Benzonitrile: g.s. (00), v22 (11), nu33 (22) Thu Aug 09 00:00:12 2018 74 13687 22 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 a 1 3 0, , , 1 , 5. , 3. , -1 , , 0 ,,,, a 1 1 0, , , 1 , 3. , 5. , -1 , , 0 ,,,, a 1 2 0, , , 1 , 3. , 5. , , , 0 ,,,, 10000 5.655266926611086E+003 1.00000000E+000 /A 20000 1.546876012953103E+003 1.00000000E+000 /B 30000 1.214404255817057E+003 1.00000000E+000 /C 200 -4.529363510130172E-005 1.00000000E+000 /-DJ 1100 -9.379955207347825E-004 1.00000000E+000 /-DJK 2000 -2.428674122462018E-004 1.00000000E+000 /-DK 40100 -1.101503648426658E-005 1.00000000E+000 /-dJ 41000 -6.090457489695447E-004 1.00000000E+000 /-dK 300 2.203675758332390E-012 1.00000000E+000 /HJ 1200 1.546010548657782E-009 1.00000000E+000 /HJK 2100 -7.823498185223998E-009 1.00000000E+000 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK 40200 1.342096744586918E-012 1.00000000E+000 /hJ 41100 7.410140424242283E-010 1.00000000E+000 /hJK 42000 7.050977633241241E-009 1.00000000E+000 /hK 400 2.188984420827637E-017 1.00000000E+000 /LJ 1300 -2.196265079124057E-015 1.00000000E+000 /LJJK 2200 -0.000000000000000E+000 1.00000000E-037 /LJK 3100 -4.484186449479893E-014 1.00000000E+000 /LKKJ 4000 4.351639345282517E-012 1.00000000E+000 /LK 10011 5.654615000175483E+003 1.00000000E+002 /(A2+A3)/2 -10022 5.654615000175483E+003 1.00000000E-037 10011 1.795826743227012E-002 1.00000000E+002 /(A2-A3)/2 -10022 -1.795826743227012E-002 1.00000000E-037 20011 1.548621156838389E+003 1.00000000E+001 /B 30011 1.216238171767941E+003 1.00000000E+001 /C 211 -4.599491822087226E-005 1.00000000E+000 /-DJ 1111 -9.471102518952553E-004 1.00000000E+000 /-DJK 2011 -2.423000000000000E-004 1.00000000E-037 /-DK 40111 -1.108367719540135E-005 1.00000000E+000 /-dJ 41011 -6.073130148725340E-004 1.00000000E+000 /-dK 311 1.165280080200444E-012 1.00000000E+000 /HJ 1211 1.391545777319904E-009 1.00000000E+000 /HJK 2111 -6.200280213766885E-009 1.00000000E+000 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 1.412564680486734E-012 1.00000000E-037 /hJ 41111 7.490692565699504E-010 1.00000000E+000 /hJK 42011 7.105525376158403E-009 1.00000000E-037 /hK 411 5.852408016122596E-017 1.00000000E-037 /LJ 1311 -2.085924726895259E-015 1.00000000E-037 /LJJK 2211 -0.000000000000000E+000 1.00000000E-037 /LJK 3111 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4011 4.467425100256513E-012 1.00000000E-037 /LK 20022 1.549725939986454E+003 1.00000000E+001 /B 30022 1.215222892339208E+003 1.00000000E+001 /C 222 -4.617155333978156E-005 1.00000000E+000 /-DJ 1122 -9.071082251053773E-004 1.00000000E+000 /-DJK 2022 -2.423000000000000E-004 1.00000000E-037 /-DK 40122 -1.136762124965837E-005 1.00000000E+000 /-dJ 41022 -6.121102325759791E-004 1.00000000E+000 /-dK 322 6.757888302813140E-013 1.00000000E+000 /HJ 1222 1.654612787999051E-009 1.00000000E+000 /HJK 2122 -9.063253388333277E-009 1.00000000E+000 /HKJ 3022 0.000000000000000E+000 1.00000000E-037 /HK 40222 1.412564680486734E-012 1.00000000E-037 /hJ 41122 6.729166442678364E-010 1.00000000E+000 /hJK 42022 7.105525376158403E-009 1.00000000E-037 /hK 422 5.852408016122596E-017 1.00000000E-037 /LJ 1322 -2.085924726895259E-015 1.00000000E-037 /LJJK 2222 0.000000000000000E+000 1.00000000E-037 /LJK 3122 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4022 4.467425100256513E-012 1.00000000E-037 /LK 11 4.350000000000000E+006 1.00000000E-037 /E22=145 -22 4.350000000000000E+006 1.00000000E-037 22 5.728489650970973E+005 1.00000000E+001 /E33-E22 200012 9.537280385451200E+003 5.00000000E+003 /Ga 200112 -4.585409645853475E-003 1.00000000E+000 /GaJ 201012 0.000000000000000E+000 1.00000000E-037 /GaK 200212 0.000000000000000E+000 1.00000000E-037 /GaJJ 202012 0.000000000000000E+000 1.00000000E-037 /GaJK 202012 0.000000000000000E+000 1.00000000E-037 /GaKK 210012 -4.074836208309883E-001 1.00000000E+000 /Fbc 210112 -0.000000000000000E+000 1.00000000E-037 /FbcJ 211012 -9.840653615365933E-006 1.00000000E+000 /FbcK ! !------------------------------------------------------------------------------ ! ! ! MICROWAVE AVG = 0.000010 MHz, IR AVG = 0.00000 ! MICROWAVE RMS = 0.032013 MHz, IR RMS = 0.00000 ! END OF ITERATION 1 OLD, NEW RMS ERROR= 0.64025 0.64025 ! ! distinct frequency lines in fit: 9761 ! distinct parameters of fit: 45 ! ! MICROWAVE lines fitted lines lines RMS RMS ERROR ! total dv=0 dv.ne.0 UNFITTD e>900 ! v"= 0 3827 3827 0 0 0 0.025547 0.51095 ! v"= 1 3001 2990 11 0 0 0.033680 0.67360 ! v"= 2 2933 2922 11 0 0 0.037337 0.74675 ! ---------------------------------------------------------------------------- ! total: 9761 9739 22 0 0 0.031993 0.63985 ! ! Benzonitrile: g.s. (00), v22 (11), nu33 (22) Thu Aug 09 00:00:12 2018 74 13687 22 0 0.0000E+000 2.0000E+002 1.0000E+000 1.0000000000 a 1 3 0, , , 1 , 5. , 3. , -1 , , 0 ,,,, a 1 1 0, , , 1 , 3. , 5. , -1 , , 0 ,,,, a 1 2 0, , , 1 , 3. , 5. , , , 0 ,,,, 10000 5.655266926611086E+003 1.00000000E+000 /A 20000 1.546876012953103E+003 1.00000000E+000 /B 30000 1.214404255817057E+003 1.00000000E+000 /C 200 -4.529363510130172E-005 1.00000000E+000 /-DJ 1100 -9.379955207347825E-004 1.00000000E+000 /-DJK 2000 -2.428674122462018E-004 1.00000000E+000 /-DK 40100 -1.101503648426658E-005 1.00000000E+000 /-dJ 41000 -6.090457489695447E-004 1.00000000E+000 /-dK 300 2.203675758332390E-012 1.00000000E+000 /HJ 1200 1.546010548657782E-009 1.00000000E+000 /HJK 2100 -7.823498185223998E-009 1.00000000E+000 /HKJ 3000 0.000000000000000E+000 1.00000000E-037 /HK 40200 1.342096744586918E-012 1.00000000E+000 /hJ 41100 7.410140424242283E-010 1.00000000E+000 /hJK 42000 7.050977633241241E-009 1.00000000E+000 /hK 400 2.188984420827637E-017 1.00000000E+000 /LJ 1300 -2.196265079124057E-015 1.00000000E+000 /LJJK 2200 -0.000000000000000E+000 1.00000000E-037 /LJK 3100 -4.484186449479893E-014 1.00000000E+000 /LKKJ 4000 4.351639345282517E-012 1.00000000E+000 /LK 10011 5.654615000175483E+003 1.00000000E+002 /(A2+A3)/2 -10022 5.654615000175483E+003 1.00000000E-037 10011 1.795826743227012E-002 1.00000000E+002 /(A2-A3)/2 -10022 -1.795826743227012E-002 1.00000000E-037 20011 1.548621156838389E+003 1.00000000E+001 /B 30011 1.216238171767941E+003 1.00000000E+001 /C 211 -4.599491822087226E-005 1.00000000E+000 /-DJ 1111 -9.471102518952553E-004 1.00000000E+000 /-DJK 2011 -2.423000000000000E-004 1.00000000E-037 /-DK 40111 -1.108367719540135E-005 1.00000000E+000 /-dJ 41011 -6.073130148725340E-004 1.00000000E+000 /-dK 311 1.165280080200444E-012 1.00000000E+000 /HJ 1211 1.391545777319904E-009 1.00000000E+000 /HJK 2111 -6.200280213766885E-009 1.00000000E+000 /HKJ 3011 -0.000000000000000E+000 1.00000000E-037 /HK 40211 1.412564680486734E-012 1.00000000E-037 /hJ 41111 7.490692565699504E-010 1.00000000E+000 /hJK 42011 7.105525376158403E-009 1.00000000E-037 /hK 411 5.852408016122596E-017 1.00000000E-037 /LJ 1311 -2.085924726895259E-015 1.00000000E-037 /LJJK 2211 -0.000000000000000E+000 1.00000000E-037 /LJK 3111 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4011 4.467425100256513E-012 1.00000000E-037 /LK 20022 1.549725939986454E+003 1.00000000E+001 /B 30022 1.215222892339208E+003 1.00000000E+001 /C 222 -4.617155333978156E-005 1.00000000E+000 /-DJ 1122 -9.071082251053773E-004 1.00000000E+000 /-DJK 2022 -2.423000000000000E-004 1.00000000E-037 /-DK 40122 -1.136762124965837E-005 1.00000000E+000 /-dJ 41022 -6.121102325759791E-004 1.00000000E+000 /-dK 322 6.757888302813140E-013 1.00000000E+000 /HJ 1222 1.654612787999051E-009 1.00000000E+000 /HJK 2122 -9.063253388333277E-009 1.00000000E+000 /HKJ 3022 0.000000000000000E+000 1.00000000E-037 /HK 40222 1.412564680486734E-012 1.00000000E-037 /hJ 41122 6.729166442678364E-010 1.00000000E+000 /hJK 42022 7.105525376158403E-009 1.00000000E-037 /hK 422 5.852408016122596E-017 1.00000000E-037 /LJ 1322 -2.085924726895259E-015 1.00000000E-037 /LJJK 2222 0.000000000000000E+000 1.00000000E-037 /LJK 3122 -4.276283050242267E-014 1.00000000E-037 /LKKJ 4022 4.467425100256513E-012 1.00000000E-037 /LK 11 4.350000000000000E+006 1.00000000E-037 /E22=145 -22 4.350000000000000E+006 1.00000000E-037 22 5.728489650970973E+005 1.00000000E+001 /E33-E22 200012 9.537280385451200E+003 5.00000000E+003 /Ga 200112 -4.585409645853475E-003 1.00000000E+000 /GaJ 201012 0.000000000000000E+000 1.00000000E-037 /GaK 200212 0.000000000000000E+000 1.00000000E-037 /GaJJ 202012 0.000000000000000E+000 1.00000000E-037 /GaJK 202012 0.000000000000000E+000 1.00000000E-037 /GaKK 210012 -4.074836208309883E-001 1.00000000E+000 /Fbc 210112 -0.000000000000000E+000 1.00000000E-037 /FbcJ 211012 -9.840653615365933E-006 1.00000000E+000 /FbcK ! !------------------------------------------------------------------------------ !------------------------------------------------------------------------------