 1268.25593 .00057 .00200 .3 17 18 1272.29555 -.00010 .00200 -.1 16 17 1276.30845 -.00150 .00200 -.7 15 16 1280.29896 .00099 .00200 .5 14 15 1284.25671 -.00275 .00200 -1.4 13 14 1288.19379 -.00036 .00200 -.2 12 13 1292.10438 .00263 .00200 1.3 11 12 1295.98146 -.00055 .00200 -.3 10 11 1299.83415 -.00049 .00200 -.2 9 10 1303.65926 -.00010 .00200 -.1 8 9 1307.46035 .00444 .00600 .7 7 8 1311.22476 .00076 .00200 .4 6 7 1314.96528 .00194 .00200 1.0 5 6 1318.67333 -.00033 .00200 -.2 4 5 1322.35268 -.00200 .00200 -1.0 3 4 1326.00615 .00005 .00200 .0 2 3 1329.62620 -.00145 .00200 -.7 1 2 1333.22066 .00164 .00200 .8 1 0 1343.81104 .00181 .00200 .9 2 1 1347.27665 -.00036 .00200 -.2 3 2 1350.71302 -.00015 .00200 -.1 5 4 1357.48926 -.00012 .00200 -.1 6 5 1360.82631 -.00252 .00200 -1.3 7 6 1364.13541 -.00005 .00200 .0 8 7 1367.40998 .00104 .00200 .5 9 8 1370.64953 .00054 .00200 .3 10 9 1373.85219 -.00309 .00200 -1.5 11 10 1377.02871 .00120 .00200 .6 12 11 1380.16577 .00039 .00200 .2 13 12 1383.26953 .00097 .00200 .5 14 13 1386.33685 .00010 .00200 .0 15 14 1389.36977 .00013 .00200 .1 16 15 1392.37249 .00559 .00600 .9 17 16 1395.33024 .00202 .00200 1.0 18 17 1398.25020 -.00308 .00200 -1.5 19 18 1401.14220 .00045 .00200 .2 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S2.5 The 021-020 band of (64)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (64)ZnD2 020 g22 9.075000000000D-01 B-Sigma 1.780388000000D+00 D-Sigma 1.251300000000D-05 B-Delta 1.780174000000D+00 D-Delta 1.262500000000D-05 Q -2.076700000000D-02 QD 4.460000000000D-07 STATE 2 (1SIGDEL) (64)ZnD2 021 g22 8.918000000000D-01 B-Sigma 1.765095000000D+00 D-Sigma 1.247800000000D-05 G-Delta 1.358379200000D+03 B-Delta 1.764880000000D+00 D-Delta 1.259100000000D-05 Q -2.055900000000D-02 QD 4.250000000000D-07 STATE 3 (TERM) (64)ZnD2 021 Del(f), J=10 E 1.545309400000D+03 INITIAL VARIANCE 6.125398375201D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 2 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (64)ZnD2 020 1 g22 9.074864861034D-01 4.476D-03 2 B-Sigma 1.780387913386D+00 2.730D-05 3 D-Sigma 1.251340082930D-05 3.167D-08 4 B-Delta 1.780174026363D+00 1.734D-05 5 D-Delta 1.262504779890D-05 1.900D-08 6 Q -2.076689044459D-02 2.602D-05 7 QD 4.464174515091D-07 2.295D-08 STATE 2 (1SIGDEL) (64)ZnD2 021 8 g22 8.917856586589D-01 4.470D-03 9 B-Sigma 1.765094750914D+00 2.758D-05 10 D-Sigma 1.247832692357D-05 3.212D-08 11 G-Delta 1.358379153290D+03 3.669D-04 12 B-Delta 1.764879970199D+00 1.779D-05 13 D-Delta 1.259092317655D-05 2.048D-08 14 Q -2.055876520054D-02 2.571D-05 15 QD 4.252617340661D-07 2.231D-08 STATE 3 (TERM) (64)ZnD2 021 Del(f), J=10 16 E 1.545309376365D+03 1.988D-03 FINAL VARIANCE 6.106456254520D-01 Notes: PAR=f, F=1 corresponds to Delta state f levels PAR=e, F=2 corresponds to Delta state e levels PAR=e, F=1 corresponds to Sigma state e levels TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnD2 021 Lower State = 1 (64)ZnD2 020 J PAR F J PAR F OBS OBS-CALC UNC DIV # 26 f 1 27 f 1 1252.58015 .00048 .00200 .2 25 f 1 26 f 1 1256.82882 .00210 .00200 1.0 24 f 1 25 f 1 1261.04931 -.00202 .00200 -1.0 23 f 1 24 f 1 1265.25393 .00076 .00200 .4 22 f 1 23 f 1 1269.43051 -.00141 .00200 -.7 21 f 1 22 f 1 1273.58414 -.00312 .00200 -1.6 20 f 1 21 f 1 1277.71972 .00086 .00200 .4 19 f 1 20 f 1 1281.82757 .00116 .00200 .6 18 f 1 19 f 1 1285.90669 -.00290 .00200 -1.5 17 f 1 18 f 1 1289.96948 .00140 .00200 .7 16 f 1 17 f 1 1294.00264 .00109 .00200 .5 15 f 1 16 f 1 1298.01066 .00096 .00200 .5 14 f 1 15 f 1 1301.99412 .00191 .00200 1.0 13 f 1 14 f 1 1305.94769 -.00107 .00200 -.5 12 f 1 13 f 1 1309.87738 -.00166 .00200 -.8 11 f 1 12 f 1 1313.78352 .00078 .00200 .4 9 f 1 10 f 1 1321.51228 .00316 .00200 1.6 8 f 1 9 f 1 1325.33126 .00008 .00200 .0 7 f 1 8 f 1 1329.12648 .00107 .00200 .5 6 f 1 7 f 1 1332.89035 -.00115 .00200 -.6 5 f 1 6 f 1 1336.62763 -.00151 .00200 -.8 4 f 1 5 f 1 1340.33761 -.00041 .00200 -.2 3 f 1 4 f 1 1344.01788 .00005 .00200 .0 2 f 1 3 f 1 1347.66642 -.00186 .00200 -.9 3 f 1 2 f 1 1368.93966 .00257 .00200 1.3 4 f 1 3 f 1 1372.37087 -.00256 .00200 -1.3 5 f 1 4 f 1 1375.77402 -.00395 .00600 -.7 6 f 1 5 f 1 1379.14887 -.00155 .00200 -.8 7 f 1 6 f 1 1382.49184 .00136 .00200 .7 8 f 1 7 f 1 1385.79711 -.00075 .00200 -.4 9 f 1 8 f 1 1389.07352 .00127 .00200 .6 11 f 1 10 f 1 1395.51990 -.00101 .00200 -.5 12 f 1 11 f 1 1398.68991 -.00467 .00600 -.8 13 f 1 12 f 1 1401.83645 .00236 .00200 1.2 14 f 1 13 f 1 1404.94203 .00288 .00200 1.4 15 f 1 14 f 1 1408.01099 .00152 .00200 .8 16 f 1 15 f 1 1411.04557 .00082 .00200 .4 17 f 1 16 f 1 1414.04613 .00143 .00200 .7 18 f 1 17 f 1 1417.00790 -.00114 .00200 -.6 19 f 1 18 f 1 1419.93677 -.00071 .00200 -.4 20 f 1 19 f 1 1422.82644 -.00329 .00200 -1.6 21 f 1 20 f 1 1425.68100 -.00450 .00600 -.8 22 f 1 21 f 1 1428.50322 -.00129 .00200 -.6 23 f 1 22 f 1 1431.28656 .00009 .00200 .0 24 f 1 23 f 1 1434.03307 .00197 .00200 1.0 25 f 1 24 f 1 1436.73786 -.00026 .00200 -.1 26 f 1 25 f 1 1439.41269 .00545 .00600 .9 25 e 1 26 e 1 1255.65771 .00177 .00200 .9 24 e 1 25 e 1 1259.92623 -.00307 .00200 -1.5 23 e 1 24 e 1 1264.18167 .00162 .00200 .8 22 e 1 23 e 1 1268.40879 .00091 .00200 .5 21 e 1 22 e 1 1272.61248 -.00003 .00200 .0 20 e 1 21 e 1 1276.79324 -.00040 .00200 -.2 19 e 1 20 e 1 1280.95026 -.00076 .00200 -.4 18 e 1 19 e 1 1285.08415 -.00026 .00200 -.1 17 e 1 18 e 1 1289.19384 .00025 .00200 .1 16 e 1 17 e 1 1293.27960 .00123 .00200 .6 15 e 1 16 e 1 1297.33874 .00011 .00200 .1 14 e 1 15 e 1 1301.37417 -.00011 .00200 -.1 13 e 1 14 e 1 1305.38542 .00016 .00200 .1 12 e 1 13 e 1 1309.37400 .00245 .00200 1.2 11 e 1 12 e 1 1313.33331 .00019 .00200 .1 10 e 1 11 e 1 1317.26842 -.00135 .00200 -.7 9 e 1 10 e 1 1321.18098 .00003 .00200 .0 8 e 1 9 e 1 1325.06456 -.00088 .00200 -.4 7 e 1 8 e 1 1328.92183 .00081 .00200 .4 6 e 1 7 e 1 1332.74672 .00226 .00200 1.1 5 e 1 6 e 1 1336.53119 -.00090 .00200 -.5 4 e 1 5 e 1 1340.28204 .00122 .00200 .6 3 e 1 4 e 1 1343.98646 -.00268 .00200 -1.3 2 e 1 3 e 1 1347.65705 -.00032 .00200 -.2 1 e 1 2 e 1 1351.29020 .00294 .00200 1.5 1 e 1 0 e 1 1361.97064 -.00146 .00200 -.7 2 e 1 1 e 1 1365.47344 -.00081 .00200 -.4 3 e 1 2 e 1 1368.95210 .00119 .00200 .6 4 e 1 3 e 1 1372.40280 -.00143 .00200 -.7 5 e 1 4 e 1 1375.83607 .00047 .00200 .2 6 e 1 5 e 1 1379.24427 -.00076 .00200 -.4 7 e 1 6 e 1 1382.63136 .00058 .00200 .3 8 e 1 7 e 1 1385.98969 -.00003 .00200 .0 9 e 1 8 e 1 1389.31779 -.00050 .00200 -.3 10 e 1 9 e 1 1392.61412 .00065 .00200 .3 11 e 1 10 e 1 1395.87380 .00055 .00200 .3 12 e 1 11 e 1 1399.10014 .00357 .00600 .6 13 e 1 12 e 1 1402.28203 -.00099 .00200 -.5 14 e 1 13 e 1 1405.43295 .00047 .00200 .2 15 e 1 14 e 1 1408.54520 .00024 .00200 .1 16 e 1 15 e 1 1411.62078 .00029 .00200 .1 17 e 1 16 e 1 1414.65855 -.00050 .00200 -.2 18 e 1 17 e 1 1417.66004 -.00055 .00200 -.3 19 e 1 18 e 1 1420.62388 -.00113 .00200 -.6 20 e 1 19 e 1 1423.55199 -.00019 .00200 -.1 21 e 1 20 e 1 1426.44074 -.00117 .00200 -.6 22 e 1 21 e 1 1429.29377 -.00026 .00200 -.1 23 e 1 22 e 1 1432.10431 -.00400 .00600 -.7 24 e 1 23 e 1 1434.88481 .00028 .00200 .1 25 e 1 24 e 1 1437.62241 -.00005 .00200 .0 27 e 1 26 e 1 1442.98291 .00045 .00200 .2 25 e 2 26 e 2 1257.98668 .00010 .00200 .1 24 e 2 25 e 2 1262.16171 -.00170 .00200 -.9 23 e 2 24 e 2 1266.31578 -.00148 .00200 -.7 22 e 2 23 e 2 1270.44780 .00001 .00200 .0 21 e 2 22 e 2 1274.55585 .00120 .00200 .6 20 e 2 21 e 2 1278.63979 .00230 .00200 1.2 19 e 2 20 e 2 1282.69776 .00184 .00200 .9 18 e 2 19 e 2 1286.73182 .00226 .00200 1.1 17 e 2 18 e 2 1290.73739 -.00058 .00200 -.3 16 e 2 17 e 2 1294.71823 -.00249 .00200 -1.2 15 e 2 16 e 2 1298.67637 -.00092 .00200 -.5 14 e 2 15 e 2 1302.60403 -.00314 .00200 -1.6 13 e 2 14 e 2 1306.51160 .00185 .00200 .9 12 e 2 13 e 2 1310.38437 -.00008 .00200 .0 11 e 2 12 e 2 1314.23140 .00073 .00200 .4 10 e 2 11 e 2 1318.04637 -.00161 .00200 -.8 9 e 2 10 e 2 1321.83683 .00051 .00200 .3 8 e 2 9 e 2 1325.59672 .00044 .00200 .2 7 e 2 8 e 2 1329.32704 -.00242 .00200 -1.2 6 e 2 7 e 2 1333.03705 -.00143 .00200 -.7 5 e 2 6 e 2 1336.72513 -.00126 .00200 -.6 4 e 2 5 e 2 1340.39548 -.00020 .00200 -.1 3 e 2 4 e 2 1344.04829 .00105 .00200 .5 2 e 2 3 e 2 1347.68060 .00047 .00200 .2 3 e 2 2 e 2 1368.92418 -.00142 .00200 -.7 4 e 2 3 e 2 1372.35122 .00602 .00600 1.0 5 e 2 4 e 2 1375.72285 -.00033 .00200 -.2 6 e 2 5 e 2 1379.06122 .00228 .00200 1.1 7 e 2 6 e 2 1382.35218 -.00144 .00200 -.7 8 e 2 7 e 2 1385.61295 .00320 .00200 1.6 9 e 2 8 e 2 1388.82844 -.00187 .00200 -.9 10 e 2 9 e 2 1392.01866 .00092 .00200 .5 11 e 2 10 e 2 1395.17432 .00087 .00200 .4 12 e 2 11 e 2 1398.29797 .00007 .00200 .0 13 e 2 12 e 2 1401.39216 .00121 .00200 .6 14 e 2 13 e 2 1404.45874 .00661 .00600 1.1 15 e 2 14 e 2 1407.47876 -.00207 .00200 -1.0 16 e 2 15 e 2 1410.47415 -.00232 .00200 -1.2 17 e 2 16 e 2 1413.43827 -.00019 .00200 -.1 18 e 2 17 e 2 1416.36486 -.00144 .00200 -.7 19 e 2 18 e 2 1419.25961 .00010 .00200 .0 20 e 2 19 e 2 1422.12106 .00340 .00200 1.7 21 e 2 20 e 2 1424.93838 -.00196 .00200 -1.0 22 e 2 21 e 2 1427.72839 .00121 .00200 .6 23 e 2 22 e 2 1430.47826 .00043 .00200 .2 25 e 2 24 e 2 1435.86859 -.00060 .00200 -.3 26 e 2 25 e 2 1438.50951 .00025 .00200 .1 27 e 2 26 e 2 1441.11200 .00016 .00200 .1 Upper State = 3 (64)ZnD2 021 Del(f), J=10 Lower State = 1 (64)ZnD2 020 J J PAR F OBS OBS-CALC UNC DIV # 10 11 f 1 1317.65562 .00167 .00200 .8 10 9 f 1 1392.30611 -.00167 .00200 -.8 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S3 Line positions (in cm-1) of the vibration-rotation bands of (66)ZnH2 and the outputs of the least-squares fitting program. =============================================================================== ------------------------------------------------------------------------------- S3.1 Low J lines of the 001-000 fundamental band of (66)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 000 B 3.548222000000D+00 D 4.908900000000D-05 STATE 2 (1SIGMA) (66)ZnH2 001 G 1.888595550000D+03 B 3.506652000000D+00 D 4.903600000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 1.921237712060D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 000 1 B 3.548221682684D+00 1.057D-05 2 D 4.908881787434D-05 3.150D-08 STATE 2 (1SIGMA) (66)ZnH2 001 3 G 1.888595549811D+03 1.540D-04 4 B 3.506651691126D+00 1.102D-05 5 D 4.903579328540D-05 3.530D-08 FINAL VARIANCE 1.920923006818D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnH2 001 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 15 16 1765.88339 .00041 .00100 .4 14 15 1774.08387 -.00037 .00100 -.4 13 14 1782.21976 -.00040 .00100 -.4 12 13 1790.28933 -.00022 .00100 -.2 11 12 1798.29122 .00000 .00100 .0 10 11 1806.22431 .00035 .00100 .3 9 10 1814.08701 .00041 .00100 .4 8 9 1821.87818 .00024 .00100 .2 7 8 1829.59681 .00003 .00100 .0 6 7 1837.24209 .00014 .00100 .1 5 6 1844.81226 .00001 .00100 .0 4 5 1852.30641 -.00009 .00100 -.1 3 4 1859.72314 -.00037 .00100 -.4 2 3 1867.06209 -.00001 .00100 .0 1 2 1874.32122 .00013 .00100 .1 0 1 1881.49880 -.00050 .00100 -.5 1 0 1895.60754 -.00112 .00100 -1.1 2 1 1902.53778 .00033 .00100 .3 3 2 1909.38135 .00060 .00100 .6 4 3 1916.13745 .00007 .00100 .1 5 4 1922.80619 .00002 .00100 .0 6 5 1929.38654 .00059 .00100 .6 7 6 1935.87576 .00021 .00100 .2 8 7 1942.27394 .00014 .00100 .1 9 8 1948.57958 .00005 .00100 .1 10 9 1954.79176 .00019 .00100 .2 11 10 1960.90853 -.00023 .00100 -.2 12 11 1966.92952 -.00042 .00100 -.4 13 12 1972.85310 -.00084 .00100 -.8 14 13 1978.67949 -.00011 .00100 -.1 15 14 1984.40652 .00076 .00100 .8 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S3.2 The 001-000, 002-001, 003-002 and 200-001 bands of (66)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 000 B 3.548223200000D+00 D 4.923100000000D-05 H 4.370000000000D-10 STATE 2 (1SIGMA) (66)ZnH2 001 G 1.888595870000D+03 B 3.506635500000D+00 D 4.900800000000D-05 STATE 3 (TERM) (66)ZnH2 001, J=16 E 2.838779600000D+03 STATE 4 (TERM) (66)ZnH2 001, J=17 E 2.957065300000D+03 STATE 5 (TERM) (66)ZnH2 001, J=18 E 3.082091400000D+03 STATE 6 (TERM) (66)ZnH2 001, J=19 E 3.214020700000D+03 STATE 7 (TERM) (66)ZnH2 001, J=20 E 3.352723400000D+03 STATE 8 (TERM) (66)ZnH2 001, J=21 E 3.498191400000D+03 STATE 9 (TERM) (66)ZnH2 001, J=22 E 3.650398600000D+03 STATE 10 (TERM) (66)ZnH2 001, J=23 E 3.809325500000D+03 STATE 11 (TERM) (66)ZnH2 001, J=24 E 3.974941200000D+03 STATE 12 (TERM) (66)ZnH2 001, J=26 E 4.326135800000D+03 STATE 13 (1SIGMA) (66)ZnH2 002 G 3.771262310000D+03 B 3.457636000000D+00 D 4.723900000000D-05 STATE 14 (1SIGMA) (66)ZnH2 003 G 5.603161040000D+03 B 3.419684300000D+00 D 4.841700000000D-05 STATE 15 (1SIGMA) (66)ZnH2 200 G 3.712371910000D+03 B 3.451495000000D+00 D 5.026000000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 4.953245264845D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 000 1 B 3.548223230071D+00 8.991D-06 2 D 4.923111545768D-05 2.544D-08 3 H 4.368207799659D-10 2.196D-11 STATE 2 (1SIGMA) (66)ZnH2 001 4 G 1.888595866894D+03 2.373D-04 5 B 3.506635526609D+00 8.907D-06 6 D 4.900829543504D-05 2.538D-08 STATE 3 (TERM) (66)ZnH2 001, J=16 7 E 2.838779619661D+03 1.262D-03 STATE 4 (TERM) (66)ZnH2 001, J=17 8 E 2.957065312125D+03 1.320D-03 STATE 5 (TERM) (66)ZnH2 001, J=18 9 E 3.082091443033D+03 1.377D-03 STATE 6 (TERM) (66)ZnH2 001, J=19 10 E 3.214020712614D+03 1.418D-03 STATE 7 (TERM) (66)ZnH2 001, J=20 11 E 3.352723403769D+03 1.463D-03 STATE 8 (TERM) (66)ZnH2 001, J=21 12 E 3.498191374468D+03 1.541D-03 STATE 9 (TERM) (66)ZnH2 001, J=22 13 E 3.650398635536D+03 1.547D-03 STATE 10 (TERM) (66)ZnH2 001, J=23 14 E 3.809325519139D+03 1.641D-03 STATE 11 (TERM) (66)ZnH2 001, J=24 15 E 3.974941181070D+03 1.703D-03 STATE 12 (TERM) (66)ZnH2 001, J=26 16 E 4.326135792178D+03 1.939D-03 STATE 13 (1SIGMA) (66)ZnH2 002 17 G 3.771262305763D+03 3.486D-04 18 B 3.457636034051D+00 6.946D-06 19 D 4.723933384538D-05 1.075D-08 STATE 14 (1SIGMA) (66)ZnH2 003 20 G 5.603161037536D+03 6.215D-04 21 B 3.419684276094D+00 9.633D-06 22 D 4.841703705930D-05 1.971D-08 STATE 15 (1SIGMA) (66)ZnH2 200 23 G 3.712371905843D+03 5.726D-04 24 B 3.451494716993D+00 1.491D-05 25 D 5.026027475219D-05 5.748D-08 FINAL VARIANCE 4.944636856007D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnH2 001 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 15 16 1765.88339 .00107 .00100 1.1 14 15 1774.08387 -.00029 .00100 -.3 13 14 1782.21976 -.00059 .00100 -.6 12 13 1790.28933 -.00048 .00100 -.5 11 12 1798.29122 -.00022 .00100 -.2 10 11 1806.22431 .00020 .00100 .2 9 10 1814.08701 .00035 .00100 .4 8 9 1821.87818 .00025 .00100 .3 7 8 1829.59681 .00007 .00100 .1 6 7 1837.24209 .00017 .00100 .2 5 6 1844.81226 .00000 .00100 .0 4 5 1852.30641 -.00016 .00100 -.2 3 4 1859.72314 -.00052 .00100 -.5 2 3 1867.06209 -.00024 .00100 -.2 1 2 1874.32122 -.00015 .00100 -.2 0 1 1881.49880 -.00082 .00100 -.8 1 0 1895.60754 -.00140 .00100 -1.4 2 1 1902.53778 .00011 .00100 .1 3 2 1909.38135 .00048 .00100 .5 4 3 1916.13745 .00007 .00100 .1 5 4 1922.80619 .00014 .00100 .1 6 5 1929.38654 .00083 .00100 .8 7 6 1935.87576 .00056 .00100 .6 8 7 1942.27394 .00056 .00100 .6 9 8 1948.57958 .00050 .00100 .5 10 9 1954.79176 .00062 .00100 .6 11 10 1960.90853 .00013 .00100 .1 12 11 1966.92952 -.00016 .00100 -.2 13 12 1972.85310 -.00069 .00100 -.7 14 13 1978.67949 -.00004 .00100 .0 15 14 1984.40652 .00084 .00100 .8 Upper State = 3 (66)ZnH2 001, J=16 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 16 17 1757.62082 .00022 .00100 .2 16 15 1990.03557 -.00015 .00100 -.1 Upper State = 4 (66)ZnH2 001, J=17 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 17 18 1749.31402 .00026 .00100 .3 17 16 1995.58177 -.00035 .00100 -.3 Upper State = 5 (66)ZnH2 001, J=18 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 18 19 1740.85111 -.00051 .00100 -.5 18 17 2000.93191 -.00051 .00100 -.5 Upper State = 6 (66)ZnH2 001, J=19 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 19 20 1732.41763 -.00133 .00100 -1.3 19 18 2006.27007 .00091 .00100 .9 Upper State = 7 (66)ZnH2 001, J=20 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 20 21 1723.90899 -.00029 .00100 -.3 20 19 2011.48259 -.00099 .00100 -1.0 Upper State = 8 (66)ZnH2 001, J=21 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 21 22 1715.33881 .00004 .00100 .0 21 20 2016.58925 -.00037 .00100 -.4 Upper State = 9 (66)ZnH2 001, J=22 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 22 23 1706.70795 .00109 .00100 1.1 22 21 2021.58530 .00079 .00100 .8 Upper State = 10 (66)ZnH2 001, J=23 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 23 24 1698.02039 -.00004 .00100 .0 23 22 2026.47295 .00004 .00100 .0 Upper State = 11 (66)ZnH2 001, J=24 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 24 25 1689.27684 .00057 .00100 .6 24 23 2031.24883 -.00057 .00100 -.6 Upper State = 12 (66)ZnH2 001, J=26 Lower State = 1 (66)ZnH2 000 J J OBS OBS-CALC UNC DIV # 26 27 1671.62681 -.00083 .00100 -.8 26 25 2040.47171 .00083 .00100 .8 Upper State = 13 (66)ZnH2 002 Lower State = 2 (66)ZnH2 001 J J OBS OBS-CALC UNC DIV # 14 15 1767.92132 .00422 .00300 1.4 13 14 1776.15907 -.00018 .00100 -.2 12 13 1784.32409 .00036 .00100 .4 11 12 1792.40984 .00102 .00100 1.0 10 11 1800.41470 .00186 .00300 .6 9 10 1808.33414 .00000 .00100 .0 8 9 1816.17106 -.00005 .00100 -.1 7 8 1823.92182 -.00040 .00100 -.4 6 7 1831.58568 -.00024 .00100 -.2 5 6 1839.15977 -.00099 .00100 -1.0 4 5 1846.64548 .00017 .00100 .2 3 4 1854.03759 -.00057 .00100 -.6 2 3 1861.33459 -.00340 .00300 -1.1 1 2 1868.54327 -.00020 .00100 -.2 2 1 1896.39561 -.00187 .00300 -.6 3 2 1903.11367 .00045 .00100 .5 4 3 1909.73041 .00272 .00300 .9 5 4 1916.24032 .00042 .00100 .4 6 5 1922.64888 .00002 .00100 .0 7 6 1928.95404 .00037 .00100 .4 8 7 1935.15307 -.00038 .00100 -.4 9 8 1941.24701 -.00033 .00100 -.3 10 9 1947.23545 .00087 .00100 .9 11 10 1953.11437 -.00002 .00100 .0 12 11 1958.88820 .00213 .00300 .7 13 12 1964.54863 -.00034 .00100 -.3 14 13 1970.10370 .00126 .00100 1.3 15 14 1975.54571 -.00020 .00100 -.2 16 15 1980.87386 -.00498 .00300 -1.7 Upper State = 13 (66)ZnH2 002 Lower State = 3 (66)ZnH2 001, J=16 J J OBS OBS-CALC UNC DIV # 15 16 1759.59487 .00052 .00100 .5 17 16 1986.09563 -.00038 .00100 -.4 Upper State = 13 (66)ZnH2 002 Lower State = 4 (66)ZnH2 001, J=17 J J OBS OBS-CALC UNC DIV # 16 17 1751.17895 -.00009 .00100 -.1 Upper State = 13 (66)ZnH2 002 Lower State = 5 (66)ZnH2 001, J=18 J J OBS OBS-CALC UNC DIV # 17 18 1742.78355 -.00064 .00100 -.6 19 18 1996.25081 -.00039 .00100 -.4 Upper State = 13 (66)ZnH2 002 Lower State = 6 (66)ZnH2 001, J=19 J J OBS OBS-CALC UNC DIV # 18 19 1734.22765 -.00017 .00100 -.2 20 19 2001.11338 -.00233 .00300 -.8 Upper State = 13 (66)ZnH2 002 Lower State = 7 (66)ZnH2 001, J=20 J J OBS OBS-CALC UNC DIV # 19 20 1725.61810 -.00114 .00100 -1.1 21 20 2005.88365 -.00015 .00100 -.1 Upper State = 13 (66)ZnH2 002 Lower State = 8 (66)ZnH2 001, J=21 J J OBS OBS-CALC UNC DIV # 22 21 2010.53683 -.00296 .00300 -1.0 Upper State = 13 (66)ZnH2 002 Lower State = 9 (66)ZnH2 001, J=22 J J OBS OBS-CALC UNC DIV # 21 22 1708.20991 .00134 .00100 1.3 23 22 2015.08528 .00053 .00100 .5 Upper State = 14 (66)ZnH2 003 Lower State = 13 (66)ZnH2 002 J J OBS OBS-CALC UNC DIV # 20 21 1672.28102 .00055 .00200 .3 19 20 1680.51774 .00452 .00600 .8 18 19 1688.68710 -.00027 .00200 -.1 17 18 1696.80312 .00080 .00200 .4 16 17 1704.85287 -.00457 .00600 -.8 15 16 1712.84993 -.00216 .00200 -1.1 14 15 1720.78674 .00116 .00200 .6 13 14 1728.66150 .00431 .00600 .7 12 13 1736.46626 .00006 .00200 .0 11 12 1744.21395 .00212 .00200 1.1 10 11 1751.89424 .00094 .00200 .5 9 10 1759.51165 .00188 .00200 .9 8 9 1767.06046 .00006 .00200 .0 7 8 1774.54390 -.00041 .00200 -.2 5 6 1789.30832 .00002 .00200 .0 4 5 1796.58656 .00008 .00200 .0 3 4 1803.79488 .00073 .00200 .4 2 3 1810.92887 -.00139 .00200 -.7 0 1 1824.98930 .00565 .00600 .9 2 1 1845.49921 -.00080 .00200 -.4 3 2 1852.18390 .00004 .00200 .0 4 3 1858.78745 -.00077 .00200 -.4 5 4 1865.31075 -.00111 .00200 -.6 6 5 1871.75256 -.00094 .00200 -.5 7 6 1878.11522 .00339 .00600 .6 8 7 1884.38667 .00114 .00200 .6 9 8 1890.57384 .00061 .00200 .3 10 9 1896.67401 .00046 .00200 .2 11 10 1902.68331 -.00176 .00200 -.9 12 11 1908.60614 -.00020 .00200 -.1 13 12 1914.43726 .00136 .00200 .7 14 13 1920.17202 -.00022 .00200 -.1 15 14 1925.81267 -.00115 .00200 -.6 16 15 1931.35713 -.00198 .00200 -1.0 17 16 1936.80216 -.00434 .00600 -.7 18 17 1942.15299 -.00139 .00200 -.7 19 18 1947.40266 .00155 .00200 .8 20 19 1952.54503 .00000 .00200 .0 Upper State = 15 (66)ZnH2 200 Lower State = 2 (66)ZnH2 001 J J OBS OBS-CALC UNC DIV # 14 15 1707.60500 .00120 .00200 .6 13 14 1716.04984 -.00122 .00200 -.6 12 13 1724.40290 .00113 .00200 .6 11 12 1732.65437 -.00076 .00200 -.4 10 11 1740.80989 -.00045 .00200 -.2 9 10 1748.86492 -.00163 .00200 -.8 7 8 1764.67841 -.00002 .00200 .0 6 7 1772.43464 .00238 .00200 1.2 5 6 1780.08294 -.00046 .00200 -.2 4 5 1787.63193 .00106 .00200 .5 3 4 1795.07299 -.00064 .00200 -.3 2 3 1802.41292 .00229 .00200 1.1 1 2 1809.63516 -.00562 .00600 -.9 0 1 1816.76451 .00155 .00200 .8 1 0 1830.67703 -.00180 .00200 -.9 2 1 1837.46875 -.00137 .00200 -.7 3 2 1844.14798 -.00071 .00200 -.4 4 3 1850.71196 -.00130 .00200 -.7 5 4 1857.16386 .00132 .00200 .7 6 5 1863.48857 -.00663 .00600 -1.1 7 6 1869.71089 .00100 .00200 .5 8 7 1875.80312 -.00209 .00200 -1.0 9 8 1881.78273 .00297 .00200 1.5 10 9 1887.63108 -.00100 .00200 -.5 11 10 1893.36182 .00112 .00200 .6 12 11 1898.96186 -.00225 .00200 -1.1 13 12 1904.44149 .00071 .00200 .4 14 13 1909.79081 .00167 .00200 .8 15 14 1915.00651 -.00107 .00200 -.5 Upper State = 15 (66)ZnH2 200 Lower State = 3 (66)ZnH2 001, J=16 J J OBS OBS-CALC UNC DIV # 15 16 1699.05575 -.00028 .00200 -.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S3.3 The 011-010 band of (66)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (66)ZnH2 010 B 3.542870000000D+00 D 4.982300000000D-05 Q -5.946500000000D-02 QD 2.825000000000D-06 STATE 2 (1PI) (66)ZnH2 011 G 1.876151190000D+03 B 3.501604000000D+00 D 4.977900000000D-05 Q -5.849700000000D-02 QD 2.640000000000D-06 STATE 3 (TERM) (66)ZnH2 011(f), J=18 E 3.074266800000D+03 STATE 4 (TERM) (66)ZnH2 011(f), J=20 E 3.346482600000D+03 STATE 5 (TERM) (66)ZnH2 011(e), J=7 E 2.066998700000D+03 STATE 6 (TERM) (66)ZnH2 011(e), J=21 E 3.466600100000D+03 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 8.678109738803D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (66)ZnH2 010 1 B 3.542870371360D+00 1.104D-05 2 D 4.982276911378D-05 1.936D-08 3 Q -5.946458019834D-02 2.212D-05 4 QD 2.824555351612D-06 3.868D-08 STATE 2 (1PI) (66)ZnH2 011 5 G 1.876151189073D+03 2.514D-04 6 B 3.501604483091D+00 1.175D-05 7 D 4.977853379677D-05 2.355D-08 8 Q -5.849732177058D-02 2.304D-05 9 QD 2.640243953768D-06 4.498D-08 STATE 3 (TERM) (66)ZnH2 011(f), J=18 10 E 3.074266793307D+03 2.741D-03 STATE 4 (TERM) (66)ZnH2 011(f), J=20 11 E 3.346482579010D+03 2.955D-03 STATE 5 (TERM) (66)ZnH2 011(e), J=7 12 E 2.066998682186D+03 1.045D-03 STATE 6 (TERM) (66)ZnH2 011(e), J=21 13 E 3.466600117676D+03 3.228D-03 FINAL VARIANCE 8.616943903167D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnH2 011 Lower State = 1 (66)ZnH2 010 J PAR J PAR OBS OBS-CALC UNC DIV # 17 f 18 f 1736.01090 .00313 .00300 1.0 16 f 17 f 1744.38196 .00031 .00100 .3 15 f 16 f 1752.69333 -.00004 .00100 .0 14 f 15 f 1760.94141 -.00025 .00100 -.2 13 f 14 f 1769.12587 .00063 .00100 .6 12 f 13 f 1777.24306 .00023 .00100 .2 11 f 12 f 1785.29411 .00095 .00100 .9 10 f 11 f 1793.27509 .00012 .00100 .1 9 f 10 f 1801.18654 -.00045 .00100 -.4 8 f 9 f 1809.02769 -.00026 .00100 -.3 7 f 8 f 1816.79735 .00075 .00100 .8 6 f 7 f 1824.49140 -.00027 .00100 -.3 5 f 6 f 1832.11105 -.00088 .00100 -.9 4 f 5 f 1839.65566 -.00045 .00100 -.5 3 f 4 f 1847.12104 -.00194 .00100 -1.9 2 f 3 f 1854.51036 -.00092 .00100 -.9 1 f 2 f 1861.81914 -.00065 .00100 -.6 2 f 1 f 1890.23120 .00007 .00100 .1 3 f 2 f 1897.12083 -.00133 .00100 -1.3 4 f 3 f 1903.92680 .00078 .00100 .8 5 f 4 f 1910.64128 -.00022 .00100 -.2 6 f 5 f 1917.26903 .00166 .00100 1.7 7 f 6 f 1923.80456 .00212 .00300 .7 8 f 7 f 1930.24685 .00135 .00100 1.4 9 f 8 f 1936.59596 .00062 .00100 .6 10 f 9 f 1942.85145 .00070 .00100 .7 11 f 10 f 1949.00951 -.00105 .00100 -1.0 12 f 11 f 1955.07342 -.00013 .00100 -.1 13 f 12 f 1961.03759 -.00096 .00100 -1.0 14 f 13 f 1966.90406 -.00030 .00100 -.3 15 f 14 f 1972.66863 -.00117 .00100 -1.2 16 f 15 f 1978.33228 -.00141 .00100 -1.4 17 f 16 f 1983.89626 .00141 .00100 1.4 19 e 20 e 1721.70731 -.00056 .00100 -.6 17 e 18 e 1738.36128 -.00005 .00100 -.1 16 e 17 e 1746.59785 .00046 .00100 .5 15 e 16 e 1754.77247 .00099 .00100 1.0 14 e 15 e 1762.88081 -.00165 .00100 -1.6 13 e 14 e 1770.93026 .00108 .00100 1.1 12 e 13 e 1778.91090 .00041 .00100 .4 11 e 12 e 1786.82558 .00032 .00100 .3 10 e 11 e 1794.67143 -.00089 .00100 -.9 9 e 10 e 1802.44996 -.00058 .00100 -.6 8 e 9 e 1810.15519 -.00357 .00300 -1.2 6 e 7 e 1825.36381 .00321 .00300 1.1 5 e 6 e 1832.85246 .00054 .00300 .2 4 e 5 e 1840.26928 .00066 .00100 .7 3 e 4 e 1847.60968 .00013 .00100 .1 2 e 3 e 1854.87404 .00048 .00100 .5 1 e 2 e 1862.06048 .00099 .00100 1.0 2 e 1 e 1889.99871 -.00045 .00100 -.5 3 e 2 e 1896.77745 .00019 .00100 .2 4 e 3 e 1903.47052 .00022 .00100 .2 5 e 4 e 1910.07975 .00264 .00300 .9 6 e 5 e 1916.59978 .00324 .00300 1.1 8 e 7 e 1929.36606 -.00248 .00300 -.8 9 e 8 e 1935.61837 -.00040 .00100 -.4 10 e 9 e 1941.77790 .00097 .00100 1.0 11 e 10 e 1947.84193 .00009 .00100 .1 12 e 11 e 1953.81305 .00072 .00100 .7 13 e 12 e 1959.68746 .00023 .00100 .2 14 e 13 e 1965.46932 .00397 .00300 1.3 15 e 14 e 1971.14406 -.00146 .00100 -1.5 16 e 15 e 1976.72499 -.00157 .00100 -1.6 17 e 16 e 1982.20695 -.00034 .00100 -.3 18 e 17 e 1987.58779 .00126 .00100 1.3 19 e 18 e 1992.86701 .00392 .00300 1.3 Upper State = 3 (66)ZnH2 011(f), J=18 Lower State = 1 (66)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 18 19 f 1727.58168 .00050 .00100 .5 18 17 f 1989.35975 -.00050 .00100 -.5 Upper State = 4 (66)ZnH2 011(f), J=20 Lower State = 1 (66)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 20 21 f 1710.37184 -.00101 .00100 -1.0 20 19 f 1999.79797 .00101 .00100 1.0 Upper State = 5 (66)ZnH2 011(e), J=7 Lower State = 1 (66)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 7 8 e 1817.83927 -.00018 .00100 -.2 7 6 e 1923.07119 .00018 .00100 .2 Upper State = 6 (66)ZnH2 011(e), J=21 Lower State = 1 (66)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 21 22 e 1704.83971 .00013 .00100 .1 21 20 e 2003.12267 -.00013 .00100 -.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S3.4 The 101-100 band of (66)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 100 B 3.496339000000D+00 D 4.899000000000D-05 STATE 2 (1SIGMA) (66)ZnH2 101 G 1.826833070000D+03 B 3.454325000000D+00 D 4.941000000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 1.175500528086D+00 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 100 1 B 3.496338897285D+00 4.833D-05 2 D 4.899224460823D-05 1.271D-07 STATE 2 (1SIGMA) (66)ZnH2 101 3 G 1.826833065380D+03 8.201D-04 4 B 3.454325418166D+00 5.082D-05 5 D 4.941144019016D-05 1.434D-07 FINAL VARIANCE 1.173079126928D+00 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnH2 101 Lower State = 1 (66)ZnH2 100 J J OBS OBS-CALC UNC DIV # 16 17 1697.45862 -.00304 .00200 -1.5 15 16 1705.64842 .00289 .00200 1.4 14 15 1713.76440 .00142 .00200 .7 13 14 1721.81804 .00506 .00600 .8 12 13 1729.79393 -.00056 .00200 -.3 11 12 1737.70458 -.00190 .00200 -1.0 10 11 1745.54978 .00189 .00200 .9 9 10 1753.31685 -.00080 .00200 -.4 8 9 1761.01338 -.00130 .00200 -.7 7 8 1768.63849 .00058 .00200 .3 6 7 1776.18676 .00053 .00200 .3 5 6 1783.66059 .00204 .00200 1.0 4 5 1791.05263 -.00111 .00200 -.6 2 3 1805.60427 -.00396 .00200 -2.0 1 2 1812.76448 -.00077 .00200 -.4 1 0 1833.74467 .00315 .00200 1.6 2 1 1840.56727 .00251 .00200 1.3 3 2 1847.30074 -.00085 .00200 -.4 4 3 1853.95192 .00112 .00200 .6 5 4 1860.51032 -.00086 .00200 -.4 6 5 1866.97976 -.00174 .00200 -.9 7 6 1873.36253 .00201 .00200 1.0 8 7 1879.64684 -.00017 .00200 -.1 9 8 1885.83675 -.00295 .00200 -1.5 10 9 1891.93777 .00045 .00200 .2 11 10 1897.93776 -.00084 .00200 -.4 12 11 1903.84272 .00046 .00200 .2 13 12 1909.65072 .00373 .00200 1.9 14 13 1915.35027 -.00123 .00200 -.6 15 14 1920.95104 -.00342 .00200 -1.7 16 15 1926.45667 .00213 .00200 1.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S3.5 The 021-020 band of (66)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (66)ZnH2 020-Del(f) B-Delta 3.537689000000D+00 D-Delta 5.078700000000D-05 STATE 2 (1SIGDEL) (66)ZnH2 021-Del(f) G-Delta 1.863759630000D+03 B-Delta 3.496719000000D+00 D-Delta 5.068600000000D-05 STATE 3 (TERM) (66)ZnH2 021-Del(f), J=5 E 1.954652500000D+03 STATE 4 (TERM) (66)ZnH2 021-Del(f), J=6 E 1.996554700000D+03 INITIAL VARIANCE 5.048814530932D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 5 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (66)ZnH2 020-Del(f) 1 B-Delta 3.537688881420D+00 2.701D-05 2 D-Delta 5.078683453676D-05 5.444D-08 STATE 2 (1SIGDEL) (66)ZnH2 021-Del(f) 3 G-Delta 1.863759627327D+03 8.377D-04 4 B-Delta 3.496718500954D+00 2.789D-05 5 D-Delta 5.068584325129D-05 5.684D-08 STATE 3 (TERM) (66)ZnH2 021-Del(f), J=5 6 E 1.954652460989D+03 1.216D-03 STATE 4 (TERM) (66)ZnH2 021-Del(f), J=6 7 E 1.996554651625D+03 1.395D-03 FINAL VARIANCE 5.032684419155D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnH2 021-Del(f) Lower State = 1 (66)ZnH2 020-Del(f) J PAR F J PAR F OBS OBS-CALC UNC DIV # 19 f 1 20 f 1 1708.46261 -.00780 .00600 -1.3 18 f 1 19 f 1 1716.86926 .00031 .00200 .2 17 f 1 18 f 1 1725.20956 .00045 .00200 .2 16 f 1 17 f 1 1733.48979 .00014 .00200 .1 15 f 1 16 f 1 1741.70917 -.00012 .00200 -.1 14 f 1 15 f 1 1749.86640 -.00038 .00200 -.2 13 f 1 14 f 1 1757.96226 .00139 .00200 .7 12 f 1 13 f 1 1765.98996 -.00034 .00200 -.2 11 f 1 12 f 1 1773.95528 .00145 .00200 .7 10 f 1 11 f 1 1781.85002 -.00018 .00200 -.1 9 f 1 10 f 1 1789.67721 -.00096 .00200 -.5 8 f 1 9 f 1 1797.43727 .00078 .00200 .4 7 f 1 8 f 1 1805.12127 -.00266 .00200 -1.3 3 f 1 4 f 1 1835.14163 .00152 .00200 .8 3 f 1 2 f 1 1884.65602 .00106 .00200 .5 7 f 1 6 f 1 1911.09133 -.00176 .00200 -.9 8 f 1 7 f 1 1917.47294 -.00668 .00600 -1.1 9 f 1 8 f 1 1923.77491 .00037 .00200 .2 10 f 1 9 f 1 1929.97762 .00096 .00200 .5 11 f 1 10 f 1 1936.08548 .00070 .00200 .4 12 f 1 11 f 1 1942.08974 -.00797 .00600 -1.3 13 f 1 12 f 1 1948.01423 -.00003 .00200 .0 14 f 1 13 f 1 1953.83200 -.00124 .00200 -.6 15 f 1 14 f 1 1959.55435 .00087 .00200 .4 16 f 1 15 f 1 1965.17474 .00097 .00200 .5 17 f 1 16 f 1 1970.68836 -.00460 .00600 -.8 18 f 1 17 f 1 1976.10836 -.00149 .00200 -.7 19 f 1 18 f 1 1981.42445 .00118 .00200 .6 Upper State = 3 (66)ZnH2 021-Del(f), J=5 Lower State = 1 (66)ZnH2 020-Del(f) J J PAR F OBS OBS-CALC UNC DIV # 5 6 f 1 1820.29304 -.00058 .00200 -.3 5 4 f 1 1898.06302 .00058 .00200 .3 Upper State = 4 (66)ZnH2 021-Del(f), J=6 Lower State = 1 (66)ZnH2 020-Del(f) J J PAR F OBS OBS-CALC UNC DIV # 6 7 f 1 1812.73176 -.00040 .00200 -.2 6 5 f 1 1904.60947 .00040 .00200 .2 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S4 Line positions (in cm-1) of the vibration-rotation bands of (66)ZnD2 and the outputs of the least-squares fitting program. =============================================================================== ------------------------------------------------------------------------------- S4.1 Low J lines of the 001-000 fundamental band of (66)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 000 B 1.783415000000D+00 D 1.222500000000D-05 STATE 2 (1SIGMA) (66)ZnD2 001 G 1.370437160000D+03 B 1.768027000000D+00 D 1.219200000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 3.775785894348D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 000 1 B 1.783415381849D+00 1.039D-05 2 D 1.222535576378D-05 1.777D-08 STATE 2 (1SIGMA) (66)ZnD2 001 3 G 1.370437156431D+03 2.448D-04 4 B 1.768027350647D+00 1.058D-05 5 D 1.219236991190D-05 1.900D-08 FINAL VARIANCE 3.774293070647D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnD2 001 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 20 21 1289.52916 -.00027 .00100 -.3 19 20 1293.64886 -.00020 .00100 -.2 18 19 1297.74431 .00037 .00100 .4 17 18 1301.81344 -.00031 .00100 -.3 16 17 1305.85804 -.00014 .00100 -.1 15 16 1309.87738 .00044 .00100 .4 14 15 1313.87047 .00076 .00100 .8 13 14 1317.83652 .00034 .00100 .3 12 13 1321.77573 -.00033 .00100 -.3 11 12 1325.68898 -.00006 .00100 -.1 10 11 1329.57484 .00002 .00100 .0 9 10 1333.43278 -.00031 .00100 -.3 8 9 1337.26388 .00032 .00100 .3 7 8 1341.06562 -.00030 .00100 -.3 6 7 1344.84022 .00034 .00100 .3 5 6 1348.58472 -.00040 .00100 -.4 4 5 1352.30041 -.00096 .00100 -1.0 3 4 1355.98783 -.00048 .00100 -.5 2 3 1359.64407 -.00159 .00300 -.5 0 1 1366.87470 .00433 .00300 1.4 1 0 1373.97423 .00107 .00100 1.1 2 1 1377.47979 .00169 .00300 .6 3 2 1380.95174 .00006 .00100 .1 4 3 1384.39182 -.00178 .00300 -.6 5 4 1387.80586 .00227 .00300 .8 6 5 1391.18130 -.00004 .00100 .0 7 6 1394.52553 -.00104 .00100 -1.0 9 8 1401.11829 -.00004 .00100 .0 10 9 1404.36491 .00063 .00100 .6 11 10 1407.57713 .00057 .00100 .6 12 11 1410.75553 .00064 .00100 .6 13 12 1413.89912 .00013 .00100 .1 14 13 1417.00790 -.00067 .00100 -.7 15 14 1420.08305 -.00030 .00100 -.3 16 15 1423.12230 -.00074 .00100 -.7 17 16 1426.12726 -.00012 .00100 -.1 18 17 1429.09638 .00031 .00100 .3 19 18 1432.02805 -.00079 .00100 -.8 20 19 1434.92637 .00096 .00100 1.0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S4.2 The 001-000, 002-001 and 003-002 bands of (66)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 000 B 1.783426800000D+00 D 1.227600000000D-05 H 4.540000000000D-11 STATE 2 (1SIGMA) (66)ZnD2 001 G 1.370437440000D+03 B 1.768031900000D+00 D 1.220900000000D-05 STATE 3 (TERM) (66)ZnD2 001, J=21 E 2.184664500000D+03 STATE 4 (TERM) (66)ZnD2 001, J=22 E 2.261962200000D+03 STATE 5 (TERM) (66)ZnD2 001, J=23 E 2.342659200000D+03 STATE 6 (TERM) (66)ZnD2 001, J=24 E 2.426856500000D+03 STATE 7 (TERM) (66)ZnD2 001, J=25 E 2.514493100000D+03 STATE 8 (TERM) (66)ZnD2 001, J=26 E 2.605572600000D+03 STATE 9 (TERM) (66)ZnD2 001, J=27 E 2.700085600000D+03 STATE 10 (TERM) (66)ZnD2 001, J=28 E 2.798025200000D+03 STATE 11 (TERM) (66)ZnD2 001, J=29 E 2.899381000000D+03 STATE 12 (TERM) (66)ZnD2 001, J=30 E 3.004146200000D+03 STATE 13 (TERM) (66)ZnD2 001, J=31 E 3.112308300000D+03 STATE 14 (TERM) (66)ZnD2 001, J=32 E 3.223867300000D+03 STATE 15 (TERM) (66)ZnD2 001, J=33 E 3.338804700000D+03 STATE 16 (TERM) (66)ZnD2 001, J=35 E 3.578792900000D+03 STATE 17 (1SIGMA) (66)ZnD2 002 G 2.730146510000D+03 B 1.752223400000D+00 D 1.215340000000D-05 STATE 18 (1SIGMA) (66)ZnD2 003 G 4.073569840000D+03 B 1.736791300000D+00 D 1.215480000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 6.734384846118D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 000 1 B 1.783426848320D+00 7.725D-06 2 D 1.227559225880D-05 1.338D-08 3 H 4.536591433745D-11 6.950D-12 STATE 2 (1SIGMA) (66)ZnD2 001 4 G 1.370437444383D+03 3.087D-04 5 B 1.768031881329D+00 7.017D-06 6 D 1.220872699482D-05 1.003D-08 STATE 3 (TERM) (66)ZnD2 001, J=21 7 E 2.184664456414D+03 1.779D-03 STATE 4 (TERM) (66)ZnD2 001, J=22 8 E 2.261962218643D+03 1.829D-03 STATE 5 (TERM) (66)ZnD2 001, J=23 9 E 2.342659227290D+03 2.014D-03 STATE 6 (TERM) (66)ZnD2 001, J=24 10 E 2.426856469549D+03 1.977D-03 STATE 7 (TERM) (66)ZnD2 001, J=25 11 E 2.514493122298D+03 1.972D-03 STATE 8 (TERM) (66)ZnD2 001, J=26 12 E 2.605572634035D+03 2.035D-03 STATE 9 (TERM) (66)ZnD2 001, J=27 13 E 2.700085638165D+03 2.055D-03 STATE 10 (TERM) (66)ZnD2 001, J=28 14 E 2.798025201020D+03 2.161D-03 STATE 11 (TERM) (66)ZnD2 001, J=29 15 E 2.899381015327D+03 2.215D-03 STATE 12 (TERM) (66)ZnD2 001, J=30 16 E 3.004146198391D+03 2.274D-03 STATE 13 (TERM) (66)ZnD2 001, J=31 17 E 3.112308334359D+03 2.850D-03 STATE 14 (TERM) (66)ZnD2 001, J=32 18 E 3.223867312979D+03 2.431D-03 STATE 15 (TERM) (66)ZnD2 001, J=33 19 E 3.338804660608D+03 2.557D-03 STATE 16 (TERM) (66)ZnD2 001, J=35 20 E 3.578792917692D+03 3.446D-03 STATE 17 (1SIGMA) (66)ZnD2 002 21 G 2.730146506498D+03 3.886D-04 22 B 1.752223432403D+00 6.089D-06 23 D 1.215337689384D-05 6.108D-09 STATE 18 (1SIGMA) (66)ZnD2 003 24 G 4.073569841708D+03 6.342D-04 25 B 1.736791344610D+00 7.643D-06 26 D 1.215481628544D-05 9.686D-09 FINAL VARIANCE 6.580713161543D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnD2 001 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 20 21 1289.52916 -.00053 .00100 -.5 19 20 1293.64886 -.00054 .00100 -.5 18 19 1297.74431 .00004 .00100 .0 17 18 1301.81344 -.00059 .00100 -.6 16 17 1305.85804 -.00035 .00100 -.3 15 16 1309.87738 .00033 .00100 .3 14 15 1313.87047 .00073 .00100 .7 13 14 1317.83652 .00038 .00100 .4 12 13 1321.77573 -.00023 .00100 -.2 11 12 1325.68898 .00007 .00100 .1 10 11 1329.57484 .00017 .00100 .2 9 10 1333.43278 -.00016 .00100 -.2 8 9 1337.26388 .00045 .00100 .4 7 8 1341.06562 -.00021 .00100 -.2 6 7 1344.84022 .00039 .00100 .4 5 6 1348.58472 -.00042 .00100 -.4 4 5 1352.30041 -.00103 .00100 -1.0 3 4 1355.98783 -.00061 .00100 -.6 2 3 1359.64407 -.00177 .00300 -.6 0 1 1366.87470 .00406 .00300 1.4 1 0 1373.97423 .00077 .00100 .8 2 1 1377.47979 .00140 .00300 .5 3 2 1380.95174 -.00021 .00100 -.2 4 3 1384.39182 -.00202 .00300 -.7 5 4 1387.80586 .00207 .00300 .7 6 5 1391.18130 -.00019 .00100 -.2 7 6 1394.52553 -.00114 .00100 -1.1 9 8 1401.11829 -.00002 .00100 .0 10 9 1404.36491 .00070 .00100 .7 11 10 1407.57713 .00068 .00100 .7 12 11 1410.75553 .00078 .00100 .8 13 12 1413.89912 .00030 .00100 .3 14 13 1417.00790 -.00049 .00100 -.5 15 14 1420.08305 -.00012 .00100 -.1 16 15 1423.12230 -.00057 .00100 -.6 17 16 1426.12726 .00005 .00100 .1 18 17 1429.09638 .00049 .00100 .5 19 18 1432.02805 -.00057 .00100 -.6 20 19 1434.92637 .00125 .00100 1.3 Upper State = 3 (66)ZnD2 001, J=21 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 21 22 1285.38765 .00006 .00100 .1 21 20 1437.78759 .00036 .00100 .4 Upper State = 4 (66)ZnD2 001, J=22 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 22 23 1281.24216 -.00123 .00100 -1.2 22 21 1440.63560 .00091 .00100 .9 Upper State = 5 (66)ZnD2 001, J=23 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 23 24 1277.01106 -.00147 .00300 -.5 23 22 1443.38395 .00159 .00300 .5 Upper State = 6 (66)ZnD2 001, J=24 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 24 25 1272.80151 -.00149 .00300 -.5 24 23 1446.13458 -.00306 .00300 -1.0 Upper State = 7 (66)ZnD2 001, J=25 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 25 26 1268.56140 .00016 .00100 .2 25 24 1448.84587 -.00056 .00100 -.6 Upper State = 8 (66)ZnD2 001, J=26 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 26 27 1264.29922 .00094 .00100 .9 26 25 1451.51887 -.00029 .00100 -.3 Upper State = 9 (66)ZnD2 001, J=27 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 27 28 1260.01243 -.00016 .00100 -.2 27 26 1454.15403 .00027 .00100 .3 Upper State = 10 (66)ZnD2 001, J=28 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 28 29 1255.70565 .00028 .00100 .3 28 27 1456.75056 -.00028 .00100 -.3 Upper State = 11 (66)ZnD2 001, J=29 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 29 30 1251.37412 -.00060 .00100 -.6 29 28 1459.30856 .00060 .00100 .6 Upper State = 12 (66)ZnD2 001, J=30 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 30 31 1247.02367 .00122 .00100 1.2 30 29 1461.82514 -.00122 .00100 -1.2 Upper State = 13 (66)ZnD2 001, J=31 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 31 32 1242.64660 .00148 .00300 .5 31 30 1464.30055 -.00148 .00300 -.5 Upper State = 14 (66)ZnD2 001, J=32 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 32 33 1238.25256 .00070 .00100 .7 32 31 1466.74286 -.00070 .00100 -.7 Upper State = 15 (66)ZnD2 001, J=33 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 33 34 1233.83270 -.00103 .00100 -1.0 33 32 1469.14247 .00103 .00100 1.0 Upper State = 16 (66)ZnD2 001, J=35 Lower State = 1 (66)ZnD2 000 J J OBS OBS-CALC UNC DIV # 35 36 1224.93865 -.00214 .00300 -.7 35 34 1473.82413 .00214 .00300 .7 Upper State = 17 (66)ZnD2 002 Lower State = 2 (66)ZnD2 001 J J OBS OBS-CALC UNC DIV # 19 20 1283.37974 .00049 .00100 .5 18 19 1287.45901 .00022 .00100 .2 17 18 1291.51399 .00147 .00100 1.5 16 17 1295.54085 .00075 .00100 .7 15 16 1299.54072 -.00051 .00100 -.5 14 15 1303.51578 .00019 .00100 .2 13 14 1307.46035 -.00252 .00300 -.8 12 13 1311.38185 -.00090 .00100 -.9 11 12 1315.27752 .00259 .00300 .9 10 11 1319.13846 -.00064 .00100 -.6 9 10 1322.97594 .00099 .00100 1.0 8 9 1326.78303 .00086 .00100 .9 7 8 1330.56015 -.00031 .00100 -.3 6 7 1334.30937 -.00014 .00100 -.1 5 6 1338.02831 -.00071 .00100 -.7 4 5 1341.71816 -.00054 .00100 -.5 3 4 1345.37857 .00033 .00100 .3 1 2 1352.60435 -.00136 .00100 -1.4 2 1 1366.68668 .00073 .00100 .7 3 2 1370.13006 .00382 .00300 1.3 4 3 1373.53390 -.00014 .00100 -.1 5 4 1376.90797 -.00110 .00100 -1.1 6 5 1380.25178 .00074 .00100 .7 7 6 1383.55897 -.00069 .00100 -.7 8 7 1386.83475 .00010 .00100 .1 9 8 1390.07869 .00297 .00300 1.0 10 9 1393.28326 .00065 .00100 .7 11 10 1396.45903 .00402 .00300 1.3 12 11 1399.59259 -.00008 .00100 -.1 13 12 1402.69620 .00090 .00100 .9 14 13 1405.76376 .00114 .00100 1.1 15 14 1408.79429 -.00007 .00100 -.1 16 15 1411.79001 -.00024 .00100 -.2 17 16 1414.74913 -.00089 .00100 -.9 18 17 1417.67238 -.00101 .00100 -1.0 19 18 1420.55899 -.00111 .00100 -1.1 20 19 1423.41053 .00066 .00100 .7 21 20 1426.22148 -.00097 .00100 -1.0 Upper State = 17 (66)ZnD2 002 Lower State = 3 (66)ZnD2 001, J=21 J J OBS OBS-CALC UNC DIV # 20 21 1279.27174 -.00030 .00100 -.3 22 21 1428.99612 .00072 .00100 .7 Upper State = 17 (66)ZnD2 002 Lower State = 4 (66)ZnD2 001, J=22 J J OBS OBS-CALC UNC DIV # 21 22 1275.11686 -.00059 .00100 -.6 23 22 1431.71083 .00239 .00300 .8 Upper State = 17 (66)ZnD2 002 Lower State = 5 (66)ZnD2 001, J=23 J J OBS OBS-CALC UNC DIV # 22 23 1270.99655 -.00408 .00300 -1.4 24 23 1434.44659 .00047 .00100 .5 Upper State = 17 (66)ZnD2 002 Lower State = 6 (66)ZnD2 001, J=24 J J OBS OBS-CALC UNC DIV # 23 24 1266.81279 -.00140 .00100 -1.4 25 24 1437.10136 .00089 .00100 .9 Upper State = 17 (66)ZnD2 002 Lower State = 7 (66)ZnD2 001, J=25 J J OBS OBS-CALC UNC DIV # 24 25 1262.61200 -.00023 .00100 -.2 26 25 1439.72483 -.00017 .00100 -.2 Upper State = 17 (66)ZnD2 002 Lower State = 8 (66)ZnD2 001, J=26 J J OBS OBS-CALC UNC DIV # 25 26 1258.38660 .00230 .00300 .8 27 26 1442.30909 .00040 .00100 .4 Upper State = 17 (66)ZnD2 002 Lower State = 9 (66)ZnD2 001, J=27 J J OBS OBS-CALC UNC DIV # 26 27 1254.13264 .00015 .00100 .2 28 27 1444.85300 -.00004 .00100 .0 Upper State = 18 (66)ZnD2 003 Lower State = 17 (66)ZnD2 002 J J OBS OBS-CALC UNC DIV # 25 26 1243.13326 .00258 .00200 1.3 24 25 1247.31215 .00017 .00200 .1 23 24 1251.46907 -.00062 .00200 -.3 22 23 1255.60575 .00222 .00200 1.1 21 22 1259.71271 -.00050 .00200 -.2 20 21 1263.79858 .00015 .00200 .1 19 20 1267.85847 -.00043 .00200 -.2 18 19 1271.89437 .00003 .00200 .0 17 18 1275.90712 .00267 .00200 1.3 16 17 1279.89084 .00190 .00200 .9 15 16 1283.84807 .00055 .00200 .3 14 15 1287.78196 .00206 .00200 1.0 13 14 1291.68592 .00013 .00200 .1 12 13 1295.56360 -.00129 .00200 -.6 11 12 1299.41781 .00089 .00200 .4 10 11 1303.23585 -.00573 .00600 -1.0 9 10 1307.04096 .00238 .00200 1.2 8 9 1310.80731 -.00032 .00200 -.2 7 8 1314.54874 .00029 .00200 .1 6 7 1318.26118 .00045 .00200 .2 5 6 1321.94181 -.00238 .00200 -1.2 4 5 1325.59672 -.00182 .00200 -.9 3 4 1329.22096 -.00251 .00200 -1.3 2 3 1332.81910 .00039 .00200 .2 1 2 1336.38498 .00101 .00200 .5 2 1 1350.34332 .00407 .00600 .7 3 2 1353.75290 .00272 .00200 1.4 4 3 1357.13192 .00255 .00200 1.3 5 4 1360.47518 -.00135 .00200 -.7 6 5 1363.79162 .00025 .00200 .1 7 6 1367.07277 -.00082 .00200 -.4 8 7 1370.32317 .00027 .00200 .1 9 8 1373.53390 -.00512 .00600 -.9 10 9 1376.72286 .00122 .00200 .6 11 10 1379.86866 -.00183 .00200 -.9 12 11 1382.98112 -.00413 .00600 -.7 13 12 1386.06601 .00036 .00200 .2 14 13 1389.10822 -.00317 .00200 -1.6 15 14 1392.12195 -.00023 .00200 -.1 16 15 1395.09307 -.00466 .00600 -.8 17 16 1398.03492 -.00282 .00200 -1.4 18 17 1400.94695 .00503 .00600 .8 19 18 1403.81114 .00116 .00200 .6 20 19 1406.63630 -.00533 .00600 -.9 21 20 1409.43457 -.00201 .00200 -1.0 22 21 1412.20028 .00576 .00600 1.0 23 22 1414.90929 -.00589 .00600 -1.0 24 23 1417.60236 .00410 .00600 .7 25 24 1420.24050 -.00296 .00200 -1.5 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S4.3 The 011-010 and 012-011 bands of (66)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (66)ZnD2 010 B 1.781741800000D+00 D 1.241100000000D-05 Q -2.076400000000D-02 QD 4.930000000000D-07 STATE 2 (1PI) (66)ZnD2 011 G 1.363819770000D+03 B 1.766425000000D+00 D 1.238100000000D-05 Q -2.055800000000D-02 QD 4.760000000000D-07 STATE 3 (TERM) (66)ZnD2 011(f) J=24 E 2.423558300000D+03 STATE 4 (TERM) (66)ZnD2 011(f) J=25 E 2.511488900000D+03 STATE 5 (1PI) (66)ZnD2 012 G 2.717264790000D+03 B 1.750627100000D+00 D 1.235500000000D-05 Q -2.036200000000D-02 QD 4.410000000000D-07 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 9.771666609688D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (66)ZnD2 010 1 B 1.781741787183D+00 7.814D-06 2 D 1.241064023093D-05 9.184D-09 3 Q -2.076393221359D-02 1.565D-05 4 QD 4.925745106020D-07 1.836D-08 STATE 2 (1PI) (66)ZnD2 011 5 G 1.363819768890D+03 2.217D-04 6 B 1.766425029221D+00 8.175D-06 7 D 1.238075465211D-05 1.045D-08 8 Q -2.055842582378D-02 1.617D-05 9 QD 4.757145701161D-07 2.040D-08 STATE 3 (TERM) (66)ZnD2 011(f), J=24 10 E 2.423558344971D+03 3.069D-03 STATE 4 (TERM) (66)ZnD2 011(f), J=25 11 E 2.511488933653D+03 3.168D-03 STATE 5 (1PI) (66)ZnD2 012 12 G 2.717264794070D+03 5.179D-04 13 B 1.750627141001D+00 9.037D-06 14 D 1.235462212763D-05 1.217D-08 15 Q -2.036182675274D-02 1.670D-05 16 QD 4.413443723533D-07 2.219D-08 FINAL VARIANCE 9.726818545724D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnD2 011 Lower State = 1 (66)ZnD2 010 J PAR J PAR OBS OBS-CALC UNC DIV # 23 f 24 f 1270.01237 .00047 .00100 .5 22 f 23 f 1274.21964 -.00011 .00100 -.1 21 f 22 f 1278.40411 .00014 .00100 .1 20 f 21 f 1282.56371 -.00054 .00100 -.5 19 f 20 f 1286.69913 -.00113 .00100 -1.1 18 f 19 f 1290.81299 .00131 .00100 1.3 17 f 18 f 1294.89766 -.00054 .00100 -.5 16 f 17 f 1298.95894 -.00054 .00100 -.5 15 f 16 f 1302.99548 .00027 .00100 .3 14 f 15 f 1307.00579 .00071 .00100 .7 13 f 14 f 1310.98905 .00029 .00100 .3 12 f 13 f 1314.94706 .00113 .00100 1.1 11 f 12 f 1318.87558 -.00071 .00100 -.7 10 f 11 f 1322.78037 .00086 .00100 .9 9 f 10 f 1326.65622 .00093 .00100 .9 8 f 9 f 1330.50416 .00085 .00100 .9 7 f 8 f 1334.32251 -.00074 .00100 -.7 6 f 7 f 1338.11444 -.00038 .00100 -.4 5 f 6 f 1341.87733 -.00036 .00100 -.4 4 f 5 f 1345.61248 .00093 .00100 .9 3 f 4 f 1349.31457 -.00154 .00100 -1.5 2 f 3 f 1352.98843 -.00262 .00300 -.9 2 f 1 f 1370.91080 .00004 .00100 .0 3 f 2 f 1374.40163 .00005 .00100 .0 4 f 3 f 1377.86217 .00151 .00100 1.5 5 f 4 f 1381.28778 .00009 .00100 .1 6 f 5 f 1384.68172 -.00066 .00100 -.7 7 f 6 f 1388.04515 .00073 .00100 .7 8 f 7 f 1391.37382 .00029 .00100 .3 9 f 8 f 1394.67015 .00075 .00100 .7 10 f 9 f 1397.93183 .00009 .00100 .1 11 f 10 f 1401.15967 -.00058 .00100 -.6 12 f 11 f 1404.35201 -.00264 .00300 -.9 13 f 12 f 1407.51559 .00096 .00100 1.0 14 f 13 f 1410.64115 .00125 .00100 1.2 15 f 14 f 1413.73046 .00028 .00100 .3 16 f 15 f 1416.78338 -.00180 .00100 -1.8 17 f 16 f 1419.80335 -.00125 .00100 -1.3 18 f 17 f 1422.78719 -.00097 .00100 -1.0 19 f 18 f 1425.73509 -.00048 .00100 -.5 20 f 19 f 1428.64699 .00044 .00100 .4 21 f 20 f 1431.52140 .00060 .00100 .6 22 f 21 f 1434.35546 -.00259 .00300 -.9 23 f 22 f 1437.16118 .00318 .00300 1.1 25 e 26 e 1262.69919 .00098 .00100 1.0 24 e 25 e 1266.90564 .00023 .00100 .2 23 e 24 e 1271.09027 .00063 .00100 .6 22 e 23 e 1275.25064 .00006 .00100 .1 21 e 22 e 1279.38622 -.00173 .00100 -1.7 20 e 21 e 1283.50027 -.00115 .00100 -1.2 19 e 20 e 1287.58979 -.00092 .00100 -.9 18 e 19 e 1291.65552 .00001 .00100 .0 17 e 18 e 1295.69578 .00027 .00100 .3 16 e 17 e 1299.71156 .00114 .00100 1.1 15 e 16 e 1303.69815 -.00179 .00100 -1.8 14 e 15 e 1307.66330 -.00046 .00100 -.5 13 e 14 e 1311.60124 -.00034 .00100 -.3 12 e 13 e 1315.51427 .00116 .00100 1.2 11 e 12 e 1319.39610 -.00195 .00100 -2.0 10 e 11 e 1323.25740 .00130 .00100 1.3 9 e 10 e 1327.08743 .00047 .00100 .5 8 e 9 e 1330.89050 .00017 .00100 .2 7 e 8 e 1334.66668 .00076 .00100 .8 6 e 7 e 1338.41340 -.00004 .00100 .0 5 e 6 e 1342.13309 .00051 .00100 .5 4 e 5 e 1345.82243 -.00062 .00100 -.6 3 e 4 e 1349.48237 -.00219 .00300 -.7 2 e 3 e 1353.11741 .00060 .00100 .6 1 e 2 e 1356.71946 -.00005 .00100 .0 2 e 1 e 1370.82780 -.00115 .00100 -1.2 3 e 2 e 1374.27956 .00005 .00100 .0 4 e 3 e 1377.69775 -.00103 .00100 -1.0 5 e 4 e 1381.08541 -.00104 .00100 -1.0 6 e 5 e 1384.44161 -.00063 .00100 -.6 7 e 6 e 1387.76528 -.00058 .00100 -.6 8 e 7 e 1391.05689 -.00014 .00100 -.1 9 e 8 e 1394.31568 .00023 .00100 .2 10 e 9 e 1397.54306 .00223 .00300 .7 11 e 10 e 1400.73038 -.00252 .00300 -.8 12 e 11 e 1403.89164 .00027 .00100 .3 13 e 12 e 1407.01354 -.00240 .00300 -.8 14 e 13 e 1410.10765 .00132 .00100 1.3 15 e 14 e 1413.16280 .00053 .00100 .5 16 e 15 e 1416.18214 -.00132 .00100 -1.3 17 e 16 e 1419.17020 .00059 .00100 .6 18 e 17 e 1422.12106 .00060 .00100 .6 19 e 18 e 1425.04102 .00531 .00300 1.8 20 e 19 e 1427.91680 .00171 .00100 1.7 21 e 20 e 1430.75996 .00165 .00100 1.7 22 e 21 e 1433.56411 -.00097 .00100 -1.0 23 e 22 e 1436.33497 -.00017 .00100 -.2 24 e 23 e 1439.06686 -.00133 .00100 -1.3 Upper State = 3 (66)ZnD2 011(f), J=24 Lower State = 1 (66)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 24 25 f 1265.79080 -.00028 .00100 -.3 24 23 f 1439.93098 .00028 .00100 .3 Upper State = 4 (66)ZnD2 011(f), J=25 Lower State = 1 (66)ZnD2 010 J J PAR OBS OBS-CALC UNC DIV # 25 26 f 1261.42016 .00039 .00100 .4 25 24 f 1442.53765 -.00039 .00100 -.4 Upper State = 5 (66)ZnD2 012 Lower State = 2 (66)ZnD2 011 J PAR J PAR OBS OBS-CALC UNC DIV # 22 f 23 f 1264.30723 -.00577 .00600 -1.0 21 f 22 f 1268.48118 -.00620 .00600 -1.0 20 f 21 f 1272.63379 -.00308 .00200 -1.5 19 f 20 f 1276.76062 -.00052 .00200 -.3 18 f 19 f 1280.86245 .00257 .00200 1.3 17 f 18 f 1284.93827 .00552 .00600 .9 16 f 17 f 1288.97924 -.00021 .00200 -.1 15 f 16 f 1293.00427 .00463 .00600 .8 14 f 15 f 1296.99326 .00026 .00200 .1 13 f 14 f 1300.95473 -.00450 .00600 -.8 12 f 13 f 1304.89984 .00184 .00200 .9 11 f 12 f 1308.80814 -.00086 .00200 -.4 10 f 11 f 1312.68889 -.00301 .00200 -1.5 9 f 10 f 1316.54542 -.00099 .00200 -.5 8 f 9 f 1320.37066 -.00153 .00200 -.8 7 f 8 f 1324.16989 .00094 .00200 .5 6 f 7 f 1327.93533 -.00103 .00200 -.5 5 f 6 f 1331.67218 -.00195 .00200 -1.0 4 f 5 f 1335.38332 .00139 .00200 .7 3 f 4 f 1339.05962 .00015 .00200 .1 2 f 3 f 1342.70027 -.00617 .00600 -1.0 1 f 2 f 1346.32655 .00403 .00600 .7 2 f 1 f 1360.47518 .00322 .00200 1.6 3 f 2 f 1363.92870 -.00039 .00200 -.2 4 f 3 f 1367.35350 -.00002 .00200 .0 5 f 4 f 1370.74314 -.00182 .00200 -.9 6 f 5 f 1374.09844 -.00466 .00600 -.8 7 f 6 f 1377.43077 .00311 .00200 1.6 8 f 7 f 1380.71880 .00046 .00200 .2 9 f 8 f 1383.97125 -.00359 .00200 -1.8 10 f 9 f 1387.19775 .00088 .00200 .4 11 f 10 f 1390.37846 -.00567 .00600 -.9 12 f 11 f 1393.53489 -.00145 .00200 -.7 13 f 12 f 1396.65645 .00325 .00200 1.6 14 f 13 f 1399.73500 .00057 .00200 .3 15 f 14 f 1402.77684 -.00290 .00200 -1.4 16 f 15 f 1405.78921 .00037 .00200 .2 17 f 16 f 1408.76543 .00400 .00200 2.0 18 f 17 f 1411.69651 -.00074 .00200 -.4 19 f 18 f 1414.59467 -.00133 .00200 -.7 20 f 19 f 1417.46258 .00517 .00600 .9 21 f 20 f 1420.27602 -.00516 .00600 -.9 22 f 21 f 1423.07045 .00341 .00200 1.7 23 f 22 f 1425.81533 .00062 .00200 .3 24 f 23 f 1428.52255 -.00136 .00200 -.7 24 e 25 e 1256.99304 -.00162 .00200 -.8 23 e 24 e 1261.17609 .00348 .00600 .6 22 e 23 e 1265.32708 .00086 .00200 .4 21 e 22 e 1269.45560 .00042 .00200 .2 20 e 21 e 1273.55158 -.00763 .00600 -1.3 19 e 20 e 1277.64176 .00376 .00200 1.9 18 e 19 e 1281.69362 .00236 .00200 1.2 17 e 18 e 1285.71736 -.00134 .00200 -.7 16 e 17 e 1289.72102 .00100 .00200 .5 15 e 16 e 1293.69657 .00165 .00200 .8 14 e 15 e 1297.64109 -.00201 .00200 -1.0 13 e 14 e 1301.56329 -.00100 .00200 -.5 12 e 13 e 1305.45858 .00041 .00200 .2 11 e 12 e 1309.32568 .00122 .00200 .6 10 e 11 e 1313.16452 .00165 .00200 .8 8 e 9 e 1320.76006 .00523 .00600 .9 7 e 8 e 1324.50799 .00018 .00200 .1 6 e 7 e 1328.22891 -.00282 .00200 -1.4 5 e 6 e 1331.92708 .00079 .00200 .4 3 e 4 e 1339.22937 .00320 .00200 1.6 2 e 3 e 1342.83826 .00735 .00600 1.2 1 e 2 e 1346.40706 .00193 .00200 1.0 2 e 1 e 1360.39698 .00606 .00600 1.0 3 e 2 e 1363.80488 -.00326 .00200 -1.6 4 e 3 e 1367.19391 .00082 .00200 .4 5 e 4 e 1370.54582 .00034 .00200 .2 6 e 5 e 1373.86395 -.00106 .00200 -.5 7 e 6 e 1377.15415 .00275 .00200 1.4 8 e 7 e 1380.40096 -.00340 .00200 -1.7 9 e 8 e 1383.62108 -.00251 .00200 -1.3 10 e 9 e 1386.81111 .00230 .00200 1.1 11 e 10 e 1389.95683 -.00290 .00200 -1.5 12 e 11 e 1393.07916 .00310 .00200 1.6 13 e 12 e 1396.15594 -.00157 .00200 -.8 15 e 14 e 1402.21522 .00061 .00200 .3 16 e 15 e 1405.18725 -.00244 .00200 -1.2 17 e 16 e 1408.12624 -.00250 .00200 -1.2 18 e 17 e 1411.02913 -.00233 .00200 -1.2 19 e 18 e 1413.89912 .00154 .00200 .8 22 e 21 e 1422.27664 .00323 .00200 1.6 23 e 22 e 1424.98778 -.00244 .00200 -1.2 24 e 23 e 1427.66605 -.00294 .00200 -1.5 25 e 24 e 1430.31169 .00226 .00200 1.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S4.4 The 101-100 band of (66)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 100 B 1.765154000000D+00 D 1.228400000000D-05 STATE 2 (1SIGMA) (66)ZnD2 101 G 1.339132780000D+03 B 1.749652000000D+00 D 1.231800000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 1.031247851020D+00 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 100 1 B 1.765154074629D+00 3.619D-05 2 D 1.228412879680D-05 7.079D-08 STATE 2 (1SIGMA) (66)ZnD2 101 3 G 1.339132776028D+03 7.368D-04 4 B 1.749652234020D+00 3.772D-05 5 D 1.231782291751D-05 7.840D-08 FINAL VARIANCE 1.030763500259D+00 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnD2 101 Lower State = 1 (66)ZnD2 100 J J OBS OBS-CALC UNC DIV # 19 20 1263.02426 .00012 .00200 .1 18 19 1267.08848 .00010 .00200 .1 17 18 1271.12677 -.00031 .00200 -.2 16 17 1275.13643 -.00352 .00200 -1.8 15 16 1279.12665 -.00008 .00200 .0 14 15 1283.08827 .00115 .00200 .6 13 14 1287.02483 .00399 .00200 2.0 12 13 1290.93148 .00386 .00200 1.9 11 12 1294.80618 -.00098 .00200 -.5 10 11 1298.65760 -.00158 .00200 -.8 9 10 1302.48474 .00135 .00200 .7 8 9 1306.27822 -.00130 .00200 -.6 7 8 1310.04754 .00028 .00200 .1 6 7 1313.78352 -.00282 .00200 -1.4 5 6 1317.49246 -.00400 .00200 -2.0 3 4 1324.82858 -.00008 .00200 .0 2 3 1328.45283 .00266 .00600 .4 1 2 1332.04133 -.00022 .00200 -.1 0 1 1335.60414 .00162 .00600 .3 1 0 1342.63308 .00105 .00200 .5 2 1 1346.10288 .00289 .00200 1.4 3 2 1349.53839 .00204 .00200 1.0 4 3 1352.93537 -.00544 .00600 -.9 5 4 1356.31337 .00028 .00200 .1 6 5 1359.65546 .00259 .00200 1.3 7 6 1362.95936 -.00051 .00200 -.3 8 7 1366.23085 -.00293 .00200 -1.5 9 8 1369.47573 .00144 .00200 .7 10 9 1372.67833 -.00278 .00200 -1.4 11 10 1375.85289 -.00104 .00200 -.5 12 11 1378.99259 .00013 .00200 .1 13 12 1382.09605 -.00033 .00200 -.2 14 13 1385.16541 .00002 .00200 .0 15 14 1388.19762 -.00156 .00200 -.8 16 15 1391.19918 .00173 .00200 .9 17 16 1394.16212 .00223 .00200 1.1 19 18 1399.97492 -.00112 .00200 -.6 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S4.5 The 021-020 band of (66)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (66)ZnD2 020-Del(f) B-Delta 1.779766000000D+00 D-Delta 1.184400000000D-05 STATE 2 (1SIGDEL) (66)ZnD2 021-Del(f) G-Delta 1.357225320000D+03 B-Delta 1.764510000000D+00 D-Delta 1.169700000000D-05 STATE 3 (TERM) (66)ZnD2 021-Del(f), J=10 E 1.544127300000D+03 INITIAL VARIANCE 6.401047605641D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 6 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGDEL) (66)ZnD2 020-Del(f) 1 B-Delta 1.779765630195D+00 2.377D-05 2 D-Delta 1.184411712112D-05 2.889D-08 STATE 2 (1SIGDEL) (66)ZnD2 021-Del(f) 3 G-Delta 1.357225324969D+03 6.758D-04 4 B-Delta 1.764509781989D+00 2.468D-05 5 D-Delta 1.169714372295D-05 3.031D-08 STATE 3 (TERM) (66)ZnD2 021-Del(f), J=10 6 E 1.544127280878D+03 2.499D-03 FINAL VARIANCE 6.395090058697D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnD2 021-Del(f) Lower State = 1 (66)ZnD2 020-Del(f) J PAR F J PAR F OBS OBS-CALC UNC DIV # 24 f 1 25 f 1 1259.92623 -.00605 .00600 -1.0 23 f 1 24 f 1 1264.13222 .00133 .00200 .7 22 f 1 23 f 1 1268.30540 -.00138 .00200 -.7 21 f 1 22 f 1 1272.45769 -.00189 .00200 -.9 20 f 1 21 f 1 1276.58961 .00067 .00200 .3 19 f 1 20 f 1 1280.69711 .00261 .00200 1.3 18 f 1 19 f 1 1284.77594 .00004 .00200 .0 17 f 1 18 f 1 1288.83170 -.00109 .00200 -.5 16 f 1 17 f 1 1292.86488 .00006 .00200 .0 15 f 1 16 f 1 1296.87448 .00283 .00200 1.4 14 f 1 15 f 1 1300.85475 .00181 .00200 .9 13 f 1 14 f 1 1304.80827 -.00008 .00200 .0 12 f 1 13 f 1 1308.73606 -.00149 .00200 -.7 11 f 1 12 f 1 1312.63806 -.00214 .00200 -1.1 9 f 1 10 f 1 1320.37066 .00608 .00600 1.0 8 f 1 9 f 1 1324.18362 -.00204 .00200 -1.0 7 f 1 8 f 1 1327.98221 .00330 .00600 .6 6 f 1 7 f 1 1331.74384 -.00018 .00200 -.1 5 f 1 6 f 1 1335.47761 -.00307 .00600 -.5 4 f 1 5 f 1 1339.18885 .00026 .00200 .1 3 f 1 4 f 1 1342.87271 .00527 .00600 .9 3 f 1 2 f 1 1367.78320 .00203 .00200 1.0 4 f 1 3 f 1 1371.21619 -.00093 .00200 -.5 5 f 1 4 f 1 1374.62057 -.00088 .00200 -.4 6 f 1 5 f 1 1377.99580 .00189 .00200 .9 8 f 1 7 f 1 1384.64848 .00636 .00600 1.1 9 f 1 8 f 1 1387.92027 .00291 .00600 .5 11 f 1 10 f 1 1394.36149 -.00736 .00600 -1.2 12 f 1 11 f 1 1397.54306 -.00155 .00200 -.8 13 f 1 12 f 1 1400.68595 -.00077 .00200 -.4 14 f 1 13 f 1 1403.79066 -.00429 .00600 -.7 15 f 1 14 f 1 1406.86933 .00028 .00200 .1 16 f 1 15 f 1 1409.90474 -.00405 .00600 -.7 17 f 1 16 f 1 1412.91399 .00003 .00200 .0 19 f 1 18 f 1 1418.81920 -.00044 .00200 -.2 20 f 1 19 f 1 1421.72098 .00125 .00200 .6 21 f 1 20 f 1 1424.58266 -.00170 .00200 -.8 22 f 1 21 f 1 1427.41567 .00235 .00200 1.2 23 f 1 22 f 1 1430.20612 -.00028 .00200 -.1 24 f 1 23 f 1 1432.96293 -.00048 .00200 -.2 Upper State = 3 (66)ZnD2 021-Del(f), J=10 Lower State = 1 (66)ZnD2 020-Del(f) J J PAR F OBS OBS-CALC UNC DIV # 10 11 f 1 1316.51027 -.00106 .00200 -.5 10 9 f 1 1391.15610 .00106 .00200 .5 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S5 Line positions (in cm-1) of the vibration-rotation bands of (68)ZnH2 and the outputs of the least-squares fitting program. =============================================================================== ------------------------------------------------------------------------------- S5.1 Low J lines of the 001-000 fundamental band of (68)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 000 B 3.548218000000D+00 D 4.905500000000D-05 STATE 2 (1SIGMA) (68)ZnH2 001 G 1.887806590000D+03 B 3.506703000000D+00 D 4.899600000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 3.388485374241D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 000 1 B 3.548218203839D+00 1.404D-05 2 D 4.905506716487D-05 4.184D-08 STATE 2 (1SIGMA) (68)ZnH2 001 3 G 1.887806590008D+03 2.165D-04 4 B 3.506703325635D+00 1.471D-05 5 D 4.899629282696D-05 4.720D-08 FINAL VARIANCE 3.387301503437D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnH2 001 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 15 16 1765.10763 .00049 .00100 .5 14 15 1773.30586 -.00089 .00100 -.9 13 14 1781.44093 -.00022 .00100 -.2 12 13 1789.50898 -.00014 .00100 -.1 11 12 1797.51022 .00074 .00100 .7 10 11 1805.44113 .00010 .00100 .1 9 10 1813.30316 .00058 .00100 .6 8 9 1821.09267 -.00027 .00100 -.3 7 8 1828.81129 .00038 .00100 .4 6 7 1836.45538 .00006 .00100 .1 5 6 1844.02465 -.00031 .00100 -.3 4 5 1851.51823 -.00043 .00100 -.4 3 4 1858.93506 -.00017 .00100 -.2 2 3 1866.27338 -.00011 .00100 -.1 1 2 1873.53241 .00015 .00100 .2 0 1 1880.70863 -.00172 .00300 -.6 1 0 1894.81871 -.00109 .00100 -1.1 2 1 1901.74927 .00046 .00100 .5 3 2 1908.59233 -.00010 .00100 -.1 4 3 1915.35027 .00077 .00100 .8 5 4 1922.01891 .00006 .00100 .1 6 5 1928.59991 .00061 .00100 .6 7 6 1935.08943 -.00026 .00100 -.3 8 7 1941.48937 .00052 .00100 .5 9 8 1947.79616 .00055 .00100 .5 10 9 1954.00904 .00023 .00100 .2 11 10 1960.12631 -.00097 .00100 -1.0 12 11 1966.14864 -.00123 .00100 -1.2 13 12 1972.07534 -.00007 .00100 -.1 14 13 1977.90291 .00017 .00100 .2 15 14 1983.63131 .00060 .00100 .6 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S5.2 The 001-000, 002-001, 003-002 and 200-001 bands of (68)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 000 B 3.548245000000D+00 D 4.925800000000D-05 H 4.300000000000D-10 STATE 2 (1SIGMA) (68)ZnH2 001 G 1.887806730000D+03 B 3.506719000000D+00 D 4.905600000000D-05 STATE 3 (TERM) (68)ZnH2 001, J=16 E 2.838009800000D+03 STATE 4 (TERM) (68)ZnH2 001, J=17 E 2.956297300000D+03 STATE 5 (TERM) (68)ZnH2 001, J=18 E 3.081324000000D+03 STATE 6 (TERM) (68)ZnH2 001, J=19 E 3.213255800000D+03 STATE 7 (TERM) (68)ZnH2 001, J=20 E 3.351961200000D+03 STATE 8 (TERM) (68)ZnH2 001, J=21 E 3.497431300000D+03 STATE 9 (TERM) (68)ZnH2 001, J=22 E 3.649641400000D+03 STATE 10 (TERM) (68)ZnH2 001, J=24 E 3.974189300000D+03 STATE 11 (1SIGMA) (68)ZnH2 002 G 3.770309970000D+03 B 3.457484000000D+00 D 4.723900000000D-05 STATE 12 (1SIGMA) (68)ZnH2 003 G 5.601162980000D+03 B 3.419820000000D+00 D 4.851500000000D-05 STATE 13 (1SIGMA) (68)ZnH2 200 G 3.711787350000D+03 B 3.451824000000D+00 D 5.048400000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 7.117550451522D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 000 1 B 3.548245260424D+00 1.205D-05 2 D 4.925809536008D-05 3.985D-08 3 H 4.302086271737D-10 4.056D-11 STATE 2 (1SIGMA) (68)ZnH2 001 4 G 1.887806733293D+03 3.017D-04 5 B 3.506718698119D+00 1.106D-05 6 D 4.905567703211D-05 3.121D-08 STATE 3 (TERM) (68)ZnH2 001, J=16 7 E 2.838009753305D+03 1.512D-03 STATE 4 (TERM) (68)ZnH2 001, J=17 8 E 2.956297305884D+03 1.569D-03 STATE 5 (TERM) (68)ZnH2 001, J=18 9 E 3.081323955388D+03 1.613D-03 STATE 6 (TERM) (68)ZnH2 001, J=19 10 E 3.213255759089D+03 1.655D-03 STATE 7 (TERM) (68)ZnH2 001, J=20 11 E 3.351961232809D+03 1.708D-03 STATE 8 (TERM) (68)ZnH2 001, J=21 12 E 3.497431258033D+03 1.833D-03 STATE 9 (TERM) (68)ZnH2 001, J=22 13 E 3.649641401732D+03 2.549D-03 STATE 10 (TERM) (68)ZnH2 001, J=24 14 E 3.974189327364D+03 2.259D-03 STATE 11 (1SIGMA) (68)ZnH2 002 15 G 3.770309968282D+03 4.170D-04 16 B 3.457483850220D+00 9.733D-06 17 D 4.723856028925D-05 1.894D-08 STATE 12 (1SIGMA) (68)ZnH2 003 18 G 5.601162983373D+03 7.004D-04 19 B 3.419819810028D+00 1.226D-05 20 D 4.851453517848D-05 2.664D-08 STATE 13 (1SIGMA) (68)ZnH2 200 21 G 3.711787349420D+03 7.458D-04 22 B 3.451824052956D+00 1.886D-05 23 D 5.048371903874D-05 7.195D-08 FINAL VARIANCE 7.091679079192D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnH2 001 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 15 16 1765.10763 .00107 .00100 1.1 14 15 1773.30586 -.00090 .00100 -.9 13 14 1781.44093 -.00048 .00100 -.5 12 13 1789.50898 -.00045 .00100 -.4 11 12 1797.51022 .00051 .00100 .5 10 11 1805.44113 .00000 .00100 .0 9 10 1813.30316 .00062 .00100 .6 8 9 1821.09267 -.00011 .00100 -.1 7 8 1828.81129 .00061 .00100 .6 6 7 1836.45538 .00033 .00100 .3 5 6 1844.02465 -.00005 .00100 -.1 4 5 1851.51823 -.00022 .00100 -.2 3 4 1858.93506 -.00003 .00100 .0 2 3 1866.27338 -.00005 .00100 .0 1 2 1873.53241 .00013 .00100 .1 0 1 1880.70863 -.00181 .00300 -.6 1 0 1894.81871 -.00126 .00100 -1.3 2 1 1901.74927 .00028 .00100 .3 3 2 1908.59233 -.00027 .00100 -.3 4 3 1915.35027 .00064 .00100 .6 5 4 1922.01891 -.00003 .00100 .0 6 5 1928.59991 .00056 .00100 .6 7 6 1935.08943 -.00027 .00100 -.3 8 7 1941.48937 .00053 .00100 .5 9 8 1947.79616 .00056 .00100 .6 10 9 1954.00904 .00022 .00100 .2 11 10 1960.12631 -.00102 .00100 -1.0 12 11 1966.14864 -.00130 .00100 -1.3 13 12 1972.07534 -.00013 .00100 -.1 14 13 1977.90291 .00021 .00100 .2 15 14 1983.63131 .00090 .00100 .9 Upper State = 3 (68)ZnH2 001, J=16 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 16 17 1756.84741 .00070 .00100 .7 16 15 1989.26211 -.00010 .00100 -.1 Upper State = 4 (68)ZnH2 001, J=17 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 17 18 1748.54097 -.00067 .00100 -.7 17 16 1994.80942 -.00083 .00100 -.8 Upper State = 5 (68)ZnH2 001, J=18 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 18 19 1740.07934 -.00068 .00100 -.7 18 17 2000.16094 .00003 .00100 .0 Upper State = 6 (68)ZnH2 001, J=19 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 19 20 1731.64934 -.00066 .00100 -.7 19 18 2005.50083 .00074 .00100 .7 Upper State = 7 (68)ZnH2 001, J=20 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 20 21 1723.14352 .00018 .00100 .2 20 19 2010.71815 .00085 .00100 .9 Upper State = 8 (68)ZnH2 001, J=21 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 21 22 1714.57587 .00060 .00100 .6 21 20 2015.82490 -.00060 .00100 -.6 Upper State = 9 (68)ZnH2 001, J=22 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 22 23 1705.94507 -.00173 .00300 -.6 22 21 2020.82524 .00173 .00300 .6 Upper State = 10 (68)ZnH2 001, J=24 Lower State = 1 (68)ZnH2 000 J J OBS OBS-CALC UNC DIV # 24 25 1688.52318 -.00013 .00100 -.1 24 23 2030.49485 .00013 .00100 .1 Upper State = 11 (68)ZnH2 002 Lower State = 2 (68)ZnH2 001 J J OBS OBS-CALC UNC DIV # 14 15 1767.70176 -.00298 .00300 -1.0 13 14 1775.95154 -.00145 .00100 -1.5 12 13 1784.12326 .00002 .00100 .0 11 12 1792.21400 .00028 .00100 .3 10 11 1800.22240 -.00035 .00100 -.3 9 10 1808.14882 .00015 .00100 .2 8 9 1815.98996 .00010 .00100 .1 7 8 1823.74292 -.00183 .00100 -1.8 6 7 1831.41329 .00147 .00100 1.5 5 6 1838.98964 .00006 .00100 .1 4 5 1846.47684 .00023 .00100 .2 3 4 1853.87093 -.00056 .00100 -.6 2 3 1861.16968 -.00320 .00300 -1.1 1 2 1868.38081 .00134 .00100 1.3 1 0 1889.41658 -.00143 .00100 -1.4 3 2 1902.94643 -.00126 .00100 -1.3 4 3 1909.56214 .00168 .00100 1.7 5 4 1916.07031 -.00017 .00100 -.2 6 5 1922.47836 .00154 .00100 1.5 7 6 1928.77863 .00009 .00100 .1 8 7 1934.97493 .00015 .00100 .2 9 8 1941.06306 -.00165 .00100 -1.6 10 9 1947.04775 .00021 .00100 .2 11 10 1952.92218 -.00036 .00100 -.4 12 11 1958.69148 .00248 .00300 .8 13 12 1964.34656 .00029 .00100 .3 14 13 1969.89560 .00186 .00100 1.9 15 14 1975.33056 -.00029 .00100 -.3 16 15 1980.65792 .00086 .00100 .9 Upper State = 11 (68)ZnH2 002 Lower State = 3 (68)ZnH2 001, J=16 J J OBS OBS-CALC UNC DIV # 15 16 1759.37590 .00050 .00100 .5 17 16 1985.86700 -.00004 .00100 .0 Upper State = 11 (68)ZnH2 002 Lower State = 4 (68)ZnH2 001, J=17 J J OBS OBS-CALC UNC DIV # 16 17 1750.95252 -.00085 .00100 -.9 18 17 1990.94628 -.00065 .00100 -.6 Upper State = 11 (68)ZnH2 002 Lower State = 5 (68)ZnH2 001, J=18 J J OBS OBS-CALC UNC DIV # 17 18 1742.55270 -.00014 .00100 -.1 19 18 1996.00812 -.00051 .00100 -.5 Upper State = 11 (68)ZnH2 002 Lower State = 6 (68)ZnH2 001, J=19 J J OBS OBS-CALC UNC DIV # 18 19 1733.98945 .00097 .00100 1.0 20 19 2000.86364 -.00090 .00100 -.9 Upper State = 11 (68)ZnH2 002 Lower State = 7 (68)ZnH2 001, J=20 J J OBS OBS-CALC UNC DIV # 19 20 1725.37238 .00103 .00100 1.0 Upper State = 12 (68)ZnH2 003 Lower State = 11 (68)ZnH2 002 J J OBS OBS-CALC UNC DIV # 20 21 1671.34263 -.00199 .00200 -1.0 19 20 1679.56949 .00078 .00200 .4 18 19 1687.73630 .00198 .00200 1.0 17 18 1695.84019 -.00071 .00200 -.4 16 17 1703.88545 -.00243 .00200 -1.2 15 16 1711.87401 -.00061 .00200 -.3 14 15 1719.80022 -.00028 .00200 -.1 13 14 1727.66407 -.00077 .00200 -.4 12 13 1735.46681 -.00012 .00200 -.1 11 12 1743.20795 .00192 .00200 1.0 10 11 1750.88291 .00153 .00200 .8 9 10 1758.49152 -.00067 .00200 -.3 8 9 1766.03719 -.00044 .00200 -.2 7 8 1773.52257 .00574 .00600 1.0 6 7 1780.93020 .00129 .00200 .6 5 6 1788.27364 .00069 .00200 .3 4 5 1795.54970 .00170 .00200 .8 3 4 1802.74803 -.00506 .00600 -.8 2 3 1809.88948 .00230 .00200 1.1 1 2 1816.94612 -.00314 .00200 -1.6 0 1 1823.93730 -.00094 .00200 -.5 1 0 1837.69231 -.00015 .00200 -.1 2 1 1844.45642 .00101 .00200 .5 3 2 1851.14492 .00426 .00600 .7 4 3 1857.74506 -.00194 .00200 -1.0 5 4 1864.28099 .00783 .00600 1.3 6 5 1870.71699 -.00088 .00200 -.4 7 6 1877.07767 -.00212 .00200 -1.1 8 7 1883.35886 .00127 .00200 .6 9 8 1889.54761 -.00227 .00200 -1.1 10 9 1895.65686 .00161 .00200 .8 11 10 1901.67375 .00147 .00200 .7 12 11 1907.59813 -.00134 .00200 -.7 13 12 1913.43018 -.00516 .00600 -.9 14 13 1919.17988 .00153 .00200 .8 15 14 1924.82410 -.00284 .00200 -1.4 16 15 1930.38100 .00148 .00200 .7 17 16 1935.83575 .00129 .00200 .6 18 17 1941.18990 -.00021 .00200 -.1 19 18 1946.44507 .00029 .00200 .1 20 19 1951.59763 .00087 .00200 .4 Upper State = 13 (68)ZnH2 200 Lower State = 2 (68)ZnH2 001 J J OBS OBS-CALC UNC DIV # 14 15 1707.85242 .00197 .00200 1.0 13 14 1716.29202 -.00078 .00200 -.4 12 13 1724.64097 .00226 .00200 1.1 11 12 1732.88873 .00127 .00200 .6 10 11 1741.04376 .00547 .00600 .9 9 10 1749.09045 .00007 .00200 .0 8 9 1757.04101 -.00190 .00200 -.9 7 8 1764.89494 -.00006 .00200 .0 6 7 1772.63778 -.00798 .00600 -1.3 5 6 1780.29198 -.00227 .00200 -1.1 4 5 1787.83845 -.00104 .00200 -.5 3 4 1795.28033 -.00015 .00200 -.1 2 3 1802.61975 .00357 .00200 1.8 1 2 1809.83926 -.00626 .00600 -1.0 1 0 1830.88519 .00113 .00200 .6 2 1 1837.67911 .00261 .00200 1.3 3 2 1844.35542 -.00127 .00200 -.6 4 3 1850.92284 -.00050 .00200 -.3 5 4 1857.37501 -.00014 .00200 -.1 6 5 1863.70513 -.00563 .00600 -.9 7 6 1869.92760 -.00120 .00200 -.6 8 7 1876.02877 .00094 .00200 .5 9 8 1882.00537 -.00105 .00200 -.5 10 9 1887.86315 .00007 .00200 .0 11 10 1893.59528 -.00100 .00200 -.5 12 11 1899.20645 .00198 .00200 1.0 13 12 1904.68652 .00045 .00200 .2 14 13 1910.03780 -.00165 .00200 -.8 15 14 1915.26071 -.00225 .00200 -1.1 Upper State = 13 (68)ZnH2 200 Lower State = 3 (68)ZnH2 001, J=16 J J OBS OBS-CALC UNC DIV # 15 16 1699.30808 .00057 .00200 .3 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S5.3 The 011-010 band of (68)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (68)ZnH2 010 B 3.542865000000D+00 D 4.983700000000D-05 Q -5.956300000000D-02 QD 2.946000000000D-06 STATE 2 (1PI) (68)ZnH2 011 G 1.875382670000D+03 B 3.501657000000D+00 D 4.979400000000D-05 Q -5.860000000000D-02 QD 2.799000000000D-06 STATE 3 (TERM) (68)ZnH2 011(f), J=18 E 3.073523400000D+03 STATE 4 (TERM) (68)ZnH2 011(f), J=20 E 3.345735100000D+03 STATE 5 (TERM) (68)ZnH2 011(e), J=7 E 2.066233500000D+03 STATE 6 (TERM) (68)ZnH2 011(e), J=21 E 3.465842700000D+03 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 6.584446670234D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (68)ZnH2 010 1 B 3.542864549416D+00 1.874D-05 2 D 4.983726102314D-05 3.252D-08 3 Q -5.956316584219D-02 3.752D-05 4 QD 2.946473660323D-06 6.490D-08 STATE 2 (1PI) (68)ZnH2 011 5 G 1.875382673282D+03 4.405D-04 6 B 3.501657334477D+00 1.970D-05 7 D 4.979384811276D-05 3.868D-08 8 Q -5.860007658094D-02 3.868D-05 9 QD 2.798774550215D-06 7.410D-08 STATE 3 (TERM) (68)ZnH2 011(f), J=18 10 E 3.073523439533D+03 4.717D-03 STATE 4 (TERM) (68)ZnH2 011(f), J=20 11 E 3.345735103404D+03 5.070D-03 STATE 5 (TERM) (68)ZnH2 011(e), J=7 12 E 2.066233549531D+03 1.779D-03 STATE 6 (TERM) (68)ZnH2 011(e), J=21 13 E 3.465842745821D+03 5.401D-03 FINAL VARIANCE 6.508077188427D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnH2 011 Lower State = 1 (68)ZnH2 010 J PAR J PAR OBS OBS-CALC UNC DIV # 17 f 18 f 1735.25738 .00118 .00200 .6 16 f 17 f 1743.62917 .00098 .00200 .5 15 f 16 f 1751.93978 .00166 .00200 .8 14 f 15 f 1760.18359 -.00112 .00200 -.6 13 f 14 f 1768.36457 -.00213 .00200 -1.1 12 f 13 f 1776.48381 .00101 .00200 .5 11 f 12 f 1784.53234 .00059 .00200 .3 10 f 11 f 1792.51340 .00110 .00200 .6 9 f 10 f 1800.42289 -.00027 .00200 -.1 8 f 9 f 1808.26376 .00067 .00200 .3 7 f 8 f 1816.03071 -.00011 .00200 -.1 6 f 7 f 1823.72624 .00113 .00200 .6 5 f 6 f 1831.34112 -.00358 .00200 -1.8 4 f 5 f 1838.88690 -.00145 .00200 -.7 3 f 4 f 1846.35440 -.00040 .00200 -.2 2 f 3 f 1853.74199 -.00083 .00200 -.4 1 f 2 f 1861.04838 -.00278 .00200 -1.4 2 f 1 f 1889.46417 .00108 .00200 .5 3 f 2 f 1896.35353 -.00103 .00200 -.5 4 f 3 f 1903.15914 .00016 .00200 .1 5 f 4 f 1909.87689 .00177 .00200 .9 6 f 5 f 1916.50160 -.00017 .00200 -.1 7 f 6 f 1923.03437 -.00335 .00200 -1.7 8 f 7 f 1929.48239 .00065 .00200 .3 9 f 8 f 1935.83575 .00311 .00200 1.6 10 f 9 f 1942.08974 .00054 .00200 .3 11 f 10 f 1948.25207 .00184 .00200 .9 12 f 11 f 1954.31385 -.00067 .00200 -.3 13 f 12 f 1960.27854 -.00233 .00200 -1.2 14 f 13 f 1966.14864 .00055 .00200 .3 15 f 14 f 1971.90957 -.00542 .00600 -.9 16 f 15 f 1977.57779 -.00259 .00200 -1.3 17 f 16 f 1983.14341 .00033 .00200 .2 19 e 20 e 1720.96468 .00064 .00200 .3 18 e 19 e 1729.31825 .00016 .00200 .1 16 e 17 e 1745.84832 .00186 .00200 .9 15 e 16 e 1754.01876 .00026 .00200 .1 14 e 15 e 1762.12764 .00008 .00200 .0 13 e 14 e 1770.17252 .00001 .00200 .0 12 e 13 e 1778.15221 .00001 .00200 .0 11 e 12 e 1786.06524 -.00022 .00200 -.1 10 e 11 e 1793.91090 -.00025 .00200 -.1 9 e 10 e 1801.68755 -.00057 .00200 -.3 8 e 9 e 1809.39341 -.00180 .00600 -.3 6 e 7 e 1824.59792 .00278 .00600 .5 5 e 6 e 1832.08656 .00088 .00200 .4 4 e 5 e 1839.50294 .00123 .00200 .6 3 e 4 e 1846.84303 .00094 .00200 .5 2 e 3 e 1854.10266 -.00299 .00200 -1.5 1 e 2 e 1861.28637 -.00488 .00600 -.8 2 e 1 e 1889.23372 .00301 .00200 1.5 3 e 2 e 1896.00936 .00032 .00200 .2 4 e 3 e 1902.70695 .00452 .00600 .8 5 e 4 e 1909.31252 .00280 .00200 1.4 6 e 5 e 1915.83332 .00357 .00600 .6 8 e 7 e 1928.59991 -.00343 .00600 -.6 9 e 8 e 1934.85470 .00013 .00200 .1 10 e 9 e 1941.01277 -.00111 .00200 -.6 11 e 10 e 1947.08000 -.00008 .00200 .0 12 e 11 e 1953.05404 .00203 .00200 1.0 13 e 12 e 1958.92831 -.00020 .00200 -.1 14 e 13 e 1964.70866 .00026 .00200 .1 15 e 14 e 1970.39007 -.00044 .00200 -.2 16 e 15 e 1975.97145 -.00222 .00200 -1.1 17 e 16 e 1981.45573 -.00098 .00200 -.5 18 e 17 e 1986.83603 -.00242 .00200 -1.2 19 e 18 e 1992.11956 .00184 .00200 .9 Upper State = 3 (68)ZnH2 011(f), J=18 Lower State = 1 (68)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 18 19 f 1726.83261 .00043 .00200 .2 18 17 f 1988.61022 -.00043 .00200 -.2 Upper State = 4 (68)ZnH2 011(f), J=20 Lower State = 1 (68)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 20 21 f 1709.61965 -.00172 .00200 -.9 20 19 f 1999.04557 .00172 .00200 .9 Upper State = 5 (68)ZnH2 011(e), J=7 Lower State = 1 (68)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 7 8 e 1817.07697 -.00106 .00200 -.5 7 6 e 1922.30917 .00106 .00200 .5 Upper State = 6 (68)ZnH2 011(e), J=21 Lower State = 1 (68)ZnH2 010 J J PAR OBS OBS-CALC UNC DIV # 21 22 e 1704.09673 -.00145 .00200 -.7 21 20 e 2002.38181 .00145 .00200 .7 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S5.4 The 101-100 band of (68)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 100 B 3.496378000000D+00 D 4.896000000000D-05 STATE 2 (1SIGMA) (68)ZnH2 101 G 1.826058430000D+03 B 3.454381000000D+00 D 4.906000000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 8.367384739397D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 100 1 B 3.496378431770D+00 4.125D-05 2 D 4.896398794497D-05 1.113D-07 STATE 2 (1SIGMA) (68)ZnH2 101 3 G 1.826058433788D+03 6.381D-04 4 B 3.454380504274D+00 4.290D-05 5 D 4.905909792999D-05 1.213D-07 FINAL VARIANCE 8.361853379869D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnH2 101 Lower State = 1 (68)ZnH2 100 J J OBS OBS-CALC UNC DIV # 16 17 1696.71355 .00022 .00200 .1 15 16 1704.89565 .00408 .00600 .7 14 15 1713.00161 -.00273 .00200 -1.4 13 14 1721.05311 .00262 .00200 1.3 12 13 1729.02807 -.00083 .00200 -.4 11 12 1736.93841 .00000 .00200 .0 10 11 1744.77851 .00064 .00200 .3 9 10 1752.54693 .00079 .00200 .4 8 9 1760.24268 .00062 .00200 .3 7 8 1767.86125 -.00322 .00200 -1.6 6 7 1775.41376 .00153 .00200 .8 5 6 1782.88232 -.00185 .00200 -.9 3 4 1797.59940 .00345 .00200 1.7 2 3 1804.83376 .00030 .00200 .1 1 2 1811.98849 -.00200 .00200 -1.0 0 1 1819.06698 .00111 .00200 .6 1 0 1832.96645 -.00055 .00200 -.3 2 1 1839.78913 -.00126 .00200 -.6 3 2 1846.52576 -.00167 .00200 -.8 4 3 1853.17767 .00074 .00200 .4 5 4 1859.73960 .00189 .00200 .9 6 5 1866.20574 -.00285 .00200 -1.4 7 6 1872.58998 .00161 .00200 .8 8 7 1878.87728 .00141 .00200 .7 9 8 1885.06966 -.00022 .00200 -.1 10 9 1891.17066 .00144 .00200 .7 11 10 1897.17413 .00144 .00200 .7 12 11 1903.07861 -.00048 .00200 -.2 13 12 1908.88432 -.00288 .00200 -1.4 14 13 1914.59432 -.00152 .00200 -.8 15 14 1920.20421 .00042 .00200 .2 16 15 1925.71124 .00140 .00200 .7 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S6 Line positions (in cm-1) of the vibration-rotation bands of (68)ZnD2 and the outputs of the least-squares fitting program. =============================================================================== ------------------------------------------------------------------------------- S6.1 Low J lines of the 001-000 fundamental band of (68)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnD2 000 B 1.783444000000D+00 D 1.223900000000D-05 STATE 2 (1SIGMA) (68)ZnD2 001 G 1.369311450000D+03 B 1.768100000000D+00 D 1.222400000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 5.743761689440D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnD2 000 1 B 1.783443855108D+00 1.260D-05 2 D 1.223883358893D-05 2.293D-08 STATE 2 (1SIGMA) (68)ZnD2 001 3 G 1.369311451076D+03 2.636D-04 4 B 1.768100352937D+00 1.339D-05 5 D 1.222444059442D-05 2.627D-08 FINAL VARIANCE 5.703090383908D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnD2 001 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 20 21 1288.41884 .00039 .00100 .4 19 20 1292.53612 -.00077 .00100 -.8 18 19 1296.62997 -.00060 .00100 -.6 17 18 1300.69929 .00007 .00100 .1 16 17 1304.74356 .00105 .00100 1.1 15 16 1308.76062 .00046 .00100 .5 14 15 1312.75244 .00058 .00100 .6 13 14 1316.71706 -.00026 .00100 -.3 12 13 1320.65570 -.00053 .00100 -.5 11 12 1324.56828 -.00002 .00100 .0 10 11 1328.45283 -.00040 .00100 -.4 9 10 1332.31063 -.00010 .00100 -.1 8 9 1336.14081 .00032 .00100 .3 7 8 1339.94217 -.00005 .00100 -.1 6 7 1343.71496 -.00067 .00100 -.7 5 6 1347.46009 -.00032 .00100 -.3 4 5 1351.17671 .00044 .00100 .4 3 4 1354.86270 -.00021 .00100 -.2 2 3 1358.51775 -.00230 .00300 -.8 1 2 1362.15111 .00373 .00300 1.2 0 1 1365.74710 .00249 .00300 .8 1 0 1372.84883 .00123 .00100 1.2 2 1 1376.35150 -.00127 .00100 -1.3 3 2 1379.82695 .00028 .00100 .3 4 3 1383.26953 .00053 .00100 .5 5 4 1386.67910 -.00038 .00100 -.4 6 5 1390.05870 .00090 .00100 .9 7 6 1393.40352 -.00016 .00100 -.2 8 7 1396.71580 -.00103 .00100 -1.0 9 8 1399.99618 -.00077 .00100 -.8 10 9 1403.24529 .00153 .00100 1.5 11 10 1406.45579 -.00117 .00100 -1.2 12 11 1409.63719 .00092 .00100 .9 13 12 1412.78039 -.00101 .00100 -1.0 14 13 1415.89221 .00017 .00100 .2 15 14 1418.96840 .00047 .00100 .5 16 15 1422.00628 -.00249 .00300 -.8 17 16 1425.01439 .00013 .00100 .1 18 17 1427.98438 .00025 .00100 .3 19 18 1430.91825 .00017 .00100 .2 20 19 1433.81314 -.00269 .00300 -.9 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S6.2 The 001-000 and 002-001 bands of (68)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnD2 000 B 1.783443600000D+00 D 1.223700000000D-05 STATE 2 (1SIGMA) (68)ZnD2 001 G 1.369311510000D+03 B 1.768098900000D+00 D 1.221900000000D-05 STATE 3 (TERM) (68)ZnD2 001, J=21 E 2.183568800000D+03 STATE 4 (TERM) (68)ZnD2 001, J=22 E 2.260865900000D+03 STATE 5 (TERM) (68)ZnD2 001, J=23 E 2.341568200000D+03 STATE 6 (TERM) (68)ZnD2 001, J=24 E 2.425764800000D+03 STATE 7 (TERM) (68)ZnD2 001, J=25 E 2.513408400000D+03 STATE 8 (TERM) (68)ZnD2 001, J=27 E 2.699003300000D+03 STATE 9 (1SIGMA) (68)ZnD2 002 G 2.728107520000D+03 B 1.752298800000D+00 D 1.217000000000D-05 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 6.712071390239D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnD2 000 1 B 1.783443615666D+00 8.099D-06 2 D 1.223670439660D-05 8.234D-09 STATE 2 (1SIGMA) (68)ZnD2 001 3 G 1.369311511518D+03 2.776D-04 4 B 1.768098927367D+00 8.875D-06 5 D 1.221929489099D-05 1.242D-08 STATE 3 (TERM) (68)ZnD2 001, J=21 6 E 2.183568821828D+03 2.326D-03 STATE 4 (TERM) (68)ZnD2 001, J=22 7 E 2.260865904141D+03 2.560D-03 STATE 5 (TERM) (68)ZnD2 001, J=23 8 E 2.341568201894D+03 2.486D-03 STATE 6 (TERM) (68)ZnD2 001, J=24 9 E 2.425764778047D+03 2.554D-03 STATE 7 (TERM) (68)ZnD2 001, J=25 10 E 2.513408416132D+03 2.618D-03 STATE 8 (TERM) (68)ZnD2 001, J=27 11 E 2.699003268144D+03 2.764D-03 STATE 9 (1SIGMA) (68)ZnD2 002 12 G 2.728107521762D+03 5.577D-04 13 B 1.752298763218D+00 9.319D-06 14 D 1.217039375894D-05 1.067D-08 FINAL VARIANCE 6.677724322865D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnD2 001 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 20 21 1288.41884 .00036 .00100 .4 19 20 1292.53612 -.00075 .00100 -.8 18 19 1296.62997 -.00056 .00100 -.6 17 18 1300.69929 .00014 .00100 .1 16 17 1304.74356 .00112 .00100 1.1 15 16 1308.76062 .00054 .00100 .5 14 15 1312.75244 .00066 .00100 .7 13 14 1316.71706 -.00018 .00100 -.2 12 13 1320.65570 -.00047 .00100 -.5 11 12 1324.56828 .00003 .00100 .0 10 11 1328.45283 -.00037 .00100 -.4 9 10 1332.31063 -.00008 .00100 -.1 8 9 1336.14081 .00033 .00100 .3 7 8 1339.94217 -.00006 .00100 -.1 6 7 1343.71496 -.00068 .00100 -.7 5 6 1347.46009 -.00035 .00100 -.3 4 5 1351.17671 .00040 .00100 .4 3 4 1354.86270 -.00026 .00100 -.3 2 3 1358.51775 -.00235 .00300 -.8 1 2 1362.15111 .00367 .00300 1.2 0 1 1365.74710 .00243 .00300 .8 1 0 1372.84883 .00117 .00100 1.2 2 1 1376.35150 -.00133 .00100 -1.3 3 2 1379.82695 .00023 .00100 .2 4 3 1383.26953 .00049 .00100 .5 5 4 1386.67910 -.00040 .00100 -.4 6 5 1390.05870 .00088 .00100 .9 7 6 1393.40352 -.00017 .00100 -.2 8 7 1396.71580 -.00102 .00100 -1.0 9 8 1399.99618 -.00075 .00100 -.8 10 9 1403.24529 .00156 .00100 1.6 11 10 1406.45579 -.00114 .00100 -1.1 12 11 1409.63719 .00096 .00100 1.0 13 12 1412.78039 -.00096 .00100 -1.0 14 13 1415.89221 .00020 .00100 .2 15 14 1418.96840 .00050 .00100 .5 16 15 1422.00628 -.00247 .00300 -.8 17 16 1425.01439 .00012 .00100 .1 18 17 1427.98438 .00020 .00100 .2 19 18 1430.91825 .00007 .00100 .1 20 19 1433.81314 -.00284 .00300 -.9 Upper State = 3 (68)ZnD2 001, J=21 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 21 22 1284.27949 .00010 .00100 .1 21 20 1436.68167 .00061 .00100 .6 Upper State = 4 (68)ZnD2 001, J=22 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 22 23 1280.13003 -.00357 .00300 -1.2 22 21 1439.52629 -.00051 .00300 -.2 Upper State = 5 (68)ZnD2 001, J=23 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 23 24 1275.90712 -.00013 .00100 -.1 23 22 1442.27790 -.00087 .00100 -.9 Upper State = 6 (68)ZnD2 001, J=24 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 24 25 1271.69690 .00046 .00100 .5 24 23 1445.03217 -.00030 .00100 -.3 Upper State = 7 (68)ZnD2 001, J=25 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 25 26 1267.46183 .00054 .00100 .5 25 24 1447.74735 -.00011 .00100 -.1 Upper State = 8 (68)ZnD2 001, J=27 Lower State = 1 (68)ZnD2 000 J J OBS OBS-CALC UNC DIV # 27 28 1258.91511 -.00014 .00100 -.1 27 26 1453.05617 .00002 .00100 .0 Upper State = 9 (68)ZnD2 002 Lower State = 2 (68)ZnD2 001 J J OBS OBS-CALC UNC DIV # 19 20 1282.47106 .00499 .00600 .8 18 19 1286.54527 -.00029 .00200 -.1 17 18 1290.59847 -.00076 .00200 -.4 16 17 1294.62705 .00030 .00200 .1 15 16 1298.63566 .00784 .00600 1.3 14 15 1302.60403 .00191 .00200 1.0 13 14 1306.54785 -.00150 .00200 -.7 12 13 1310.47055 .00136 .00200 .7 11 12 1314.35937 -.00196 .00200 -1.0 10 11 1318.22561 .00015 .00200 .1 9 10 1322.06162 .00033 .00200 .2 8 9 1325.86795 -.00055 .00200 -.3 7 8 1329.64639 -.00041 .00200 -.2 6 7 1333.39618 .00031 .00200 .2 5 6 1337.12114 .00572 .00600 1.0 4 5 1340.80412 -.00103 .00200 -.5 3 4 1344.46866 .00391 .00600 .7 2 3 1348.09513 .00119 .00200 .6 1 2 1351.69211 -.00030 .00200 -.1 0 1 1355.26249 .00263 .00200 1.3 1 0 1362.29764 -.00292 .00200 -1.5 2 1 1365.76670 -.00652 .00600 -1.1 4 3 1372.61873 -.00296 .00200 -1.5 5 4 1375.99927 .00234 .00200 1.2 6 5 1379.33345 -.00567 .00600 -.9 7 6 1382.65036 .00239 .00200 1.2 8 7 1385.92215 -.00106 .00200 -.5 9 8 1389.16288 -.00166 .00200 -.8 10 9 1392.37249 .00080 .00200 .4 11 10 1395.54417 -.00019 .00200 -.1 12 11 1398.68991 .00762 .00600 1.3 13 12 1401.78654 .00135 .00200 .7 14 13 1404.85291 .00013 .00200 .1 15 14 1407.88603 .00124 .00200 .6 16 15 1410.87862 -.00233 .00200 -1.2 17 16 1413.83707 -.00390 .00600 -.6 18 17 1416.76740 .00282 .00200 1.4 20 19 1422.49970 -.00181 .00200 -.9 Upper State = 9 (68)ZnD2 002 Lower State = 3 (68)ZnD2 001, J=21 J J OBS OBS-CALC UNC DIV # 20 21 1278.35725 -.00007 .00200 .0 22 21 1428.08874 .00292 .00200 1.5 Upper State = 9 (68)ZnD2 002 Lower State = 4 (68)ZnD2 001, J=22 J J OBS OBS-CALC UNC DIV # 21 22 1274.20497 -.00098 .00200 -.5 23 22 1430.80133 -.00084 .00200 -.4 Upper State = 9 (68)ZnD2 002 Lower State = 5 (68)ZnD2 001, J=23 J J OBS OBS-CALC UNC DIV # 22 23 1270.08557 -.00087 .00200 -.4 24 23 1433.53412 -.00312 .00200 -1.6 Upper State = 9 (68)ZnD2 002 Lower State = 6 (68)ZnD2 001, J=24 J J OBS OBS-CALC UNC DIV # 23 24 1265.90140 -.00189 .00200 -.9 25 24 1436.19748 .00253 .00200 1.3 Upper State = 9 (68)ZnD2 002 Lower State = 7 (68)ZnD2 001, J=25 J J OBS OBS-CALC UNC DIV # 24 25 1261.69736 .00034 .00200 .2 26 25 1438.81658 .00136 .00200 .7 Upper State = 9 (68)ZnD2 002 Lower State = 8 (68)ZnD2 001, J=27 J J OBS OBS-CALC UNC DIV # 26 27 1253.21990 -.00047 .00200 -.2 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S6.3 The 011-010 band of (68)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (68)ZnD2 010 B 1.781724000000D+00 D 1.239300000000D-05 Q -2.077700000000D-02 QD 5.090000000000D-07 STATE 2 (1PI) (68)ZnD2 011 G 1.362715280000D+03 B 1.766445000000D+00 D 1.236000000000D-05 Q -2.057600000000D-02 QD 5.010000000000D-07 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 7.117831583403D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1PI) (68)ZnD2 010 1 B 1.781723719095D+00 1.529D-05 2 D 1.239271774568D-05 1.992D-08 3 Q -2.077744709197D-02 3.064D-05 4 QD 5.086019391119D-07 3.985D-08 STATE 2 (1PI) (68)ZnD2 011 5 G 1.362715279756D+03 3.903D-04 6 B 1.766445238423D+00 1.577D-05 7 D 1.236039000544D-05 2.142D-08 8 Q -2.057582499626D-02 3.119D-05 9 QD 5.009173026760D-07 4.204D-08 FINAL VARIANCE 7.070983905376D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnD2 011 Lower State = 1 (68)ZnD2 010 J PAR J PAR OBS OBS-CALC UNC DIV # 23 f 24 f 1268.93045 .00153 .00200 .8 22 f 23 f 1273.12922 -.00584 .00600 -1.0 21 f 22 f 1277.31632 -.00132 .00200 -.7 20 f 21 f 1281.47506 -.00128 .00200 -.6 19 f 20 f 1285.61020 -.00064 .00200 -.3 18 f 19 f 1289.72102 .00020 .00200 .1 17 f 18 f 1293.80717 .00122 .00200 .6 16 f 17 f 1297.86811 .00219 .00200 1.1 15 f 16 f 1301.90104 .00063 .00200 .3 14 f 15 f 1305.90935 .00024 .00200 .1 13 f 14 f 1309.89128 -.00040 .00200 -.2 12 f 13 f 1313.84721 -.00062 .00200 -.3 11 f 12 f 1317.77629 -.00095 .00200 -.5 10 f 11 f 1321.67741 -.00217 .00200 -1.1 9 f 10 f 1325.55445 -.00010 .00200 -.1 8 f 9 f 1329.40336 .00152 .00200 .8 7 f 8 f 1333.22066 -.00047 .00200 -.2 6 f 7 f 1337.01224 .00012 .00200 .1 5 f 6 f 1340.77554 .00105 .00200 .5 4 f 5 f 1344.50919 .00125 .00200 .6 3 f 4 f 1348.21358 .00143 .00200 .7 2 f 3 f 1351.88124 -.00559 .00600 -.9 1 f 2 f 1355.53561 .00395 .00200 2.0 2 f 1 f 1369.80567 -.00076 .00200 -.4 3 f 2 f 1373.29437 -.00310 .00200 -1.5 4 f 3 f 1376.75877 .00192 .00200 1.0 5 f 4 f 1380.18435 .00009 .00200 .0 6 f 5 f 1383.58254 .00313 .00200 1.6 7 f 6 f 1386.94263 .00063 .00200 .3 8 f 7 f 1390.27281 .00108 .00200 .5 9 f 8 f 1393.56561 -.00269 .00200 -1.3 10 f 9 f 1396.83322 .00180 .00200 .9 11 f 10 f 1400.06141 .00061 .00200 .3 12 f 11 f 1403.25754 .00140 .00200 .7 13 f 12 f 1406.41682 -.00032 .00200 -.2 14 f 13 f 1409.54183 -.00169 .00200 -.8 15 f 14 f 1412.63788 .00290 .00200 1.5 16 f 15 f 1415.69127 .00004 .00200 .0 17 f 16 f 1418.71013 -.00186 .00200 -.9 18 f 17 f 1421.69617 -.00079 .00200 -.4 19 f 18 f 1424.64564 -.00022 .00200 -.1 20 f 19 f 1427.55765 -.00074 .00200 -.4 21 f 20 f 1430.43302 -.00126 .00200 -.6 23 f 22 f 1436.07686 .00188 .00200 .9 25 e 26 e 1261.61803 -.00171 .00200 -.9 24 e 25 e 1265.82437 -.00046 .00200 -.2 23 e 24 e 1270.01237 .00531 .00600 .9 22 e 23 e 1274.16837 .00225 .00200 1.1 21 e 22 e 1278.30376 .00207 .00200 1.0 20 e 21 e 1282.41024 -.00324 .00200 -1.6 19 e 20 e 1286.49921 -.00196 .00200 -1.0 18 e 19 e 1290.56652 .00206 .00200 1.0 17 e 18 e 1294.60461 .00156 .00200 .8 16 e 17 e 1298.61847 .00184 .00200 .9 15 e 16 e 1302.60403 -.00088 .00200 -.4 14 e 15 e 1306.56862 .00105 .00200 .5 13 e 14 e 1310.50305 -.00126 .00200 -.6 12 e 13 e 1314.41492 .00008 .00200 .0 11 e 12 e 1318.29896 .00010 .00200 .1 10 e 11 e 1322.15611 .00005 .00200 .0 9 e 10 e 1325.98474 -.00141 .00200 -.7 8 e 9 e 1329.78822 -.00061 .00200 -.3 7 e 8 e 1333.56362 -.00018 .00200 -.1 6 e 7 e 1337.30994 -.00082 .00200 -.4 5 e 6 e 1341.02856 -.00086 .00200 -.4 4 e 5 e 1344.71782 -.00167 .00200 -.8 2 e 3 e 1352.00990 -.00275 .00200 -1.4 2 e 1 e 1369.72624 .00170 .00200 .8 3 e 2 e 1373.17192 -.00336 .00200 -1.7 4 e 3 e 1376.58910 -.00569 .00600 -.9 6 e 5 e 1383.33701 -.00196 .00200 -1.0 7 e 6 e 1386.66555 .00247 .00200 1.2 8 e 7 e 1389.95683 .00202 .00200 1.0 9 e 8 e 1393.21551 .00164 .00200 .8 10 e 9 e 1396.43902 -.00097 .00200 -.5 11 e 10 e 1399.63122 -.00166 .00200 -.8 12 e 11 e 1402.79295 .00069 .00200 .3 13 e 12 e 1405.91849 .00065 .00200 .3 14 e 13 e 1409.00923 -.00010 .00200 -.1 15 e 14 e 1412.06444 -.00203 .00200 -1.0 16 e 15 e 1415.08625 -.00271 .00200 -1.4 17 e 16 e 1418.08106 .00453 .00600 .8 18 e 17 e 1421.02915 .00026 .00200 .1 19 e 18 e 1423.94556 -.00021 .00200 -.1 20 e 19 e 1426.82742 .00052 .00200 .3 21 e 20 e 1429.67399 .00201 .00200 1.0 22 e 21 e 1432.47924 -.00151 .00200 -.8 23 e 22 e 1435.25374 .00081 .00200 .4 24 e 23 e 1437.98810 -.00014 .00200 -.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S7 Line positions (in cm-1) of the 001-000 band of (67)ZnH2 and the output of the least-squares fitting program. =============================================================================== INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (67)ZnH2 000 B 3.548266000000D+00 D 4.918000000000D-05 STATE 2 (1SIGMA) (67)ZnH2 001 G 1.888194640000D+03 B 3.506737000000D+00 D 4.920000000000D-05 STATE 3 (TERM) (67)ZnH2 001, J=16 E 2.838391900000D+03 STARTING THE LSQ FIT ~~~~~~~~~~~~~~~~~~~~ INITIAL VARIANCE 5.733559686644D-01 LINEAR LSQ-FITTING OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (67)ZnH2 000 1 B 3.548265767034D+00 3.394D-05 2 D 4.917803019047D-05 9.324D-08 STATE 2 (1SIGMA) (67)ZnH2 001 3 G 1.888194642013D+03 6.727D-04 4 B 3.506737068546D+00 3.756D-05 5 D 4.919628880131D-05 1.238D-07 STATE 3 (TERM) (67)ZnH2 001, J=16 6 E 2.838391890113D+03 4.392D-03 FINAL VARIANCE 5.719938259620D-01 TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (67)ZnH2 001 Lower State = 1 (67)ZnH2 000 J J OBS OBS-CALC UNC DIV # 15 16 1765.48921 .00128 .00200 .6 14 15 1773.68894 .00020 .00200 .1 13 14 1781.82760 .00345 .00600 .6 12 13 1789.89201 -.00098 .00200 -.5 11 12 1797.89644 .00236 .00200 1.2 10 11 1805.82621 -.00003 .00200 .0 9 10 1813.68730 -.00101 .00200 -.5 8 9 1821.47971 .00061 .00200 .3 7 8 1829.19539 -.00205 .00200 -1.0 6 7 1836.84266 .00050 .00200 .3 5 6 1844.41242 .00035 .00200 .2 4 5 1851.90572 -.00027 .00200 -.1 3 4 1859.32400 .00124 .00200 .6 2 3 1866.65923 -.00196 .00200 -1.0 2 1 1902.13858 .00162 .00200 .8 3 2 1908.97825 -.00233 .00200 -1.2 4 3 1915.73658 -.00102 .00200 -.5 5 4 1922.40914 .00231 .00200 1.2 6 5 1928.98704 -.00006 .00200 .0 7 6 1935.47933 .00210 .00200 1.1 8 7 1941.87579 -.00023 .00200 -.1 9 8 1948.18285 .00056 .00200 .3 10 9 1954.39469 -.00018 .00200 -.1 11 10 1960.51149 -.00107 .00200 -.5 12 11 1966.53336 -.00082 .00200 -.4 13 12 1972.46275 .00420 .00600 .7 14 13 1978.28248 -.00199 .00200 -1.0 Upper State = 3 (67)ZnH2 001, J=16 Lower State = 1 (67)ZnH2 000 J J OBS OBS-CALC UNC DIV # 16 17 1757.22587 -.00153 .00200 -.8 16 15 1989.64229 .00153 .00200 .8 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S8 Effective spectroscopic constants (in cm-1) for the Sigma, Pi, and Delta vibrational states of (66)ZnH2, (66)ZnD2, (68)ZnH2, (68)ZnD2, and (67)ZnH2. =============================================================================== ------------------------------------------------------------------------------- S8.1 Effective constants (in cm-1) for (66)ZnH2; see the footnotes of Table 1 in the text. ------------------------------------------------------------------------------- (66)ZnH2, 000 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 0.0000(fixed) B 3.5482232(90) D / 10^{-5} 4.9231(25) H / 10^{-10} 4.37(22) (66)ZnH2, 001 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1888.59587(24) B 3.5066355(89) D / 10^{-5} 4.9008(25) (66)ZnH2, 002 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 3771.26231(35) B 3.4576360(69) D / 10^{-5} 4.7239(11) (66)ZnH2, 200 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 3712.37191(57) B 3.451495(15) D / 10^{-5} 5.0260(57) (66)ZnH2, 003 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 5603.16104(62) B 3.4196843(96) D / 10^{-5} 4.8417(20) (66)ZnH2, 01(1)0 (Pi_u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 nu_2 B 3.542870(11) D / 10^{-5} 4.9823(19) Q / 10^{-2} -5.9465(22) QD/ 10^{-6} 2.825(39) (66)ZnH2, 01(1)1 (Pi_g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1876.15119(25) + nu_2 B 3.501604(12) D / 10^{-5} 4.9779(24) Q / 10^{-2} -5.8497(23) QD/ 10^{-6} 2.640(45) (66)ZnH2, 100 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 nu_1 B 3.496339(48) D / 10^{-5} 4.899(13) (66)ZnH2, 101 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1826.83307(82) + nu_1 B 3.454325(51) D / 10^{-5} 4.941(14) (66)ZnH2, 02(2)0 (Delta_g) ~~~~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 X (approx. = 2*nu_2) B 3.537689(27) D / 10^{-5} 5.0787(54) (66)ZnH2, 02(2)0 (Delta_u) ~~~~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1863.75963(84) + X B 3.496719(28) D / 10^{-5} 5.0686(57) ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S8.2 Effective constants (in cm-1) for (66)ZnD2; see the footnotes of Table 2 in the text. ------------------------------------------------------------------------------- (66)ZnD2, 000 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 0.0000(fixed) B 1.7834268(77) D / 10^{-5} 1.2276(13) H / 10^{-10} 0.454(70) (66)ZnD2, 001 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1370.43744(31) B 1.7680319(70) D / 10^{-5} 1.2209(10) (66)ZnD2, 002 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 2730.14651(39) B 1.7522234(61) D / 10^{-5} 1.21534(61) (66)ZnD2, 003 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 4073.56984(63) B 1.7367913(76) D / 10^{-5} 1.21548(97) (66)ZnD2, 01(1)0 (Pi_u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 nu_2 B 1.7817418(78) D / 10^{-5} 1.2411(9) Q / 10^{-2} -2.0764(16) QD/ 10^{-6} 0.493(18) (66)ZnD2, 01(1)1 (Pi_g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1363.81977(22) + nu_2 B 1.7664250(82) D / 10^{-5} 1.2381(10) Q / 10^{-2} -2.0558(16) QD/ 10^{-6} 0.476(20) (66)ZnD2, 01(1)2 (Pi_u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 2717.26479(52) + nu_2 B 1.7506271(90) D / 10^{-5} 1.2355(12) Q / 10^{-2} -2.0362(17) QD/ 10^{-6} 0.441(22) (66)ZnD2, 100 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 nu_1 B 1.765154(36) D / 10^{-5} 1.2284(71) (66)ZnD2, 101 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1339.13278(74) + nu_1 B 1.749652(38) D / 10^{-5} 1.2318(78) (66)ZnD2, 02(2)0 (Delta_g) ~~~~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 X (approx. = 2*nu_2) B 1.779766(24) D / 10^{-5} 1.1844(29) (66)ZnD2, 02(2)0 (Delta_u) ~~~~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1357.22532(68) + X B 1.764510(25) D / 10^{-5} 1.1697(30) ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S8.3 Effective constants (in cm-1) for (68)ZnH2; see the footnotes of Table 1 in the text. ------------------------------------------------------------------------------- (68)ZnH2, 000 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 0.0000(fixed) B 3.548245(12) D / 10^{-5} 4.9258(40) H / 10^{-10} 4.30(41) (68)ZnH2, 001 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1887.80673(30) B 3.506719(11) D / 10^{-5} 4.9056(31) (68)ZnH2, 002 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 3770.30997(42) B 3.457484(10) D / 10^{-5} 4.7239(19) (68)ZnH2, 200 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 3711.78735(75) B 3.451824(19) D / 10^{-5} 5.0484(72) (68)ZnH2, 003 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 5601.16298(70) B 3.419820(12) D / 10^{-5} 4.8515(27) (68)ZnH2, 01(1)0 (Pi_u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 nu_2 B 3.542865(19) D / 10^{-5} 4.9837(33) Q / 10^{-2} -5.9563(38) QD/ 10^{-6} 2.946(65) (68)ZnH2, 01(1)1 (Pi_g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1875.38267(44) + nu_2 B 3.501657(20) D / 10^{-5} 4.9794(39) Q / 10^{-2} -5.8600(39) QD/ 10^{-6} 2.799(74) (68)ZnH2, 100 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 nu_1 B 3.496378(41) D / 10^{-5} 4.896(11) (68)ZnH2, 101 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1826.05843(64) + nu_1 B 3.454381(43) D / 10^{-5} 4.906(12) ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S8.4 Effective constants (in cm-1) for (68)ZnD2; see the footnotes of Table 2 in the text. ------------------------------------------------------------------------------- (68)ZnD2, 000 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 0.0000(fixed) B 1.7834436(81) D / 10^{-5} 1.2237(8) (68)ZnD2, 001 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1369.31151(28) B 1.7680989(89) D / 10^{-5} 1.2219(12) (68)ZnD2, 002 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 2728.10752(56) B 1.7522988(93) D / 10^{-5} 1.2170(11) (68)ZnD2, 01(1)0 (Pi_u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 nu_2 B 1.781724(15) D / 10^{-5} 1.2393(20) Q / 10^{-2} -2.0777(31) QD/ 10^{-6} 0.509(40) (68)ZnD2, 01(1)1 (Pi_g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1362.71528(39) + nu_2 B 1.766445(16) D / 10^{-5} 1.2360(21) Q / 10^{-2} -2.0576(31) QD/ 10^{-6} 0.501(42) ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S8.5 Effective constants (in cm-1) for (67)ZnH2; see the footnotes of Table 1 in the text. ------------------------------------------------------------------------------- (67)ZnH2, 000 (Sigma+g) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 0.0000(fixed) B 3.548266(34) D / 10^{-5} 4.918(9) (67)ZnH2, 001 (Sigma+u) ~~~~~~~~~~~~~~~~~~~~~~~ G[v]-G_000 1888.19464(67) B 3.506737(38) D / 10^{-5} 4.920(12) ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S9 Perturbation analysis of the 001 (Sigma+u) state, interacting with the 03(3)0 (Phi_u) state. Line positions of the 001-000, 002-001 and 200-001 bands and the outputs of the least-squares fitting program are listed for (64)ZnH2, (64)ZnD2, (66)ZnH2, (66)ZnD2, (68)ZnH2, and (68)ZnD2. =============================================================================== ------------------------------------------------------------------------------- S9.1 Lines positions and unperturbed constants of (64)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 000 B 3.548214300000D+00 D 4.922500000000D-05 H 4.270000000000D-10 STATE 2 (1SIGPHI) (64)ZnH2 001 G-001 1.889432600000D+03 B-001 3.506592000000D+00 D-001 4.925200000000D-05 H-001 4.460000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535440000000D+00 D-03(1)0 5.249000000000D-05 G-03(3)0 1.898119600000D+03 B-03(3)0 3.532770000000D+00 D-03(3)0 5.217000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.980000000000D-06 K03 4.214000000000D-05 STATE 3 (1SIGMA) (64)ZnH2 002 G 3.772292980000D+03 B 3.457809100000D+00 D 4.729300000000D-05 STATE 4 (1SIGMA) (64)ZnH2 200 G 3.712969420000D+03 B 3.451241000000D+00 D 5.035300000000D-05 INITIAL VARIANCE 3.635653044533D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 6 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnH2 000 B 3.548214300000D+00 D 4.922500000000D-05 H 4.270000000000D-10 STATE 2 (1SIGPHI) (64)ZnH2 001 1 G-001 1.889432628397D+03 1.380D-04 2 B-001 3.506592008568D+00 2.281D-06 3 D-001 4.925212238056D-05 8.666D-09 4 H-001 4.464991157206D-10 8.768D-12 g22 1.645200000000D+00 B-03(1)0 3.535440000000D+00 D-03(1)0 5.249000000000D-05 5 G-03(3)0 1.898119554526D+03 8.530D-03 B-03(3)0 3.532770000000D+00 D-03(3)0 5.217000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.980000000000D-06 6 K03 4.214050470111D-05 1.616D-07 STATE 3 (1SIGMA) (64)ZnH2 002 G 3.772292980000D+03 B 3.457809100000D+00 D 4.729300000000D-05 STATE 4 (1SIGMA) (64)ZnH2 200 G 3.712969420000D+03 B 3.451241000000D+00 D 5.035300000000D-05 FINAL VARIANCE 3.622107550650D-01 Note: PAR=e, F=1 corresponds to 001 (Sigma+u) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnH2 001 Lower State = 1 (64)ZnH2 000 J PAR F J OBS OBS-CALC UNC DIV # 28 e 1 29 1654.56308 .00289 .00300 1.0 27 e 1 28 1663.51764 -.00073 .00300 -.2 26 e 1 27 1672.42348 -.00161 .00300 -.5 25 e 1 26 1681.27673 -.00254 .00300 -.8 24 e 1 25 1690.07949 -.00030 .00100 -.3 23 e 1 24 1698.82501 -.00052 .00100 -.5 22 e 1 23 1707.51462 -.00068 .00100 -.7 21 e 1 22 1716.14844 .00061 .00100 .6 20 e 1 21 1724.72153 -.00001 .00100 .0 19 e 1 20 1733.23454 .00089 .00100 .9 18 e 1 19 1741.66954 -.00010 .00100 -.1 17 e 1 18 1750.13401 -.00004 .00100 .0 16 e 1 17 1758.44202 .00016 .00100 .2 15 e 1 16 1766.70603 -.00016 .00100 -.2 14 e 1 15 1774.90864 -.00006 .00100 -.1 13 e 1 14 1783.04444 -.00191 .00300 -.6 12 e 1 13 1791.11742 -.00006 .00100 -.1 11 e 1 12 1799.12042 -.00034 .00100 -.3 10 e 1 11 1807.05472 -.00022 .00100 -.2 9 e 1 10 1814.91868 -.00016 .00100 -.2 8 e 1 9 1822.71118 -.00007 .00100 -.1 7 e 1 8 1830.43081 -.00020 .00100 -.2 6 e 1 7 1838.07677 -.00017 .00100 -.2 5 e 1 6 1845.64802 .00014 .00100 .1 4 e 1 5 1853.14256 -.00007 .00100 -.1 3 e 1 4 1860.55978 -.00026 .00100 -.3 2 e 1 3 1867.89855 -.00037 .00100 -.4 1 e 1 2 1875.15808 -.00002 .00100 .0 0 e 1 1 1882.33625 -.00015 .00100 -.1 1 e 1 0 1896.44520 -.00042 .00100 -.4 2 e 1 1 1903.37438 .00020 .00100 .2 3 e 1 2 1910.21740 .00027 .00100 .3 4 e 1 3 1916.97347 .00018 .00100 .2 5 e 1 4 1923.64187 .00039 .00100 .4 6 e 1 5 1930.22094 .00043 .00100 .4 7 e 1 6 1936.70948 .00026 .00100 .3 8 e 1 7 1943.10679 .00037 .00100 .4 9 e 1 8 1949.41110 .00015 .00100 .2 10 e 1 9 1955.62205 .00041 .00100 .4 11 e 1 10 1961.73788 .00053 .00100 .5 12 e 1 11 1967.75711 .00015 .00100 .2 13 e 1 12 1973.67924 -.00013 .00100 -.1 14 e 1 13 1979.50364 .00001 .00100 .0 15 e 1 14 1985.22875 -.00033 .00100 -.3 16 e 1 15 1990.85635 -.00012 .00100 -.1 17 e 1 16 1996.40167 -.00018 .00100 -.2 18 e 1 17 2001.74938 -.00045 .00100 -.5 19 e 1 18 2007.08256 -.00063 .00100 -.6 20 e 1 19 2012.29469 -.00041 .00100 -.4 21 e 1 20 2017.39873 .00087 .00100 .9 22 e 1 21 2022.39226 .00023 .00100 .2 23 e 1 22 2027.27680 -.00015 .00100 -.2 24 e 1 23 2032.05187 .00014 .00100 .1 25 e 1 24 2036.71709 .00175 .00300 .6 26 e 1 25 2041.26863 .00189 .00300 .6 27 e 1 26 2045.70356 -.00134 .00300 -.4 28 e 1 27 2050.03156 .00280 .00300 .9 Upper State = 3 (64)ZnH2 002 Lower State = 2 (64)ZnH2 001 J J PAR F OBS OBS-CALC UNC DIV # 23 24 e 1 1690.85571 .00126 .00100 1.3 21 22 e 1 1708.50183 -.00219 .00300 -.7 20 21 e 1 1717.23432 .00022 .00100 .2 19 20 e 1 1725.89810 -.00135 .00100 -1.4 18 19 e 1 1734.50041 .00030 .00100 .3 15 16 e 1 1759.84390 -.00075 .00100 -.7 14 15 e 1 1768.16067 .00061 .00100 .6 13 14 e 1 1776.39735 .00032 .00100 .3 12 13 e 1 1784.55668 .00089 .00100 .9 11 12 e 1 1792.63550 .00028 .00100 .3 10 11 e 1 1800.63403 .00017 .00100 .2 9 10 e 1 1808.55058 .00037 .00100 .4 8 9 e 1 1816.38238 -.00033 .00100 -.3 7 8 e 1 1824.12991 .00006 .00100 .1 6 7 e 1 1831.79003 -.00009 .00100 -.1 5 6 e 1 1839.36174 -.00030 .00100 -.3 4 5 e 1 1846.84303 -.00114 .00100 -1.1 3 4 e 1 1854.23462 -.00049 .00100 -.5 1 2 e 1 1868.73723 -.00077 .00100 -.8 0 1 e 1 1875.84414 -.00322 .00300 -1.1 1 0 e 1 1889.77769 .00191 .00300 .6 2 1 e 1 1896.59290 .00038 .00100 .4 3 2 e 1 1903.30919 -.00028 .00100 -.3 4 3 e 1 1909.92733 .00173 .00300 .6 5 4 e 1 1916.44040 .00048 .00100 .5 6 5 e 1 1922.85128 -.00018 .00100 -.2 7 6 e 1 1929.16023 .00090 .00100 .9 8 7 e 1 1935.36325 .00060 .00100 .6 9 8 e 1 1941.46156 .00096 .00100 1.0 10 9 e 1 1947.45142 -.00096 .00100 -1.0 11 10 e 1 1953.33790 .00067 .00100 .7 12 11 e 1 1959.11518 .00077 .00100 .8 13 12 e 1 1964.78373 .00056 .00100 .6 14 13 e 1 1970.34222 -.00057 .00100 -.6 15 14 e 1 1975.79233 -.00008 .00100 -.1 16 15 e 1 1981.12968 -.00124 .00300 -.4 17 16 e 1 1986.35439 -.00141 .00100 -1.4 19 18 e 1 1996.52441 -.00051 .00100 -.5 20 19 e 1 2001.39869 .00038 .00100 .4 21 20 e 1 2006.17316 -.00134 .00100 -1.3 22 21 e 1 2010.84262 .00316 .00300 1.1 23 22 e 1 2015.39114 .00026 .00100 .3 Upper State = 4 (64)ZnH2 200 Lower State = 2 (64)ZnH2 001 J J PAR F OBS OBS-CALC UNC DIV # 15 16 e 1 1698.76801 -.00048 .00200 -.2 14 15 e 1 1707.32096 -.00129 .00200 -.6 13 14 e 1 1715.77583 -.00088 .00200 -.4 12 13 e 1 1724.13331 .00017 .00200 .1 11 12 e 1 1732.39090 -.00045 .00200 -.2 10 11 e 1 1740.55060 -.00019 .00200 -.1 9 10 e 1 1748.61089 .00016 .00200 .1 8 9 e 1 1756.57312 .00273 .00200 1.4 7 8 e 1 1764.42922 .00034 .00200 .2 6 7 e 1 1772.18451 -.00079 .00200 -.4 5 6 e 1 1779.84019 .00151 .00200 .8 4 5 e 1 1787.38719 -.00083 .00200 -.4 3 4 e 1 1794.83124 -.00105 .00200 -.5 2 3 e 1 1802.17038 -.00003 .00200 .0 1 2 e 1 1809.40329 .00200 .00200 1.0 0 1 e 1 1816.52069 -.00311 .00200 -1.6 1 0 e 1 1830.44563 .00656 .00600 1.1 3 2 e 1 1843.90774 .00109 .00200 .5 4 3 e 1 1850.46667 -.00279 .00200 -1.4 5 4 e 1 1856.91804 .00148 .00200 .7 6 5 e 1 1863.24758 .00094 .00200 .5 7 6 e 1 1869.45856 .00020 .00200 .1 8 7 e 1 1875.54988 -.00044 .00200 -.2 9 8 e 1 1881.52081 -.00031 .00200 -.2 10 9 e 1 1887.36809 -.00121 .00200 -.6 11 10 e 1 1893.09295 -.00041 .00200 -.2 12 11 e 1 1898.69340 .00165 .00200 .8 13 12 e 1 1904.16209 -.00077 .00200 -.4 14 13 e 1 1909.50673 .00175 .00200 .9 15 14 e 1 1914.71601 -.00024 .00200 -.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S9.2 Lines positions and unperturbed constants of (64)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 000 B 1.783423900000D+00 D 1.227100000000D-05 H 4.520000000000D-11 STATE 2 (1SIGPHI) (64)ZnD2 001 G-001 1.371631000000D+03 B-001 1.767999000000D+00 D-001 1.225700000000D-05 H-001 4.530000000000D-11 g22 9.075000000000D-01 B-03(1)0 1.779170000000D+00 D-03(1)0 1.280000000000D-05 G-03(3)0 1.374722600000D+03 B-03(3)0 1.778750000000D+00 D-03(3)0 1.302000000000D-05 Q-030 -2.079000000000D-02 QD-030 4.010000000000D-07 K03 7.940000000000D-06 STATE 3 (1SIGMA) (64)ZnD2 002 G 2.732322430000D+03 B 1.752175000000D+00 D 1.215090000000D-05 INITIAL VARIANCE 6.047752493451D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 6 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (64)ZnD2 000 B 1.783423900000D+00 D 1.227100000000D-05 H 4.520000000000D-11 STATE 2 (1SIGPHI) (64)ZnD2 001 1 G-001 1.371631004666D+03 1.607D-04 2 B-001 1.767999237555D+00 1.631D-06 3 D-001 1.225662624675D-05 3.812D-09 4 H-001 4.526557655270D-11 2.267D-12 g22 9.075000000000D-01 B-03(1)0 1.779170000000D+00 D-03(1)0 1.280000000000D-05 5 G-03(3)0 1.374722579414D+03 6.314D-03 B-03(3)0 1.778750000000D+00 D-03(3)0 1.302000000000D-05 Q-030 -2.079000000000D-02 QD-030 4.010000000000D-07 6 K03 7.939979778468D-06 1.605D-07 STATE 3 (1SIGMA) (64)ZnD2 002 G 2.732322430000D+03 B 1.752175000000D+00 D 1.215090000000D-05 FINAL VARIANCE 5.430355741930D-01 Note: PAR=e, F=1 corresponds to 001 (Sigma+u) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnD2 001 Lower State = 1 (64)ZnD2 000 J PAR F J OBS OBS-CALC UNC DIV # 35 e 1 36 1226.08147 .00024 .00300 .1 34 e 1 35 1230.54163 -.00059 .00100 -.6 33 e 1 34 1234.98220 -.00041 .00100 -.4 32 e 1 33 1239.40222 .00011 .00100 .1 31 e 1 32 1243.80141 .00098 .00100 1.0 30 e 1 31 1248.17745 .00016 .00100 .2 29 e 1 30 1252.53209 -.00028 .00100 -.3 28 e 1 29 1256.86663 .00123 .00300 .4 27 e 1 28 1261.17609 .00004 .00100 .0 26 e 1 27 1265.46348 -.00051 .00100 -.5 25 e 1 26 1269.72894 .00011 .00100 .1 24 e 1 25 1273.96936 -.00059 .00100 -.6 23 e 1 24 1278.18532 .00002 .00100 .0 22 e 1 23 1282.42258 .00022 .00100 .2 21 e 1 22 1286.56246 .00017 .00100 .2 20 e 1 21 1290.70639 -.00002 .00100 .0 19 e 1 20 1294.82745 .00008 .00100 .1 18 e 1 19 1298.92392 .00011 .00100 .1 17 e 1 18 1302.99548 .00031 .00100 .3 16 e 1 17 1307.04096 -.00012 .00100 -.1 15 e 1 16 1311.06123 .00001 .00100 .0 14 e 1 15 1315.05480 -.00046 .00100 -.5 13 e 1 14 1319.02286 -.00004 .00100 .0 12 e 1 13 1322.96379 -.00005 .00100 -.1 11 e 1 12 1326.87769 -.00010 .00100 -.1 10 e 1 11 1330.76452 .00009 .00100 .1 9 e 1 10 1334.62329 -.00019 .00100 -.2 8 e 1 9 1338.45457 -.00007 .00100 -.1 7 e 1 8 1342.25758 -.00003 .00100 .0 6 e 1 7 1346.03125 -.00084 .00100 -.8 5 e 1 6 1349.77779 .00000 .00100 .0 4 e 1 5 1353.49364 -.00077 .00100 -.8 3 e 1 4 1357.18136 -.00030 .00100 -.3 2 e 1 3 1360.83868 -.00056 .00100 -.6 1 e 1 2 1364.46760 .00075 .00100 .7 0 e 1 1 1368.06145 -.00276 .00300 -.9 1 e 1 0 1375.16781 .00086 .00100 .9 2 e 1 1 1378.67226 .00050 .00100 .5 3 e 1 2 1382.14569 .00056 .00100 .6 4 e 1 3 1385.58627 -.00050 .00100 -.5 5 e 1 4 1388.99645 .00007 .00100 .1 6 e 1 5 1392.37249 -.00119 .00100 -1.2 7 e 1 6 1395.71893 .00056 .00100 .6 8 e 1 7 1399.03053 .00036 .00100 .4 9 e 1 8 1402.30946 .00069 .00100 .7 10 e 1 9 1405.55402 .00013 .00100 .1 11 e 1 10 1408.76543 .00018 .00100 .2 12 e 1 11 1411.94020 -.00235 .00300 -.8 13 e 1 12 1415.08625 .00073 .00100 .7 14 e 1 13 1418.19345 -.00040 .00100 -.4 15 e 1 14 1421.26753 .00025 .00100 .2 16 e 1 15 1424.30565 .00012 .00100 .1 17 e 1 16 1427.30862 .00029 .00100 .3 18 e 1 17 1430.27567 .00024 .00100 .2 19 e 1 18 1433.21153 .00489 .00300 1.6 20 e 1 19 1436.10220 .00030 .00100 .3 21 e 1 20 1438.96185 -.00019 .00100 -.2 22 e 1 21 1441.81325 -.00055 .00100 -.6 23 e 1 22 1444.55475 -.00056 .00100 -.6 24 e 1 23 1447.30458 -.00025 .00100 -.2 25 e 1 24 1450.01373 -.00057 .00100 -.6 26 e 1 25 1452.68581 .00059 .00100 .6 27 e 1 26 1455.31722 -.00041 .00100 -.4 28 e 1 27 1457.90927 -.00209 .00300 -.7 29 e 1 28 1460.46632 .00015 .00100 .1 30 e 1 29 1462.98058 -.00125 .00100 -1.3 31 e 1 30 1465.45975 .00168 .00100 1.7 32 e 1 31 1467.89512 .00050 .00100 .5 33 e 1 32 1470.29047 -.00076 .00100 -.8 34 e 1 33 1472.64807 .00045 .00100 .5 35 e 1 34 1474.96653 .00300 .00300 1.0 Upper State = 3 (64)ZnD2 002 Lower State = 2 (64)ZnD2 001 J J PAR F OBS OBS-CALC UNC DIV # 28 29 e 1 1246.53839 .00125 .00100 1.3 27 28 e 1 1250.83685 .00083 .00100 .8 26 27 e 1 1255.11158 -.00004 .00100 .0 25 26 e 1 1259.36714 .00338 .00300 1.1 24 25 e 1 1263.59231 .00005 .00100 .0 23 24 e 1 1267.79437 -.00283 .00300 -.9 22 23 e 1 1271.97917 -.00090 .00100 -.9 21 22 e 1 1276.09567 .00286 .00300 1.0 20 21 e 1 1280.25274 -.00095 .00100 -.9 19 20 e 1 1284.36165 .00084 .00100 .8 18 19 e 1 1288.44023 -.00068 .00100 -.7 17 18 e 1 1292.49560 .00082 .00100 .8 16 17 e 1 1296.52298 .00061 .00100 .6 15 16 e 1 1300.52681 .00335 .00300 1.1 14 15 e 1 1304.49765 -.00011 .00100 -.1 13 14 e 1 1308.44570 .00072 .00100 .7 12 13 e 1 1312.36467 -.00017 .00100 -.2 11 12 e 1 1316.25800 .00099 .00100 1.0 10 11 e 1 1320.12073 -.00046 .00100 -.5 9 10 e 1 1323.95970 .00263 .00300 .9 8 9 e 1 1327.76438 .00003 .00100 .0 7 8 e 1 1331.54180 -.00089 .00100 -.9 6 7 e 1 1335.29111 -.00070 .00100 -.7 5 6 e 1 1339.01213 .00074 .00100 .7 4 5 e 1 1342.70027 -.00085 .00100 -.8 3 4 e 1 1346.36265 .00196 .00300 .7 2 3 e 1 1349.98873 -.00108 .00100 -1.1 1 2 e 1 1353.58925 .00108 .00100 1.1 2 1 e 1 1367.67039 .00230 .00300 .8 3 2 e 1 1371.10859 .00037 .00100 .4 4 3 e 1 1374.51452 -.00132 .00100 -1.3 5 4 e 1 1377.88766 -.00300 .00300 -1.0 6 5 e 1 1381.23206 -.00033 .00100 -.3 7 6 e 1 1384.53942 -.00135 .00100 -1.3 8 7 e 1 1387.81656 .00105 .00100 1.1 9 8 e 1 1391.05689 .00056 .00100 .6 10 9 e 1 1394.26265 -.00031 .00100 -.3 11 10 e 1 1397.43707 .00194 .00300 .6 12 11 e 1 1400.57278 .00022 .00100 .2 13 12 e 1 1403.67653 .00154 .00100 1.5 14 13 e 1 1406.74312 .00098 .00100 1.0 15 14 e 1 1409.77474 .00101 .00100 1.0 16 15 e 1 1412.77014 .00065 .00100 .7 17 16 e 1 1415.72876 -.00038 .00100 -.4 18 17 e 1 1418.65110 -.00128 .00100 -1.3 19 18 e 1 1421.53646 -.00244 .00300 -.8 20 19 e 1 1424.38591 -.00245 .00300 -.8 21 20 e 1 1427.20250 .00229 .00300 .8 22 21 e 1 1429.97169 -.00140 .00100 -1.4 23 22 e 1 1432.67493 -.00474 .00300 -1.6 24 23 e 1 1435.41973 -.00153 .00100 -1.5 26 25 e 1 1440.70079 .00037 .00100 .4 27 26 e 1 1443.28285 -.00053 .00100 -.5 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S9.3 Lines positions and unperturbed constants of (66)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 000 B 3.548223200000D+00 D 4.923100000000D-05 H 4.370000000000D-10 STATE 2 (1SIGPHI) (66)ZnH2 001 G-001 1.888595400000D+03 B-001 3.506661000000D+00 D-001 4.925500000000D-05 H-001 4.450000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535330000000D+00 D-03(1)0 5.240000000000D-05 G-03(3)0 1.897293800000D+03 B-03(3)0 3.532660000000D+00 D-03(3)0 5.208000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.880000000000D-06 K03 4.196000000000D-05 STATE 3 (1SIGMA) (66)ZnH2 002 G 3.771262310000D+03 B 3.457636000000D+00 D 4.723900000000D-05 STATE 4 (1SIGMA) (66)ZnH2 200 G 3.712371910000D+03 B 3.451495000000D+00 D 5.026000000000D-05 INITIAL VARIANCE 4.930042495359D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 6 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnH2 000 B 3.548223200000D+00 D 4.923100000000D-05 H 4.370000000000D-10 STATE 2 (1SIGPHI) (66)ZnH2 001 1 G-001 1.888595432288D+03 1.648D-04 2 B-001 3.506661162657D+00 2.822D-06 3 D-001 4.925464355711D-05 1.099D-08 4 H-001 4.451972502181D-10 1.125D-11 g22 1.645200000000D+00 B-03(1)0 3.535330000000D+00 D-03(1)0 5.240000000000D-05 5 G-03(3)0 1.897293805235D+03 8.638D-03 B-03(3)0 3.532660000000D+00 D-03(3)0 5.208000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.880000000000D-06 6 K03 4.195514471891D-05 1.630D-07 STATE 3 (1SIGMA) (66)ZnH2 002 G 3.771262310000D+03 B 3.457636000000D+00 D 4.723900000000D-05 STATE 4 (1SIGMA) (66)ZnH2 200 G 3.712371910000D+03 B 3.451495000000D+00 D 5.026000000000D-05 FINAL VARIANCE 4.800778471326D-01 Note: PAR=e, F=1 corresponds to 001 (Sigma+u) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnH2 001 Lower State = 1 (66)ZnH2 000 J PAR F J OBS OBS-CALC UNC DIV # 26 e 1 27 1671.62681 -.00040 .00100 -.4 24 e 1 25 1689.27684 -.00012 .00100 -.1 23 e 1 24 1698.02039 .00016 .00100 .2 22 e 1 23 1706.70795 .00040 .00100 .4 21 e 1 22 1715.33881 .00113 .00100 1.1 20 e 1 21 1723.90899 -.00004 .00100 .0 19 e 1 20 1732.41763 -.00116 .00100 -1.2 18 e 1 19 1740.85111 -.00060 .00100 -.6 17 e 1 18 1749.31402 .00033 .00100 .3 16 e 1 17 1757.62082 .00015 .00100 .1 15 e 1 16 1765.88339 .00018 .00100 .2 14 e 1 15 1774.08387 -.00009 .00100 -.1 13 e 1 14 1782.21976 -.00018 .00100 -.2 12 e 1 13 1790.28933 -.00019 .00100 -.2 11 e 1 12 1798.29122 -.00014 .00100 -.1 10 e 1 11 1806.22431 .00008 .00100 .1 9 e 1 10 1814.08701 .00009 .00100 .1 8 e 1 9 1821.87818 -.00008 .00100 -.1 7 e 1 8 1829.59681 -.00026 .00100 -.3 6 e 1 7 1837.24209 -.00008 .00100 -.1 5 e 1 6 1844.81226 -.00013 .00100 -.1 4 e 1 5 1852.30641 -.00015 .00100 -.1 3 e 1 4 1859.72314 -.00036 .00100 -.4 2 e 1 3 1867.06209 .00005 .00100 .1 1 e 1 2 1874.32122 .00023 .00100 .2 0 e 1 1 1881.49880 -.00038 .00100 -.4 1 e 1 0 1895.60754 -.00102 .00100 -1.0 2 e 1 1 1902.53778 .00040 .00100 .4 3 e 1 2 1909.38135 .00064 .00100 .6 4 e 1 3 1916.13745 .00008 .00100 .1 5 e 1 4 1922.80619 .00001 .00100 .0 6 e 1 5 1929.38654 .00059 .00100 .6 7 e 1 6 1935.87576 .00024 .00100 .2 8 e 1 7 1942.27394 .00023 .00100 .2 9 e 1 8 1948.57958 .00024 .00100 .2 10 e 1 9 1954.79176 .00050 .00100 .5 11 e 1 10 1960.90853 .00021 .00100 .2 12 e 1 11 1966.92952 .00014 .00100 .1 13 e 1 12 1972.85310 -.00028 .00100 -.3 14 e 1 13 1978.67949 .00016 .00100 .2 15 e 1 14 1984.40652 -.00005 .00100 -.1 16 e 1 15 1990.03557 -.00022 .00100 -.2 17 e 1 16 1995.58177 -.00028 .00100 -.3 18 e 1 17 2000.93191 -.00061 .00100 -.6 19 e 1 18 2006.27007 .00107 .00100 1.1 20 e 1 19 2011.48259 -.00075 .00100 -.7 21 e 1 20 2016.58925 .00070 .00100 .7 22 e 1 21 2021.58530 .00007 .00100 .1 23 e 1 22 2026.47295 .00022 .00100 .2 24 e 1 23 2031.24883 -.00130 .00100 -1.3 26 e 1 25 2040.47171 .00122 .00100 1.2 Upper State = 3 (66)ZnH2 002 Lower State = 2 (66)ZnH2 001 J J PAR F OBS OBS-CALC UNC DIV # 21 22 e 1 1708.20991 .00203 .00100 2.0 * 19 20 e 1 1725.61810 -.00140 .00100 -1.4 18 19 e 1 1734.22765 -.00035 .00100 -.3 17 18 e 1 1742.78355 -.00055 .00100 -.6 16 17 e 1 1751.17895 -.00017 .00100 -.2 15 16 e 1 1759.59487 .00058 .00100 .6 14 15 e 1 1767.92132 .00509 .00300 1.7 13 14 e 1 1776.15907 -.00039 .00100 -.4 12 13 e 1 1784.32409 -.00006 .00100 -.1 11 12 e 1 1792.40984 .00072 .00100 .7 10 11 e 1 1800.41470 .00178 .00300 .6 9 10 e 1 1808.33414 .00012 .00100 .1 8 9 e 1 1816.17106 .00021 .00100 .2 7 8 e 1 1823.92182 -.00007 .00100 -.1 6 7 e 1 1831.58568 .00007 .00100 .1 5 6 e 1 1839.15977 -.00075 .00100 -.8 4 5 e 1 1846.64548 .00030 .00100 .3 3 4 e 1 1854.03759 -.00059 .00100 -.6 2 3 e 1 1861.33459 -.00356 .00300 -1.2 1 2 e 1 1868.54327 -.00050 .00100 -.5 2 1 e 1 1896.39561 -.00226 .00300 -.8 3 2 e 1 1903.11367 .00016 .00100 .2 4 3 e 1 1909.73041 .00255 .00300 .8 5 4 e 1 1916.24032 .00040 .00100 .4 6 5 e 1 1922.64888 .00014 .00100 .1 7 6 e 1 1928.95404 .00061 .00100 .6 8 7 e 1 1935.15307 -.00006 .00100 -.1 9 8 e 1 1941.24701 -.00001 .00100 .0 10 9 e 1 1947.23545 .00113 .00100 1.1 11 10 e 1 1953.11437 .00010 .00100 .1 12 11 e 1 1958.88820 .00204 .00300 .7 13 12 e 1 1964.54863 -.00064 .00100 -.6 14 13 e 1 1970.10370 .00084 .00100 .8 15 14 e 1 1975.54571 -.00041 .00100 -.4 16 15 e 1 1980.87386 -.00411 .00300 -1.4 17 16 e 1 1986.09563 -.00033 .00100 -.3 19 18 e 1 1996.25081 -.00032 .00100 -.3 20 19 e 1 2001.11338 -.00253 .00300 -.8 21 20 e 1 2005.88365 -.00043 .00100 -.4 22 21 e 1 2010.53683 -.00409 .00300 -1.4 23 22 e 1 2015.08528 .00119 .00100 1.2 Upper State = 4 (66)ZnH2 200 Lower State = 2 (66)ZnH2 001 J J PAR F OBS OBS-CALC UNC DIV # 15 16 e 1 1699.05575 -.00029 .00200 -.1 14 15 e 1 1707.60500 .00201 .00200 1.0 13 14 e 1 1716.04984 -.00149 .00200 -.7 12 13 e 1 1724.40290 .00067 .00200 .3 11 12 e 1 1732.65437 -.00110 .00200 -.6 10 11 e 1 1740.80989 -.00057 .00200 -.3 9 10 e 1 1748.86492 -.00154 .00200 -.8 7 8 e 1 1764.67841 .00029 .00200 .1 6 7 e 1 1772.43464 .00268 .00200 1.3 5 6 e 1 1780.08294 -.00023 .00200 -.1 4 5 e 1 1787.63193 .00118 .00200 .6 3 4 e 1 1795.07299 -.00066 .00200 -.3 2 3 e 1 1802.41292 .00212 .00200 1.1 1 2 e 1 1809.63516 -.00591 .00600 -1.0 0 1 e 1 1816.76451 .00116 .00200 .6 1 0 e 1 1830.67703 -.00224 .00200 -1.1 2 1 e 1 1837.46875 -.00176 .00200 -.9 3 2 e 1 1844.14798 -.00101 .00200 -.5 4 3 e 1 1850.71196 -.00147 .00200 -.7 5 4 e 1 1857.16386 .00129 .00200 .6 6 5 e 1 1863.48857 -.00652 .00600 -1.1 7 6 e 1 1869.71089 .00123 .00200 .6 8 7 e 1 1875.80312 -.00180 .00200 -.9 9 8 e 1 1881.78273 .00327 .00200 1.6 10 9 e 1 1887.63108 -.00077 .00200 -.4 11 10 e 1 1893.36182 .00120 .00200 .6 12 11 e 1 1898.96186 -.00239 .00200 -1.2 13 12 e 1 1904.44149 .00035 .00200 .2 14 13 e 1 1909.79081 .00119 .00200 .6 15 14 e 1 1915.00651 -.00136 .00200 -.7 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S9.4 Lines positions and unperturbed constants of (66)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 000 B 1.783426800000D+00 D 1.227600000000D-05 H 4.540000000000D-11 STATE 2 (1SIGPHI) (66)ZnD2 001 G-001 1.370437100000D+03 B-001 1.768042000000D+00 D-001 1.225800000000D-05 H-001 4.230000000000D-11 g22 9.075000000000D-01 B-03(1)0 1.779200000000D+00 D-03(1)0 1.290000000000D-05 G-03(3)0 1.373515000000D+03 B-03(3)0 1.778770000000D+00 D-03(3)0 1.312000000000D-05 Q-030 -2.081000000000D-02 QD-030 4.030000000000D-07 K03 8.140000000000D-06 STATE 3 (1SIGMA) (66)ZnD2 002 G 2.730146510000D+03 B 1.752223400000D+00 D 1.215340000000D-05 INITIAL VARIANCE 8.270662264205D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 6 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (66)ZnD2 000 B 1.783426800000D+00 D 1.227600000000D-05 H 4.540000000000D-11 STATE 2 (1SIGPHI) (66)ZnD2 001 1 G-001 1.370437075382D+03 2.135D-04 2 B-001 1.768042353859D+00 2.170D-06 3 D-001 1.225772521402D-05 5.240D-09 4 H-001 4.234058970203D-11 3.201D-12 g22 9.075000000000D-01 B-03(1)0 1.779200000000D+00 D-03(1)0 1.290000000000D-05 5 G-03(3)0 1.373514813131D+03 1.105D-02 B-03(3)0 1.778770000000D+00 D-03(3)0 1.312000000000D-05 Q-030 -2.081000000000D-02 QD-030 4.030000000000D-07 6 K03 8.137035276228D-06 2.312D-07 STATE 3 (1SIGMA) (66)ZnD2 002 G 2.730146510000D+03 B 1.752223400000D+00 D 1.215340000000D-05 FINAL VARIANCE 7.680391688717D-01 Note: PAR=e, F=1 corresponds to 001 (Sigma+u) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnD2 001 Lower State = 1 (66)ZnD2 000 J PAR F J OBS OBS-CALC UNC DIV # 35 e 1 36 1224.93865 .00041 .00300 .1 33 e 1 34 1233.83270 -.00185 .00100 -1.9 32 e 1 33 1238.25256 .00102 .00100 1.0 31 e 1 32 1242.64660 -.00077 .00300 -.3 30 e 1 31 1247.02367 .00191 .00100 1.9 29 e 1 30 1251.37412 -.00032 .00100 -.3 28 e 1 29 1255.70565 .00055 .00100 .6 27 e 1 28 1260.01243 -.00100 .00100 -1.0 26 e 1 27 1264.29922 .00011 .00100 .1 25 e 1 26 1268.56140 -.00033 .00100 -.3 24 e 1 25 1272.80151 .00087 .00300 .3 23 e 1 24 1277.01106 -.00238 .00300 -.8 22 e 1 23 1281.24216 -.00129 .00100 -1.3 21 e 1 22 1285.38765 .00006 .00100 .1 20 e 1 21 1289.52916 -.00077 .00100 -.8 19 e 1 20 1293.64886 -.00033 .00100 -.3 18 e 1 19 1297.74431 .00030 .00100 .3 17 e 1 18 1301.81344 -.00040 .00100 -.4 16 e 1 17 1305.85804 -.00028 .00100 -.3 15 e 1 16 1309.87738 .00027 .00100 .3 14 e 1 15 1313.87047 .00057 .00100 .6 13 e 1 14 1317.83652 .00014 .00100 .1 12 e 1 13 1321.77573 -.00051 .00100 -.5 11 e 1 12 1325.68898 -.00021 .00100 -.2 10 e 1 11 1329.57484 -.00009 .00100 -.1 9 e 1 10 1333.43278 -.00039 .00100 -.4 8 e 1 9 1337.26388 .00029 .00100 .3 7 e 1 8 1341.06562 -.00029 .00100 -.3 6 e 1 7 1344.84022 .00040 .00100 .4 5 e 1 6 1348.58472 -.00032 .00100 -.3 4 e 1 5 1352.30041 -.00085 .00100 -.9 3 e 1 4 1355.98783 -.00036 .00100 -.4 2 e 1 3 1359.64407 -.00146 .00300 -.5 0 e 1 1 1366.87470 .00443 .00300 1.5 1 e 1 0 1373.97423 .00112 .00100 1.1 2 e 1 1 1377.47979 .00171 .00300 .6 3 e 1 2 1380.95174 .00004 .00100 .0 4 e 1 3 1384.39182 -.00185 .00300 -.6 5 e 1 4 1387.80586 .00217 .00300 .7 6 e 1 5 1391.18130 -.00018 .00100 -.2 7 e 1 6 1394.52553 -.00121 .00100 -1.2 9 e 1 8 1401.11829 -.00024 .00100 -.2 10 e 1 9 1404.36491 .00044 .00100 .4 11 e 1 10 1407.57713 .00040 .00100 .4 12 e 1 11 1410.75553 .00051 .00100 .5 13 e 1 12 1413.89912 .00007 .00100 .1 14 e 1 13 1417.00790 -.00064 .00100 -.6 15 e 1 14 1420.08305 -.00016 .00100 -.2 16 e 1 15 1423.12230 -.00049 .00100 -.5 17 e 1 16 1426.12726 .00026 .00100 .3 18 e 1 17 1429.09638 .00078 .00100 .8 19 e 1 18 1432.02805 -.00034 .00100 -.3 20 e 1 19 1434.92637 .00104 .00100 1.0 21 e 1 20 1437.78759 .00039 .00100 .4 22 e 1 21 1440.63560 .00089 .00100 .9 23 e 1 22 1443.38395 .00073 .00300 .2 24 e 1 23 1446.13458 -.00066 .00300 -.2 25 e 1 24 1448.84587 -.00099 .00100 -1.0 26 e 1 25 1451.51887 -.00106 .00100 -1.1 27 e 1 26 1454.15403 -.00050 .00100 -.5 28 e 1 27 1456.75056 .00006 .00100 .1 29 e 1 28 1459.30856 .00095 .00100 1.0 30 e 1 29 1461.82514 -.00045 .00100 -.5 31 e 1 30 1464.30055 -.00364 .00300 -1.2 32 e 1 31 1466.74286 -.00028 .00100 -.3 33 e 1 32 1469.14247 .00031 .00100 .3 35 e 1 34 1473.82413 .00483 .00300 1.6 Upper State = 3 (66)ZnD2 002 Lower State = 2 (66)ZnD2 001 J J PAR F OBS OBS-CALC UNC DIV # 26 27 e 1 1254.13264 .00074 .00100 .7 25 26 e 1 1258.38660 .00290 .00300 1.0 24 25 e 1 1262.61200 .00006 .00100 .1 23 24 e 1 1266.81279 -.00393 .00100 -3.9 22 23 e 1 1270.99655 -.00333 .00300 -1.1 21 22 e 1 1275.11686 -.00066 .00100 -.7 20 21 e 1 1279.27174 -.00041 .00100 -.4 19 20 e 1 1283.37974 .00064 .00100 .6 18 19 e 1 1287.45901 -.00007 .00100 -.1 17 18 e 1 1291.51399 .00114 .00100 1.1 16 17 e 1 1295.54085 .00051 .00100 .5 15 16 e 1 1299.54072 -.00062 .00100 -.6 14 15 e 1 1303.51578 .00021 .00100 .2 13 14 e 1 1307.46035 -.00239 .00300 -.8 12 13 e 1 1311.38185 -.00069 .00100 -.7 11 12 e 1 1315.27752 .00284 .00300 .9 10 11 e 1 1319.13846 -.00037 .00100 -.4 9 10 e 1 1322.97594 .00125 .00100 1.2 8 9 e 1 1326.78303 .00107 .00100 1.1 7 8 e 1 1330.56015 -.00016 .00100 -.2 6 7 e 1 1334.30937 -.00007 .00100 -.1 5 6 e 1 1338.02831 -.00073 .00100 -.7 4 5 e 1 1341.71816 -.00064 .00100 -.6 3 4 e 1 1345.37857 .00015 .00100 .1 1 2 e 1 1352.60435 -.00167 .00100 -1.7 2 1 e 1 1366.68668 .00038 .00100 .4 3 2 e 1 1370.13006 .00351 .00300 1.2 4 3 e 1 1373.53390 -.00040 .00100 -.4 5 4 e 1 1376.90797 -.00128 .00100 -1.3 6 5 e 1 1380.25178 .00064 .00100 .6 7 6 e 1 1383.55897 -.00070 .00100 -.7 8 7 e 1 1386.83475 .00017 .00100 .2 9 8 e 1 1390.07869 .00312 .00300 1.0 10 9 e 1 1393.28326 .00087 .00100 .9 11 10 e 1 1396.45903 .00427 .00300 1.4 12 11 e 1 1399.59259 .00019 .00100 .2 13 12 e 1 1402.69620 .00116 .00100 1.2 14 13 e 1 1405.76376 .00135 .00100 1.4 15 14 e 1 1408.79429 .00006 .00100 .1 16 15 e 1 1411.79001 -.00022 .00100 -.2 17 16 e 1 1414.74913 -.00100 .00100 -1.0 18 17 e 1 1417.67238 -.00125 .00100 -1.2 19 18 e 1 1420.55899 -.00144 .00100 -1.4 20 19 e 1 1423.41053 .00037 .00100 .4 21 20 e 1 1426.22148 -.00082 .00100 -.8 22 21 e 1 1428.99612 .00061 .00100 .6 23 22 e 1 1431.71083 .00233 .00300 .8 24 23 e 1 1434.44659 .00123 .00100 1.2 25 24 e 1 1437.10136 -.00163 .00100 -1.6 26 25 e 1 1439.72483 .00013 .00100 .1 27 26 e 1 1442.30909 .00101 .00100 1.0 28 27 e 1 1444.85300 .00055 .00100 .6 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S9.5 Lines positions and unperturbed constants of (68)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 000 B 3.548245000000D+00 D 4.925800000000D-05 H 4.300000000000D-10 STATE 2 (1SIGPHI) (68)ZnH2 001 G-001 1.887806600000D+03 B-001 3.506736000000D+00 D-001 4.927000000000D-05 H-001 4.300000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535270000000D+00 D-03(1)0 5.239000000000D-05 G-03(3)0 1.896510100000D+03 B-03(3)0 3.532600000000D+00 D-03(3)0 5.207000000000D-05 Q-030 -6.011000000000D-02 QD-030 3.000000000000D-06 K03 4.248000000000D-05 STATE 3 (1SIGMA) (68)ZnH2 002 G 3.770309970000D+03 B 3.457484000000D+00 D 4.723900000000D-05 STATE 4 (1SIGMA) (68)ZnH2 200 G 3.711787350000D+03 B 3.451824000000D+00 D 5.048400000000D-05 INITIAL VARIANCE 6.492410241192D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 4 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnH2 000 B 3.548245000000D+00 D 4.925800000000D-05 H 4.300000000000D-10 STATE 2 (1SIGPHI) (68)ZnH2 001 1 G-001 1.887806579937D+03 1.675D-04 2 B-001 3.506735986992D+00 1.909D-06 3 D-001 4.927014433090D-05 3.781D-09 H-001 4.300000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535270000000D+00 D-03(1)0 5.239000000000D-05 4 G-03(3)0 1.896510118830D+03 9.318D-03 B-03(3)0 3.532600000000D+00 D-03(3)0 5.207000000000D-05 Q-030 -6.011000000000D-02 QD-030 3.000000000000D-06 5 K03 4.247887039824D-05 1.710D-07 STATE 3 (1SIGMA) (68)ZnH2 002 G 3.770309970000D+03 B 3.457484000000D+00 D 4.723900000000D-05 STATE 4 (1SIGMA) (68)ZnH2 200 G 3.711787350000D+03 B 3.451824000000D+00 D 5.048400000000D-05 FINAL VARIANCE 6.484629635364D-01 Note: PAR=e, F=1 corresponds to 001 (Sigma+u) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnH2 001 Lower State = 1 (68)ZnH2 000 J PAR F J OBS OBS-CALC UNC DIV # 24 e 1 25 1688.52318 .00032 .00100 .3 22 e 1 23 1705.94507 -.00251 .00300 -.8 21 e 1 22 1714.57587 .00093 .00100 .9 20 e 1 21 1723.14352 -.00012 .00100 -.1 19 e 1 20 1731.64934 -.00140 .00100 -1.4 18 e 1 19 1740.07934 -.00056 .00100 -.6 17 e 1 18 1748.54097 -.00079 .00100 -.8 16 e 1 17 1756.84741 .00050 .00100 .5 15 e 1 16 1765.10763 .00014 .00100 .1 14 e 1 15 1773.30586 -.00059 .00100 -.6 13 e 1 14 1781.44093 .00013 .00100 .1 12 e 1 13 1789.50898 .00009 .00100 .1 11 e 1 12 1797.51022 .00085 .00100 .8 10 e 1 11 1805.44113 .00012 .00100 .1 9 e 1 10 1813.30316 .00055 .00100 .6 8 e 1 9 1821.09267 -.00030 .00100 -.3 7 e 1 8 1828.81129 .00036 .00100 .4 6 e 1 7 1836.45538 .00009 .00100 .1 5 e 1 6 1844.02465 -.00025 .00100 -.2 4 e 1 5 1851.51823 -.00034 .00100 -.3 3 e 1 4 1858.93506 -.00006 .00100 -.1 2 e 1 3 1866.27338 .00001 .00100 .0 1 e 1 2 1873.53241 .00025 .00100 .3 0 e 1 1 1880.70863 -.00166 .00300 -.6 1 e 1 0 1894.81871 -.00114 .00100 -1.1 2 e 1 1 1901.74927 .00034 .00100 .3 3 e 1 2 1908.59233 -.00029 .00100 -.3 4 e 1 3 1915.35027 .00052 .00100 .5 5 e 1 4 1922.01891 -.00022 .00100 -.2 6 e 1 5 1928.59991 .00032 .00100 .3 7 e 1 6 1935.08943 -.00051 .00100 -.5 8 e 1 7 1941.48937 .00035 .00100 .3 9 e 1 8 1947.79616 .00050 .00100 .5 10 e 1 9 1954.00904 .00034 .00100 .3 11 e 1 10 1960.12631 -.00067 .00100 -.7 12 e 1 11 1966.14864 -.00075 .00100 -.7 13 e 1 12 1972.07534 .00050 .00100 .5 14 e 1 13 1977.90291 .00054 .00100 .5 15 e 1 14 1983.63131 -.00001 .00100 .0 16 e 1 15 1989.26211 -.00028 .00100 -.3 17 e 1 16 1994.80942 -.00092 .00100 -.9 18 e 1 17 2000.16094 .00017 .00100 .2 19 e 1 18 2005.50083 .00002 .00100 .0 20 e 1 19 2010.71815 .00059 .00100 .6 21 e 1 20 2015.82490 -.00026 .00100 -.3 22 e 1 21 2020.82524 .00097 .00300 .3 24 e 1 23 2030.49485 .00061 .00100 .6 Upper State = 3 (68)ZnH2 002 Lower State = 2 (68)ZnH2 001 J J PAR F OBS OBS-CALC UNC DIV # 19 20 e 1 1725.37238 .00121 .00100 1.2 18 19 e 1 1733.98945 .00160 .00100 1.6 17 18 e 1 1742.55270 -.00037 .00100 -.4 16 17 e 1 1750.95252 -.00083 .00100 -.8 15 16 e 1 1759.37590 .00061 .00100 .6 14 15 e 1 1767.70176 -.00213 .00300 -.7 13 14 e 1 1775.95154 -.00184 .00100 -1.8 12 13 e 1 1784.12326 -.00065 .00100 -.7 11 12 e 1 1792.21400 -.00032 .00100 -.3 10 11 e 1 1800.22240 -.00074 .00100 -.7 9 10 e 1 1808.14882 .00000 .00100 .0 8 9 e 1 1815.98996 .00014 .00100 .1 7 8 e 1 1823.74292 -.00167 .00100 -1.7 6 7 e 1 1831.41329 .00169 .00100 1.7 5 6 e 1 1838.98964 .00028 .00100 .3 4 5 e 1 1846.47684 .00042 .00100 .4 3 4 e 1 1853.87093 -.00045 .00100 -.5 2 3 e 1 1861.16968 -.00318 .00300 -1.1 1 2 e 1 1868.38081 .00128 .00100 1.3 1 0 e 1 1889.41658 -.00159 .00100 -1.6 3 2 e 1 1902.94643 -.00132 .00100 -1.3 4 3 e 1 1909.56214 .00170 .00100 1.7 5 4 e 1 1916.07031 -.00007 .00100 -.1 6 5 e 1 1922.47836 .00172 .00100 1.7 7 6 e 1 1928.77863 .00031 .00100 .3 8 7 e 1 1934.97493 .00037 .00100 .4 9 8 e 1 1941.06306 -.00149 .00100 -1.5 10 9 e 1 1947.04775 .00024 .00100 .2 11 10 e 1 1952.92218 -.00052 .00100 -.5 12 11 e 1 1958.69148 .00209 .00300 .7 13 12 e 1 1964.34656 -.00031 .00100 -.3 14 13 e 1 1969.89560 .00118 .00100 1.2 15 14 e 1 1975.33056 -.00067 .00100 -.7 16 15 e 1 1980.65792 .00171 .00100 1.7 17 16 e 1 1985.86700 .00007 .00100 .1 18 17 e 1 1990.94628 -.00062 .00100 -.6 19 18 e 1 1996.00812 -.00072 .00100 -.7 20 19 e 1 2000.86364 -.00027 .00100 -.3 Upper State = 4 (68)ZnH2 200 Lower State = 2 (68)ZnH2 001 J J PAR F OBS OBS-CALC UNC DIV # 15 16 e 1 1699.30808 .00072 .00200 .4 14 15 e 1 1707.85242 .00285 .00200 1.4 13 14 e 1 1716.29202 -.00113 .00200 -.6 12 13 e 1 1724.64097 .00161 .00200 .8 11 12 e 1 1732.88873 .00069 .00200 .3 10 11 e 1 1741.04376 .00511 .00600 .9 9 10 e 1 1749.09045 -.00007 .00200 .0 8 9 e 1 1757.04101 -.00185 .00200 -.9 7 8 e 1 1764.89494 .00011 .00200 .1 6 7 e 1 1772.63778 -.00775 .00600 -1.3 5 6 e 1 1780.29198 -.00204 .00200 -1.0 4 5 e 1 1787.83845 -.00086 .00200 -.4 3 4 e 1 1795.28033 -.00004 .00200 .0 2 3 e 1 1802.61975 .00359 .00200 1.8 1 2 e 1 1809.83926 -.00631 .00600 -1.1 1 0 e 1 1830.88519 .00097 .00200 .5 2 1 e 1 1837.67911 .00249 .00200 1.2 3 2 e 1 1844.35542 -.00133 .00200 -.7 4 3 e 1 1850.92284 -.00048 .00200 -.2 5 4 e 1 1857.37501 -.00003 .00200 .0 6 5 e 1 1863.70513 -.00544 .00600 -.9 7 6 e 1 1869.92760 -.00096 .00200 -.5 8 7 e 1 1876.02877 .00117 .00200 .6 9 8 e 1 1882.00537 -.00087 .00200 -.4 10 9 e 1 1887.86315 .00012 .00200 .1 11 10 e 1 1893.59528 -.00114 .00200 -.6 12 11 e 1 1899.20645 .00161 .00200 .8 13 12 e 1 1904.68652 -.00012 .00200 -.1 14 13 e 1 1910.03780 -.00229 .00200 -1.1 15 14 e 1 1915.26071 -.00259 .00200 -1.3 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S9.6 Lines positions and unperturbed constants of (68)ZnD2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnD2 000 B 1.783443600000D+00 D 1.223700000000D-05 STATE 2 (1SIGPHI) (68)ZnD2 001 G-001 1.369311400000D+03 B-001 1.768100000000D+00 D-001 1.222620000000D-05 g22 9.075000000000D-01 B-03(1)0 1.779110000000D+00 D-03(1)0 1.292000000000D-05 G-03(3)0 1.372447800000D+03 B-03(3)0 1.778680000000D+00 D-03(3)0 1.315000000000D-05 Q-030 -2.082000000000D-02 QD-030 4.190000000000D-07 K03 8.250000000000D-06 STATE 3 (1SIGMA) (68)ZnD2 002 G 2.728107520000D+03 B 1.752298800000D+00 D 1.217000000000D-05 INITIAL VARIANCE 7.255384407639D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 5 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGMA) (68)ZnD2 000 B 1.783443600000D+00 D 1.223700000000D-05 STATE 2 (1SIGPHI) (68)ZnD2 001 1 G-001 1.369311445902D+03 2.207D-04 2 B-001 1.768100351321D+00 1.803D-06 3 D-001 1.222617236163D-05 2.710D-09 g22 9.075000000000D-01 B-03(1)0 1.779110000000D+00 D-03(1)0 1.292000000000D-05 4 G-03(3)0 1.372447802354D+03 1.260D-02 B-03(3)0 1.778680000000D+00 D-03(3)0 1.315000000000D-05 Q-030 -2.082000000000D-02 QD-030 4.190000000000D-07 5 K03 8.253707718077D-06 1.980D-07 STATE 3 (1SIGMA) (68)ZnD2 002 G 2.728107520000D+03 B 1.752298800000D+00 D 1.217000000000D-05 FINAL VARIANCE 7.108274292968D-01 Note: PAR=e, F=1 corresponds to 001 (Sigma+u) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnD2 001 Lower State = 1 (68)ZnD2 000 J PAR F J OBS OBS-CALC UNC DIV # 27 e 1 28 1258.91511 -.00107 .00100 -1.1 25 e 1 26 1267.46183 .00183 .00100 1.8 24 e 1 25 1271.69690 .00008 .00100 .1 23 e 1 24 1275.90712 -.00023 .00100 -.2 22 e 1 23 1280.13003 -.00379 .00300 -1.3 21 e 1 22 1284.27949 .00074 .00100 .7 20 e 1 21 1288.41884 -.00068 .00100 -.7 19 e 1 20 1292.53612 -.00116 .00100 -1.2 18 e 1 19 1296.62997 -.00073 .00100 -.7 17 e 1 18 1300.69929 .00007 .00100 .1 16 e 1 17 1304.74356 .00110 .00100 1.1 15 e 1 16 1308.76062 .00052 .00100 .5 14 e 1 15 1312.75244 .00064 .00100 .6 13 e 1 14 1316.71706 -.00021 .00100 -.2 12 e 1 13 1320.65570 -.00049 .00100 -.5 11 e 1 12 1324.56828 .00000 .00100 .0 10 e 1 11 1328.45283 -.00039 .00100 -.4 9 e 1 10 1332.31063 -.00009 .00100 -.1 8 e 1 9 1336.14081 .00032 .00100 .3 7 e 1 8 1339.94217 -.00005 .00100 -.1 6 e 1 7 1343.71496 -.00067 .00100 -.7 5 e 1 6 1347.46009 -.00032 .00100 -.3 4 e 1 5 1351.17671 .00044 .00100 .4 3 e 1 4 1354.86270 -.00021 .00100 -.2 2 e 1 3 1358.51775 -.00230 .00300 -.8 1 e 1 2 1362.15111 .00373 .00300 1.2 0 e 1 1 1365.74710 .00249 .00300 .8 1 e 1 0 1372.84883 .00123 .00100 1.2 2 e 1 1 1376.35150 -.00127 .00100 -1.3 3 e 1 2 1379.82695 .00028 .00100 .3 4 e 1 3 1383.26953 .00053 .00100 .5 5 e 1 4 1386.67910 -.00038 .00100 -.4 6 e 1 5 1390.05870 .00090 .00100 .9 7 e 1 6 1393.40352 -.00016 .00100 -.2 8 e 1 7 1396.71580 -.00103 .00100 -1.0 9 e 1 8 1399.99618 -.00077 .00100 -.8 10 e 1 9 1403.24529 .00154 .00100 1.5 11 e 1 10 1406.45579 -.00116 .00100 -1.2 12 e 1 11 1409.63719 .00094 .00100 .9 13 e 1 12 1412.78039 -.00098 .00100 -1.0 14 e 1 13 1415.89221 .00019 .00100 .2 15 e 1 14 1418.96840 .00049 .00100 .5 16 e 1 15 1422.00628 -.00249 .00300 -.8 17 e 1 16 1425.01439 .00006 .00100 .1 18 e 1 17 1427.98438 .00006 .00100 .1 19 e 1 18 1430.91825 -.00032 .00100 -.3 20 e 1 19 1433.81314 -.00386 .00300 -1.3 21 e 1 20 1436.68167 .00127 .00100 1.3 22 e 1 21 1439.52629 -.00070 .00300 -.2 23 e 1 22 1442.27790 -.00094 .00100 -.9 24 e 1 23 1445.03217 -.00065 .00100 -.7 25 e 1 24 1447.74735 .00123 .00100 1.2 27 e 1 26 1453.05617 -.00085 .00100 -.9 Upper State = 3 (68)ZnD2 002 Lower State = 2 (68)ZnD2 001 J J PAR F OBS OBS-CALC UNC DIV # 26 27 e 1 1253.21990 .00004 .00200 .0 24 25 e 1 1261.69736 -.00128 .00200 -.6 23 24 e 1 1265.90140 -.00178 .00200 -.9 22 23 e 1 1270.08557 -.00099 .00200 -.5 21 22 e 1 1274.20497 -.00096 .00200 -.5 20 21 e 1 1278.35725 -.00087 .00200 -.4 19 20 e 1 1282.47106 .00589 .00600 1.0 18 19 e 1 1286.54527 .00000 .00200 .0 17 18 e 1 1290.59847 -.00069 .00200 -.3 16 17 e 1 1294.62705 .00028 .00200 .1 15 16 e 1 1298.63566 .00780 .00600 1.3 14 15 e 1 1302.60403 .00187 .00200 .9 13 14 e 1 1306.54785 -.00152 .00200 -.8 12 13 e 1 1310.47055 .00136 .00200 .7 11 12 e 1 1314.35937 -.00195 .00200 -1.0 10 11 e 1 1318.22561 .00016 .00200 .1 9 10 e 1 1322.06162 .00034 .00200 .2 8 9 e 1 1325.86795 -.00054 .00200 -.3 7 8 e 1 1329.64639 -.00041 .00200 -.2 6 7 e 1 1333.39618 .00030 .00200 .2 5 6 e 1 1337.12114 .00570 .00600 1.0 4 5 e 1 1340.80412 -.00106 .00200 -.5 3 4 e 1 1344.46866 .00387 .00600 .6 2 3 e 1 1348.09513 .00114 .00200 .6 1 2 e 1 1351.69211 -.00035 .00200 -.2 0 1 e 1 1355.26249 .00257 .00200 1.3 1 0 e 1 1362.29764 -.00298 .00200 -1.5 2 1 e 1 1365.76670 -.00658 .00600 -1.1 4 3 e 1 1372.61873 -.00301 .00200 -1.5 5 4 e 1 1375.99927 .00230 .00200 1.2 6 5 e 1 1379.33345 -.00570 .00600 -.9 7 6 e 1 1382.65036 .00237 .00200 1.2 8 7 e 1 1385.92215 -.00107 .00200 -.5 9 8 e 1 1389.16288 -.00166 .00200 -.8 10 9 e 1 1392.37249 .00081 .00200 .4 11 10 e 1 1395.54417 -.00019 .00200 -.1 12 11 e 1 1398.68991 .00762 .00600 1.3 13 12 e 1 1401.78654 .00135 .00200 .7 14 13 e 1 1404.85291 .00011 .00200 .1 15 14 e 1 1407.88603 .00120 .00200 .6 16 15 e 1 1410.87862 -.00237 .00200 -1.2 17 16 e 1 1413.83707 -.00395 .00600 -.7 18 17 e 1 1416.76740 .00278 .00200 1.4 20 19 e 1 1422.49970 -.00154 .00200 -.8 22 21 e 1 1428.08874 .00209 .00200 1.0 23 22 e 1 1430.80133 -.00086 .00200 -.4 24 23 e 1 1433.53412 -.00329 .00200 -1.6 25 24 e 1 1436.19748 .00259 .00200 1.3 26 25 e 1 1438.81658 -.00031 .00200 -.2 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S10 Perturbation analysis of the 002 (Sigma+g) state, coupled with the 200 (Sigma+g) state due to Fermi resonance. Line positions of the 002-001, 200-001 and 003-002 bands and the outputs of the least-squares fitting program are listed for (64)ZnH2, (66)ZnH2, and (68)ZnH2. =============================================================================== ------------------------------------------------------------------------------- S10.1 Lines positions and unperturbed constants of (64)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGPHI) (64)ZnH2 001 G-001 1.889432600000D+03 B-001 3.506592000000D+00 D-001 4.925200000000D-05 H-001 4.460000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535440000000D+00 D-03(1)0 5.249000000000D-05 G-03(3)0 1.898119600000D+03 B-03(3)0 3.532770000000D+00 D-03(3)0 5.217000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.980000000000D-06 K03 4.214000000000D-05 STATE 2 (1SIGSIG) (64)ZnH2 002-200 G-SUM 7.485262400000D+03 B-SUM 6.909050000000D+00 D-SUM 9.764600000000D-05 G-200 3.733334000000D+03 B-200 3.444130000000D+00 D-200 4.889100000000D-05 K00 2.816800000000D+01 STATE 3 (1SIGMA) (64)ZnH2 003 G 5.605283500000D+03 B 3.419591500000D+00 D 4.843300000000D-05 INITIAL VARIANCE 7.852856170012D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 1 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 1 (1SIGPHI) (64)ZnH2 001 G-001 1.889432600000D+03 B-001 3.506592000000D+00 D-001 4.925200000000D-05 H-001 4.460000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535440000000D+00 D-03(1)0 5.249000000000D-05 G-03(3)0 1.898119600000D+03 B-03(3)0 3.532770000000D+00 D-03(3)0 5.217000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.980000000000D-06 K03 4.214000000000D-05 STATE 2 (1SIGSIG) (64)ZnH2 002-200 G-SUM 7.485262400000D+03 B-SUM 6.909050000000D+00 D-SUM 9.764600000000D-05 2 G-200 3.733334051211D+03 2.146D-02 3 B-200 3.444130254491D+00 1.565D-05 D-200 4.889100000000D-05 1 K00 2.816798251584D+01 7.262D-03 STATE 3 (1SIGMA) (64)ZnH2 003 G 5.605283500000D+03 B 3.419591500000D+00 D 4.843300000000D-05 FINAL VARIANCE 7.836991780044D-01 Notes: PAR=e, F=1 corresponds to 001 (Sigma+u) state F=1 corresponds to 002 (Sigma+g) state F=2 corresponds to 200 (Sigma+g) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (64)ZnH2 002-200 Lower State = 1 (64)ZnH2 001 J PAR F J PAR F OBS OBS-CALC UNC DIV # 23 1 24 e 1 1690.85571 .00291 .00100 2.9 21 1 22 e 1 1708.50183 -.00277 .00300 -.9 20 1 21 e 1 1717.23432 -.00073 .00100 -.7 19 1 20 e 1 1725.89810 -.00236 .00100 -2.4 18 1 19 e 1 1734.50041 -.00056 .00100 -.6 15 1 16 e 1 1759.84390 -.00078 .00100 -.8 14 1 15 e 1 1768.16067 .00085 .00100 .8 13 1 14 e 1 1776.39735 .00076 .00100 .8 12 1 13 e 1 1784.55668 .00146 .00100 1.5 11 1 12 e 1 1792.63550 .00091 .00100 .9 10 1 11 e 1 1800.63403 .00078 .00100 .8 9 1 10 e 1 1808.55058 .00090 .00100 .9 8 1 9 e 1 1816.38238 .00006 .00100 .1 7 1 8 e 1 1824.12991 .00027 .00100 .3 6 1 7 e 1 1831.79003 -.00008 .00100 -.1 5 1 6 e 1 1839.36174 -.00049 .00100 -.5 4 1 5 e 1 1846.84303 -.00153 .00100 -1.5 3 1 4 e 1 1854.23462 -.00106 .00100 -1.1 1 1 2 e 1 1868.73723 -.00159 .00100 -1.6 0 1 1 e 1 1875.84414 -.00409 .00300 -1.4 1 1 0 e 1 1889.77769 .00109 .00300 .4 2 1 1 e 1 1896.59290 -.00033 .00100 -.3 3 1 2 e 1 1903.30919 -.00085 .00100 -.9 4 1 3 e 1 1909.92733 .00133 .00300 .4 5 1 4 e 1 1916.44040 .00029 .00100 .3 6 1 5 e 1 1922.85128 -.00017 .00100 -.2 7 1 6 e 1 1929.16023 .00111 .00100 1.1 8 1 7 e 1 1935.36325 .00099 .00100 1.0 9 1 8 e 1 1941.46156 .00149 .00100 1.5 10 1 9 e 1 1947.45142 -.00035 .00100 -.4 11 1 10 e 1 1953.33790 .00130 .00100 1.3 12 1 11 e 1 1959.11518 .00135 .00100 1.4 13 1 12 e 1 1964.78373 .00100 .00100 1.0 14 1 13 e 1 1970.34222 -.00032 .00100 -.3 15 1 14 e 1 1975.79233 -.00010 .00100 -.1 16 1 15 e 1 1981.12968 -.00156 .00300 -.5 17 1 16 e 1 1986.35439 -.00204 .00100 -2.0 19 1 18 e 1 1996.52441 -.00153 .00100 -1.5 20 1 19 e 1 2001.39869 -.00057 .00100 -.6 21 1 20 e 1 2006.17316 -.00193 .00100 -1.9 22 1 21 e 1 2010.84262 .00338 .00300 1.1 23 1 22 e 1 2015.39114 .00190 .00100 1.9 15 2 16 e 1 1698.76801 -.00045 .00200 -.2 14 2 15 e 1 1707.32096 -.00152 .00200 -.8 13 2 14 e 1 1715.77583 -.00131 .00200 -.7 12 2 13 e 1 1724.13331 -.00039 .00200 -.2 11 2 12 e 1 1732.39090 -.00106 .00200 -.5 10 2 11 e 1 1740.55060 -.00078 .00200 -.4 9 2 10 e 1 1748.61089 -.00035 .00200 -.2 8 2 9 e 1 1756.57312 .00236 .00200 1.2 7 2 8 e 1 1764.42922 .00014 .00200 .1 6 2 7 e 1 1772.18451 -.00080 .00200 -.4 5 2 6 e 1 1779.84019 .00171 .00200 .9 4 2 5 e 1 1787.38719 -.00044 .00200 -.2 3 2 4 e 1 1794.83124 -.00049 .00200 -.2 2 2 3 e 1 1802.17038 .00067 .00200 .3 1 2 2 e 1 1809.40329 .00280 .00200 1.4 0 2 1 e 1 1816.52069 -.00226 .00200 -1.1 1 2 0 e 1 1830.44563 .00736 .00600 1.2 3 2 2 e 1 1843.90774 .00165 .00200 .8 4 2 3 e 1 1850.46667 -.00240 .00200 -1.2 5 2 4 e 1 1856.91804 .00167 .00200 .8 6 2 5 e 1 1863.24758 .00093 .00200 .5 7 2 6 e 1 1869.45856 .00000 .00200 .0 8 2 7 e 1 1875.54988 -.00082 .00200 -.4 9 2 8 e 1 1881.52081 -.00082 .00200 -.4 10 2 9 e 1 1887.36809 -.00180 .00200 -.9 11 2 10 e 1 1893.09295 -.00102 .00200 -.5 12 2 11 e 1 1898.69340 .00109 .00200 .5 13 2 12 e 1 1904.16209 -.00119 .00200 -.6 14 2 13 e 1 1909.50673 .00153 .00200 .8 15 2 14 e 1 1914.71601 -.00020 .00200 -.1 Upper State = 3 (64)ZnH2 003 Lower State = 2 (64)ZnH2 002-200 J J PAR F OBS OBS-CALC UNC DIV # 20 21 1 1673.26297 .00160 .00200 .8 19 20 1 1681.50542 .00216 .00200 1.1 18 19 1 1689.68700 .00048 .00200 .2 17 18 1 1697.80889 -.00154 .00200 -.8 16 17 1 1705.87479 .00053 .00200 .3 15 16 1 1713.87787 .00060 .00200 .3 14 15 1 1721.81804 -.00067 .00200 -.3 13 14 1 1729.69754 -.00029 .00200 -.1 12 13 1 1737.51320 -.00065 .00200 -.3 11 12 1 1745.26769 .00171 .00200 .9 10 11 1 1752.95300 -.00040 .00200 -.2 9 10 1 1760.57480 -.00050 .00200 -.2 8 9 1 1768.13245 .00164 .00200 .8 7 8 1 1775.61547 -.00358 .00600 -.6 6 7 1 1783.04444 .00530 .00600 .9 5 6 1 1790.38968 -.00045 .00200 -.2 4 5 1 1797.67101 -.00006 .00200 .0 3 4 1 1804.88141 .00042 .00200 .2 2 3 1 1812.01853 -.00033 .00200 -.2 1 2 1 1819.08444 .00079 .00200 .4 0 1 1 1826.07443 .00015 .00200 .1 1 0 1 1839.82478 -.00387 .00600 -.6 2 1 1 1846.58884 -.00125 .00200 -.6 3 2 1 1853.27368 .00090 .00200 .4 4 3 1 1859.87570 .00019 .00200 .1 5 4 1 1866.39798 .00096 .00200 .5 6 5 1 1872.83610 .00008 .00200 .0 7 6 1 1879.19182 .00061 .00200 .3 8 7 1 1885.46171 .00047 .00200 .2 9 8 1 1891.64868 .00394 .00600 .7 10 9 1 1897.74041 .00009 .00200 .0 11 10 1 1903.74468 -.00187 .00200 -.9 12 11 1 1909.66182 -.00017 .00200 -.1 13 12 1 1915.48500 -.00015 .00200 -.1 14 13 1 1921.21358 -.00098 .00200 -.5 15 14 1 1926.85060 .00191 .00200 1.0 16 15 1 1932.38331 -.00270 .00200 -1.4 17 16 1 1937.82364 -.00134 .00200 -.7 18 17 1 1943.16382 -.00019 .00200 -.1 19 18 1 1948.40457 .00302 .00200 1.5 20 19 1 1953.54231 .00632 .00600 1.1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S10.2 Lines positions and unperturbed constants of (66)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 2 (1SIGPHI) (66)ZnH2 001 G-001 1.888595400000D+03 B-001 3.506661000000D+00 D-001 4.925500000000D-05 H-001 4.450000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535330000000D+00 D-03(1)0 5.240000000000D-05 G-03(3)0 1.897293800000D+03 B-03(3)0 3.532660000000D+00 D-03(3)0 5.208000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.880000000000D-06 K03 4.196000000000D-05 STATE 2 (1SIGSIG) (66)ZnH2 002-200 G-SUM 7.483634210000D+03 B-SUM 6.909131000000D+00 D-SUM 9.750000000000D-05 G-200 3.732919000000D+03 B-200 3.444474000000D+00 D-200 4.889600000000D-05 K00 2.806940000000D+01 STATE 3 (1SIGMA) (66)ZnH2 003 G 5.603161040000D+03 B 3.419684300000D+00 D 4.841700000000D-05 INITIAL VARIANCE 7.026832838058D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 2 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 2 (1SIGPHI) (66)ZnH2 001 G-001 1.888595400000D+03 B-001 3.506661000000D+00 D-001 4.925500000000D-05 H-001 4.450000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535330000000D+00 D-03(1)0 5.240000000000D-05 G-03(3)0 1.897293800000D+03 B-03(3)0 3.532660000000D+00 D-03(3)0 5.208000000000D-05 Q-030 -6.001000000000D-02 QD-030 2.880000000000D-06 K03 4.196000000000D-05 STATE 2 (1SIGSIG) (66)ZnH2 002-200 G-SUM 7.483634210000D+03 B-SUM 6.909131000000D+00 D-SUM 9.750000000000D-05 2 G-200 3.732919096548D+03 2.304D-02 3 B-200 3.444474151231D+00 1.729D-05 D-200 4.889600000000D-05 1 K00 2.806936079864D+01 7.482D-03 STATE 3 (1SIGMA) (66)ZnH2 003 G 5.603161040000D+03 B 3.419684300000D+00 D 4.841700000000D-05 FINAL VARIANCE 6.997034876379D-01 Notes: PAR=e, F=1 corresponds to 001 (Sigma+u) state F=1 corresponds to 002 (Sigma+g) state F=2 corresponds to 200 (Sigma+g) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (66)ZnH2 002-200 Lower State = 1 (66)ZnH2 001 J PAR F J PAR F OBS OBS-CALC UNC DIV # 21 1 22 e 1 1708.20991 .00165 .00100 1.6 19 1 20 e 1 1725.61810 -.00211 .00100 -2.1 18 1 19 e 1 1734.22765 -.00095 .00100 -1.0 17 1 18 e 1 1742.78355 -.00101 .00100 -1.0 16 1 17 e 1 1751.17895 -.00034 .00100 -.3 15 1 16 e 1 1759.59487 .00060 .00100 .6 14 1 15 e 1 1767.92132 .00530 .00300 1.8 13 1 14 e 1 1776.15907 -.00004 .00100 .0 12 1 13 e 1 1784.32409 .00038 .00100 .4 11 1 12 e 1 1792.40984 .00119 .00100 1.2 10 1 11 e 1 1800.41470 .00222 .00300 .7 9 1 10 e 1 1808.33414 .00049 .00100 .5 8 1 9 e 1 1816.17106 .00047 .00100 .5 7 1 8 e 1 1823.92182 .00005 .00100 .1 6 1 7 e 1 1831.58568 .00004 .00100 .0 5 1 6 e 1 1839.15977 -.00094 .00100 -.9 4 1 5 e 1 1846.64548 -.00005 .00100 .0 3 1 4 e 1 1854.03759 -.00107 .00100 -1.1 2 1 3 e 1 1861.33459 -.00415 .00300 -1.4 1 1 2 e 1 1868.54327 -.00116 .00100 -1.2 2 1 1 e 1 1896.39561 -.00284 .00300 -.9 3 1 2 e 1 1903.11367 -.00031 .00100 -.3 4 1 3 e 1 1909.73041 .00222 .00300 .7 5 1 4 e 1 1916.24032 .00023 .00100 .2 6 1 5 e 1 1922.64888 .00012 .00100 .1 7 1 6 e 1 1928.95404 .00075 .00100 .7 8 1 7 e 1 1935.15307 .00022 .00100 .2 9 1 8 e 1 1941.24701 .00038 .00100 .4 10 1 9 e 1 1947.23545 .00159 .00100 1.6 11 1 10 e 1 1953.11437 .00057 .00100 .6 12 1 11 e 1 1958.88820 .00248 .00300 .8 13 1 12 e 1 1964.54863 -.00029 .00100 -.3 14 1 13 e 1 1970.10370 .00104 .00100 1.0 15 1 14 e 1 1975.54571 -.00042 .00100 -.4 16 1 15 e 1 1980.87386 -.00434 .00300 -1.4 17 1 16 e 1 1986.09563 -.00079 .00100 -.8 19 1 18 e 1 1996.25081 -.00111 .00100 -1.1 20 1 19 e 1 2001.11338 -.00322 .00300 -1.1 21 1 20 e 1 2005.88365 -.00083 .00100 -.8 22 1 21 e 1 2010.53683 -.00385 .00300 -1.3 23 1 22 e 1 2015.08528 .00254 .00100 2.5 15 2 16 e 1 1699.05575 -.00025 .00200 -.1 14 2 15 e 1 1707.60500 .00182 .00200 .9 13 2 14 e 1 1716.04984 -.00185 .00200 -.9 12 2 13 e 1 1724.40290 .00020 .00200 .1 11 2 12 e 1 1732.65437 -.00161 .00200 -.8 10 2 11 e 1 1740.80989 -.00106 .00200 -.5 9 2 10 e 1 1748.86492 -.00195 .00200 -1.0 7 2 8 e 1 1764.67841 .00015 .00200 .1 6 2 7 e 1 1772.43464 .00272 .00200 1.4 5 2 6 e 1 1780.08294 -.00002 .00200 .0 4 2 5 e 1 1787.63193 .00156 .00200 .8 3 2 4 e 1 1795.07299 -.00013 .00200 -.1 2 2 3 e 1 1802.41292 .00278 .00200 1.4 1 2 2 e 1 1809.63516 -.00517 .00600 -.9 0 2 1 e 1 1816.76451 .00194 .00200 1.0 1 2 0 e 1 1830.67703 -.00149 .00200 -.7 2 2 1 e 1 1837.46875 -.00110 .00200 -.6 3 2 2 e 1 1844.14798 -.00046 .00200 -.2 4 2 3 e 1 1850.71196 -.00108 .00200 -.5 5 2 4 e 1 1857.16386 .00152 .00200 .8 6 2 5 e 1 1863.48857 -.00647 .00600 -1.1 7 2 6 e 1 1869.71089 .00111 .00200 .6 8 2 7 e 1 1875.80312 -.00207 .00200 -1.0 9 2 8 e 1 1881.78273 .00287 .00200 1.4 10 2 9 e 1 1887.63108 -.00125 .00200 -.6 11 2 10 e 1 1893.36182 .00069 .00200 .3 12 2 11 e 1 1898.96186 -.00286 .00200 -1.4 13 2 12 e 1 1904.44149 -.00002 .00200 .0 14 2 13 e 1 1909.79081 .00098 .00200 .5 15 2 14 e 1 1915.00651 -.00135 .00200 -.7 Upper State = 3 (66)ZnH2 003 Lower State = 2 (66)ZnH2 002-200 J J PAR F OBS OBS-CALC UNC DIV # 20 21 1 1672.28102 .00107 .00200 .5 19 20 1 1680.51774 .00530 .00600 .9 18 19 1 1688.68710 .00054 .00200 .3 17 18 1 1696.80312 .00148 .00200 .7 16 17 1 1704.85287 -.00411 .00600 -.7 15 16 1 1712.84993 -.00194 .00200 -1.0 14 15 1 1720.78674 .00114 .00200 .6 13 14 1 1728.66150 .00408 .00600 .7 12 13 1 1736.46626 -.00032 .00200 -.2 11 12 1 1744.21395 .00164 .00200 .8 10 11 1 1751.89424 .00044 .00200 .2 9 10 1 1759.51165 .00140 .00200 .7 8 9 1 1767.06046 -.00034 .00200 -.2 7 8 1 1774.54390 -.00069 .00200 -.3 5 6 1 1789.30832 .00005 .00200 .0 4 5 1 1796.58656 .00027 .00200 .1 3 4 1 1803.79488 .00109 .00200 .5 2 3 1 1810.92887 -.00089 .00200 -.4 0 1 1 1824.98930 .00635 .00600 1.1 2 1 1 1845.49921 -.00010 .00200 -.1 3 2 1 1852.18390 .00066 .00200 .3 4 3 1 1858.78745 -.00027 .00200 -.1 5 4 1 1865.31075 -.00075 .00200 -.4 6 5 1 1871.75256 -.00074 .00200 -.4 7 6 1 1878.11522 .00342 .00600 .6 8 7 1 1884.38667 .00100 .00200 .5 9 8 1 1890.57384 .00032 .00200 .2 10 9 1 1896.67401 .00006 .00200 .0 11 10 1 1902.68331 -.00224 .00200 -1.1 12 11 1 1908.60614 -.00071 .00200 -.4 13 12 1 1914.43726 .00089 .00200 .4 14 13 1 1920.17202 -.00060 .00200 -.3 15 14 1 1925.81267 -.00138 .00200 -.7 16 15 1 1931.35713 -.00200 .00200 -1.0 17 16 1 1936.80216 -.00412 .00600 -.7 18 17 1 1942.15299 -.00093 .00200 -.5 19 18 1 1947.40266 .00222 .00200 1.1 20 19 1 1952.54503 .00080 .00200 .4 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S10.3 Lines positions and unperturbed constants of (68)ZnH2. ------------------------------------------------------------------------------- INITIAL PARAMETERS ~~~~~~~~~~~~~~~~~~ STATE 2 (1SIGPHI) (68)ZnH2 001 G-001 1.887806600000D+03 B-001 3.506736000000D+00 D-001 4.927000000000D-05 H-001 4.300000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535270000000D+00 D-03(1)0 5.239000000000D-05 G-03(3)0 1.896510100000D+03 B-03(3)0 3.532600000000D+00 D-03(3)0 5.207000000000D-05 Q-030 -6.011000000000D-02 QD-030 3.000000000000D-06 K03 4.248000000000D-05 STATE 2 (1SIGSIG) (68)ZnH2 002-200 G-SUM 7.482097320000D+03 B-SUM 6.909308000000D+00 D-SUM 9.772200000000D-05 G-200 3.733178000000D+03 B-200 3.444201000000D+00 D-200 4.887300000000D-05 K00 2.818350000000D+01 STATE 3 (1SIGMA) (68)ZnH2 003 G 5.601162980000D+03 B 3.419820000000D+00 D 4.851500000000D-05 INITIAL VARIANCE 8.131605982922D-01 NON-LINEAR LSQ-FITTING CONVERGENCE AT PASS CYCLE 2 OUTPUT FROM LAST LSQ PASS ~~~~~~~~~~~~~~~~~~~~~~~~~ STATE 2 (1SIGPHI) (68)ZnH2 001 G-001 1.887806600000D+03 B-001 3.506736000000D+00 D-001 4.927000000000D-05 H-001 4.300000000000D-10 g22 1.645200000000D+00 B-03(1)0 3.535270000000D+00 D-03(1)0 5.239000000000D-05 G-03(3)0 1.896510100000D+03 B-03(3)0 3.532600000000D+00 D-03(3)0 5.207000000000D-05 Q-030 -6.011000000000D-02 QD-030 3.000000000000D-06 K03 4.248000000000D-05 STATE 2 (1SIGSIG) (68)ZnH2 002-200 G-SUM 7.482097320000D+03 B-SUM 6.909308000000D+00 D-SUM 9.772200000000D-05 2 G-200 3.733178108042D+03 2.944D-02 3 B-200 3.444201489496D+00 2.602D-05 D-200 4.887300000000D-05 1 K00 2.818346856877D+01 8.409D-03 STATE 3 (1SIGMA) (68)ZnH2 003 G 5.601162980000D+03 B 3.419820000000D+00 D 4.851500000000D-05 FINAL VARIANCE 8.089737811166D-01 Notes: PAR=e, F=1 corresponds to 001 (Sigma+u) state F=1 corresponds to 002 (Sigma+g) state F=2 corresponds to 200 (Sigma+g) state TABLE OF FITTED DATA ~~~~~~~~~~~~~~~~~~~~ Upper State = 2 (68)ZnH2 002-200 Lower State = 1 (68)ZnH2 001 J PAR F J PAR F OBS OBS-CALC UNC DIV # 19 1 20 e 1 1725.37238 .00104 .00100 1.0 18 1 19 e 1 1733.98945 .00120 .00100 1.2 17 1 18 e 1 1742.55270 -.00079 .00100 -.8 16 1 17 e 1 1750.95252 -.00117 .00100 -1.2 15 1 16 e 1 1759.37590 .00041 .00100 .4 14 1 15 e 1 1767.70176 -.00214 .00300 -.7 13 1 14 e 1 1775.95154 -.00167 .00100 -1.7 12 1 13 e 1 1784.12326 -.00035 .00100 -.4 11 1 12 e 1 1792.21400 .00007 .00100 .1 10 1 11 e 1 1800.22240 -.00032 .00100 -.3 9 1 10 e 1 1808.14882 .00039 .00100 .4 8 1 9 e 1 1815.98996 .00047 .00100 .5 7 1 8 e 1 1823.74292 -.00144 .00100 -1.4 6 1 7 e 1 1831.41329 .00180 .00100 1.8 5 1 6 e 1 1838.98964 .00025 .00100 .2 4 1 5 e 1 1846.47684 .00024 .00100 .2 3 1 4 e 1 1853.87093 -.00075 .00100 -.7 2 1 3 e 1 1861.16968 -.00358 .00300 -1.2 1 1 2 e 1 1868.38081 .00080 .00100 .8 1 1 0 e 1 1889.41658 -.00207 .00100 -2.1 3 1 2 e 1 1902.94643 -.00163 .00100 -1.6 4 1 3 e 1 1909.56214 .00152 .00100 1.5 5 1 4 e 1 1916.07031 -.00012 .00100 -.1 6 1 5 e 1 1922.47836 .00181 .00100 1.8 7 1 6 e 1 1928.77863 .00053 .00100 .5 8 1 7 e 1 1934.97493 .00069 .00100 .7 9 1 8 e 1 1941.06306 -.00110 .00100 -1.1 10 1 9 e 1 1947.04775 .00066 .00100 .7 11 1 10 e 1 1952.92218 -.00013 .00100 -.1 12 1 11 e 1 1958.69148 .00240 .00300 .8 13 1 12 e 1 1964.34656 -.00013 .00100 -.1 14 1 13 e 1 1969.89560 .00119 .00100 1.2 15 1 14 e 1 1975.33056 -.00085 .00100 -.9 16 1 15 e 1 1980.65792 .00135 .00100 1.4 17 1 16 e 1 1985.86700 -.00039 .00100 -.4 18 1 17 e 1 1990.94628 -.00103 .00100 -1.0 19 1 18 e 1 1996.00812 -.00088 .00100 -.9 20 1 19 e 1 2000.86364 .00012 .00100 .1 15 2 16 e 1 1699.30808 .00086 .00200 .4 14 2 15 e 1 1707.85242 .00282 .00200 1.4 13 2 14 e 1 1716.29202 -.00131 .00200 -.7 12 2 13 e 1 1724.64097 .00131 .00200 .7 11 2 12 e 1 1732.88873 .00032 .00200 .2 10 2 11 e 1 1741.04376 .00472 .00600 .8 9 2 10 e 1 1749.09045 -.00044 .00200 -.2 8 2 9 e 1 1757.04101 -.00215 .00200 -1.1 7 2 8 e 1 1764.89494 -.00010 .00200 .0 6 2 7 e 1 1772.63778 -.00784 .00600 -1.3 5 2 6 e 1 1780.29198 -.00200 .00200 -1.0 4 2 5 e 1 1787.83845 -.00069 .00200 -.3 3 2 4 e 1 1795.28033 .00024 .00200 .1 2 2 3 e 1 1802.61975 .00397 .00200 2.0 1 2 2 e 1 1809.83926 -.00587 .00600 -1.0 1 2 0 e 1 1830.88519 .00142 .00200 .7 2 2 1 e 1 1837.67911 .00286 .00200 1.4 3 2 2 e 1 1844.35542 -.00105 .00200 -.5 4 2 3 e 1 1850.92284 -.00032 .00200 -.2 5 2 4 e 1 1857.37501 .00000 .00200 .0 6 2 5 e 1 1863.70513 -.00554 .00600 -.9 7 2 6 e 1 1869.92760 -.00118 .00200 -.6 8 2 7 e 1 1876.02877 .00086 .00200 .4 9 2 8 e 1 1882.00537 -.00125 .00200 -.6 10 2 9 e 1 1887.86315 -.00027 .00200 -.1 11 2 10 e 1 1893.59528 -.00150 .00200 -.8 12 2 11 e 1 1899.20645 .00132 .00200 .7 13 2 12 e 1 1904.68652 -.00029 .00200 -.1 14 2 13 e 1 1910.03780 -.00231 .00200 -1.2 15 2 14 e 1 1915.26071 -.00244 .00200 -1.2 Upper State = 3 (68)ZnH2 003 Lower State = 2 (68)ZnH2 002-200 J J PAR F OBS OBS-CALC UNC DIV # 20 21 1 1671.34263 -.00334 .00200 -1.7 19 20 1 1679.56949 .00042 .00200 .2 18 19 1 1687.73630 .00217 .00200 1.1 17 18 1 1695.84019 -.00029 .00200 -.1 16 17 1 1703.88545 -.00197 .00200 -1.0 15 16 1 1711.87401 -.00026 .00200 -.1 14 15 1 1719.80022 -.00009 .00200 .0 13 14 1 1727.66407 -.00076 .00200 -.4 12 13 1 1735.46681 -.00027 .00200 -.1 11 12 1 1743.20795 .00163 .00200 .8 10 11 1 1750.88291 .00116 .00200 .6 9 10 1 1758.49152 -.00107 .00200 -.5 8 9 1 1766.03719 -.00081 .00200 -.4 7 8 1 1773.52257 .00543 .00600 .9 6 7 1 1780.93020 .00108 .00200 .5 5 6 1 1788.27364 .00060 .00200 .3 4 5 1 1795.54970 .00174 .00200 .9 3 4 1 1802.74803 -.00488 .00600 -.8 2 3 1 1809.88948 .00259 .00200 1.3 1 2 1 1816.94612 -.00274 .00200 -1.4 0 1 1 1823.93730 -.00047 .00200 -.2 1 0 1 1837.69231 .00035 .00200 .2 2 1 1 1844.45642 .00148 .00200 .7 3 2 1 1851.14492 .00465 .00600 .8 4 3 1 1857.74506 -.00165 .00200 -.8 5 4 1 1864.28099 .00800 .00600 1.3 6 5 1 1870.71699 -.00084 .00200 -.4 7 6 1 1877.07767 -.00221 .00200 -1.1 8 7 1 1883.35886 .00106 .00200 .5 9 8 1 1889.54761 -.00258 .00200 -1.3 10 9 1 1895.65686 .00123 .00200 .6 11 10 1 1901.67375 .00107 .00200 .5 12 11 1 1907.59813 -.00171 .00200 -.9 13 12 1 1913.43018 -.00545 .00600 -.9 14 13 1 1919.17988 .00137 .00200 .7 15 14 1 1924.82410 -.00283 .00200 -1.4 16 15 1 1930.38100 .00167 .00200 .8 17 16 1 1935.83575 .00165 .00200 .8 18 17 1 1941.18990 .00025 .00200 .1 19 18 1 1946.44507 .00073 .00200 .4 20 19 1 1951.59763 .00108 .00200 .5 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S11 Unperturbed constants (in cm-1) and mixing coefficients for the 002 and 200 states of (64)ZnH2, (66)ZnH2 and (68)ZnH2. The mixing coefficients are [cos(theta)]^2 and [sin(theta)]^2, and theta is calculated from eqn. (22) in the text. =============================================================================== ------------------------------------------------------------------------------- S11.1 Unperturbed constants and mixing coefficients for (64)ZnH2. ------------------------------------------------------------------------------- G-002 3751.928 B-002 3.464920 D-002 4.8755D-05 K00 28.1680 G-200 3733.334 B-200 3.444130 D-200 4.8891D-05 ------------------ J E0(002) E0(200) theta (rad) cos^2 sin^2 ----- --------- --------- ----------- ----- ----- 0 3751.9284 3733.3340 0.6259962 0.657 0.343 1 3758.8580 3740.2221 0.6256635 0.657 0.343 2 3772.7162 3753.9970 0.6249985 0.658 0.342 3 3793.5004 3774.6565 0.6240020 0.659 0.341 4 3821.2073 3802.1970 0.6226753 0.660 0.340 5 3855.8321 3836.6139 0.6210201 0.661 0.339 6 3897.3690 3877.9012 0.6190384 0.663 0.337 7 3945.8110 3926.0520 0.6167330 0.665 0.335 8 4001.1499 3981.0579 0.6141067 0.668 0.332 9 4063.3763 4042.9097 0.6111633 0.671 0.329 10 4132.4797 4111.5967 0.6079067 0.674 0.326 11 4208.4483 4187.1073 0.6043416 0.677 0.323 12 4291.2694 4269.4285 0.6004731 0.681 0.319 13 4380.9289 4358.5462 0.5963068 0.685 0.315 14 4477.4115 4454.4452 0.5918492 0.689 0.311 15 4580.7009 4557.1091 0.5871071 0.693 0.307 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S11.2 Unperturbed constants and mixing coefficients for (66)ZnH2. ------------------------------------------------------------------------------- G-002 3750.715 B-002 3.464657 D-002 4.8604D-05 K00 28.0694 G-200 3732.919 B-200 3.444474 D-200 4.8896D-05 ------------------ J E0(002) E0(200) theta (rad) cos^2 sin^2 ----- --------- --------- ----------- ----- ----- 0 3750.7152 3732.9190 0.6319068 0.651 0.349 1 3757.6443 3739.8078 0.6315802 0.651 0.349 2 3771.5014 3753.5841 0.6309273 0.652 0.348 3 3792.2841 3774.2456 0.6299488 0.653 0.347 4 3819.9889 3801.7889 0.6286458 0.654 0.346 5 3854.6112 3836.2092 0.6270197 0.656 0.344 6 3896.1451 3877.5007 0.6250724 0.658 0.342 7 3944.5836 3925.6562 0.6228059 0.660 0.340 8 3999.9186 3980.6677 0.6202231 0.662 0.338 9 4062.1406 4042.5256 0.6173269 0.665 0.335 10 4131.2394 4111.2195 0.6141208 0.668 0.332 11 4207.2031 4186.7376 0.6106089 0.671 0.329 12 4290.0189 4269.0670 0.6067956 0.675 0.325 13 4379.6728 4358.1936 0.6026859 0.679 0.321 14 4476.1497 4454.1022 0.5982855 0.683 0.317 15 4579.4333 4556.7764 0.5936003 0.687 0.313 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S11.3 Unperturbed constants and mixing coefficients for (68)ZnH2. ------------------------------------------------------------------------------- G-002 3748.919 B-002 3.465107 D-002 4.8849D-05 K00 28.1835 G-200 3733.178 B-200 3.444201 D-200 4.8873D-05 ------------------ J E0(002) E0(200) theta (rad) cos^2 sin^2 ----- --------- --------- ----------- ----- ----- 0 3748.9193 3733.1780 0.6492347 0.634 0.366 1 3755.8493 3740.0662 0.6488908 0.635 0.365 2 3769.7082 3753.8414 0.6482032 0.635 0.365 3 3790.4936 3774.5014 0.6471728 0.636 0.364 4 3818.2019 3802.0425 0.6458007 0.638 0.362 5 3852.8286 3836.4600 0.6440887 0.639 0.361 6 3894.3676 3877.7482 0.6420387 0.641 0.359 7 3942.8121 3925.9000 0.6396532 0.644 0.356 8 3998.1538 3980.9071 0.6369352 0.646 0.354 9 4060.3833 4042.7602 0.6338881 0.649 0.351 10 4129.4900 4111.4487 0.6305159 0.652 0.348 11 4205.4623 4186.9610 0.6268230 0.656 0.344 12 4288.2872 4269.2840 0.6228145 0.660 0.340 13 4377.9507 4358.4037 0.6184960 0.664 0.336 14 4474.4375 4454.3049 0.6138739 0.668 0.332 15 4577.7313 4556.9712 0.6089549 0.673 0.327 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S12 Molecular constants (in cm-1) of (66)ZnH2, (66)ZnD2, (68)ZnH2, and (68)ZnD2; see the footnotes of Table 7 in the text. =============================================================================== (66)ZnH2 (66)ZnD2 ----------- ----------- B_000 3.548223(9) 1.783427(8) r_0 (angstroms) 1.535272(2) 1.531845(3) alpha1 0.05188(5) 0.01827(4) alpha2 0.00535(1) 0.00169(1) alpha3 0.04156(1) 0.01538(1) B_e 3.600300(38) 1.801940(30) r_e (angstroms) 1.52413(1) 1.52396(1) D_e / 10^{-5} 4.875(10) 1.214(5) q_010 / 10^{-2} -5.946(2) -2.076(2) nu_3 1888.5955(2) 1370.4370(2) x13 -61.7624(8) -31.3042(8) x23 -12.4443(3) -6.6172(3) x33 -13.24(1) -5.36 omega1 (sigma_g) 1957 1388 omega2 (pi_u) 657 473 omega3 (sigma_u) 1958.40(2) 1403.43 ------------------------------------------------------------------------------- (68)ZnH2 (68)ZnD2 ----------- ----------- B_000 3.548245(12) 1.783444(8) r_0 (angstroms) 1.535267(3) 1.531838(4) alpha1 0.05187(4) --- alpha2 0.00538(2) 0.00172(2) alpha3 0.04151(2) 0.01534(1) B_e 3.600314(46) --- r_e (angstroms) 1.52412(1) --- D_e / 10^{-5} 4.882(14) --- q_010 / 10^{-2} -5.956(4) -2.078(3) nu_3 1887.8066(2) 1369.3114(2) x13 -61.7481(7) --- x23 -12.4239(5) -6.5962(5) x33 -13.35(1) -5.26 omega1 (sigma_g) 1955 --- omega2 (pi_u) 654 --- omega3 (sigma_u) 1957.80(3) --- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> =============================================================================== Table S13 The results of ab initio calculations obtained from the GAUSSIAN 03 program. =============================================================================== ------------------------------------------------------------------------------- S13.1 Sample input for the Hartree-Fock calculation. ------------------------------------------------------------------------------- # opt=(VeryTight,MaxCycle=200,MaxStep=5) freq # RHF / 6-311++G(3df,3pd) SCF=(Conver=12,Tight) Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zn1(Iso=64) H2(Iso=1) Zn1 R H3(Iso=1) Zn1 R H2 180. Variables: R 1.52 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S13.2 Computed equilibrium bond lengths (in angstroms). ------------------------------------------------------------------------------- HF DFT(B3LYP) MP2 MP3 1.5742 1.5413 1.5158 1.5420 MP4(SDQ) CISD CCD QCISD 1.5301 1.5352 1.5386 1.5389 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S13.2 Computed harmonic vibrational frequencies (in cm-1) at the Hartree-Fock level of theory. ------------------------------------------------------------------------------- # opt=(VeryTight,MaxCycle=200,MaxStep=5) freq # RHF / 6-311++G(3df,3pd) SCF=(Conver=12,Tight) omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) H-(64)Zn-H 1884.0627 598.4142 1893.6043 H-(66)Zn-H 1884.0627 598.1372 1892.7275 H-(67)Zn-H 1884.0627 598.0044 1892.3075 H-(68)Zn-H 1884.0627 597.8760 1891.9011 omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) D-(64)Zn-D 1332.7455 429.7162 1359.7812 D-(66)Zn-D 1332.7455 429.3303 1358.5600 D-(67)Zn-D 1332.7455 429.1453 1357.9748 D-(68)Zn-D 1332.7455 428.9664 1357.4084 omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) H-(64)Zn-D 1888.9384 520.9394 1346.1924 H-(66)Zn-D 1888.4858 520.6210 1345.5943 H-(67)Zn-D 1888.2693 520.4686 1345.3074 H-(68)Zn-D 1888.0600 520.3210 1345.0295 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S13.3 Computed harmonic vibrational frequencies (in cm-1) at the DFT(B3LYP) level of theory. ------------------------------------------------------------------------------- # opt=(VeryTight,MaxCycle=200,MaxStep=5) freq # RB3LYP / 6-311++G(3df, 3pd) SCF=(Conver=12,Tight) Int=UltraFine omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) H-(64)Zn-H 1915.4682 642.8520 1926.8592 H-(66)Zn-H 1915.4682 642.5543 1925.9670 H-(67)Zn-H 1915.4682 642.4117 1925.5396 H-(68)Zn-H 1915.4682 642.2738 1925.1261 omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) D-(64)Zn-D 1354.9610 461.6266 1383.6613 D-(66)Zn-D 1354.9610 461.2120 1382.4186 D-(67)Zn-D 1354.9610 461.0133 1381.8231 D-(68)Zn-D 1354.9610 460.8210 1381.2468 omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) H-(64)Zn-D 1921.2954 559.6051 1369.2134 H-(66)Zn-D 1920.8334 559.2632 1368.6062 H-(67)Zn-D 1920.6124 559.0993 1368.3149 H-(68)Zn-D 1920.3988 558.9408 1368.0328 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- S13.4 Computed harmonic vibrational frequencies (in cm-1) at the MP2 level of theory. ------------------------------------------------------------------------------- # opt=(VeryTight,MaxCycle=200,MaxStep=5) freq # RMP2 / 6-311++G(3df,3pd) SCF=(Conver=12,Tight) omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) H-(64)Zn-H 2024.7186 665.5528 2031.4465 H-(66)Zn-H 2024.7186 665.2447 2030.5059 H-(67)Zn-H 2024.7186 665.0970 2030.0553 H-(68)Zn-H 2024.7186 664.9542 2029.6194 omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) D-(64)Zn-D 1432.2425 477.9279 1458.7646 D-(66)Zn-D 1432.2425 477.4986 1457.4544 D-(67)Zn-D 1432.2425 477.2929 1456.8266 D-(68)Zn-D 1432.2425 477.0939 1456.2191 omega1 (sigma_g) omega2 (pi_u) omega3 (sigma_u) H-(64)Zn-D 2028.1491 579.3857 1445.4749 H-(66)Zn-D 2027.6664 579.0317 1444.8303 H-(67)Zn-D 2027.4355 578.8621 1444.5211 H-(68)Zn-D 2027.2124 578.6980 1444.2217 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< *******************************************************************************