NH2 Wed Mar 21 16:54:15 2001 ID= 16501 QSPINROT= 1305.0477 MIN, MAX QN= 0 23 MIN.LOG.STR= -9.000 MIN.LOG.STR(FRQ/300GHZ)**2= -7.500 MAX FREQ 50000.0 GHZ, TEMP= 300.00 1 2 1.82 / b dipole moment .VAR FILE TITLE :NH2 A-Reduktion, Tue Feb 27 11:52:17 2001 PARAMETERS - A.PRIORI ERROR 1 1 10099 7.1030202099469E+005 1.243813E-002 A 2 2 20099 3.8828922436132E+005 3.824582E-002 B 3 3 30099 2.4501372500394E+005 3.492341E-002 C 4 4 2099 -6.5974637951295E+002 7.298819E-003 -DelK 5 5 1199 1.2511426220762E+002 6.580090E-003 -DelNK 6 6 299 -3.1678557704533E+001 1.486817E-003 -DelN 7 7 41099 -2.9534345407508E+001 1.989379E-002 -delK 8 8 40199 -1.2707413641805E+001 7.254727E-004 -delN 9 9 3099 1.9881515248907E+000 1.167980E-003 PhiK 10 10 2199 -2.7790885563105E-001 1.788142E-003 PhiKN 11 11 1299 -4.9716023241680E-002 6.952770E-004 PhiNK 12 12 399 1.2826975158742E-002 5.160287E-005 PhiN 13 13 42099 5.1379366210435E-001 3.334627E-003 phiK 14 14 41199 -1.7343007173603E-002 3.543301E-004 phiNK 15 15 40299 6.4387989755837E-003 2.197442E-005 phiN 16 16 4099 -1.0294931747077E-002 1.207370E-004 LK 17 17 3199 3.4426830943850E-003 1.730441E-004 LKKN 18 18 2299 -9.2531116602924E-004 6.305026E-005 LNK 19 19 1399 6.3180838397341E-005 5.814815E-006 LNNK 20 20 499 -6.9003046538990E-006 3.982470E-007 LN 21 21 43099 -3.7611079603370E-003 1.328557E-004 lK 22 22 42199 8.9641516699474E-005 2.545310E-005 lKN 23 23 41299 1.8538587298359E-005 3.186174E-006 lNK 24 24 40399 -3.8079520864490E-006 1.804914E-007 lN 25 25 5099 4.1475381195113E-005 4.760307E-007 PK 26 26 4199 -2.5507824177849E-006 1.256272E-007 PKKKN 27 27 44099 6.7221701406227E-006 3.793875E-007 pK 28 28 6099 -1.6366302172051E-007 4.132073E-009 SK 29 29 7099 4.7300723372509E-010 1.949782E-011 TK 30 30 8099 -7.9472633515040E-013 4.519203E-014 UK 31 31 9099 5.7543479955813E-016 4.094125E-017 VK 32 32 10010099 -9.2678547636056E+003 2.712257E-002 eps.aa 33 33 10020099 -1.3543967577875E+003 2.346472E-002 eps.bb 34 34 10030099 1.2378507665793E+001 2.058095E-002 eps.cc 35 35 5001099 3.4074810397671E+001 9.691956E-003 Del(S)K 36 36 1001099 -3.5177056881442E+000 7.112800E-003 DelS_KN+NK 37 37 1001099 7.9431628913484E-001 9.952882E-002 Del(S)NK 38 37 -5000199 -7.9431628913484E-001 -1.000000 Del(S)NK 39 38 1000199 3.2138421666636E-001 1.129596E-003 Del(S)N 40 39 5040099 6.2549702864028E-001 9.238967E-003 del(S)K 41 40 1040099 1.6262570286001E-001 4.862914E-004 del(S)N 42 41 5002099 -1.9157622513922E-001 9.058496E-004 Phi(S)K 43 42 5001199 2.2586483778047E-002 5.059318E-004 Phi(S)NKK 44 43 1000299 -1.9551370627844E-004 2.165271E-005 Phi(S)N 45 44 5041099 -2.1883283901165E-002 1.564570E-003 phi(S)K 46 45 1040199 -1.2644479473020E-004 1.102029E-005 phi(S)N 47 46 5003099 8.9225457816583E-004 3.261586E-005 L(S)K 48 47 5004099 -2.7634848480639E-006 1.992449E-007 P(S)K 49 48 5005099 3.3348021280838E-009 3.379643E-010 S(S)K 50 49 120000000 2.8065484381280E+001 1.038957E-002 a_F(N) 51 50 120010000 -4.3174728980938E+001 1.643334E-002 Taa(N) 52 50 -120030000 4.3174728980938E+001 -1.000000 Tcc(N) 53 51 120020000 -4.4479085694755E+001 1.829455E-002 Tbb(N) 54 51 -120030000 4.4479085694755E+001 -1.000000 Tcc(N) 55 52 220010000 3.5680323256271E-001 2.844921E-002 Xaa(N) 56 52 -220030000 -3.5680323256271E-001 -1.000000 Xcc(N) 57 53 220020000 -3.8280485067006E+000 3.466141E-002 Xbb(N) 58 53 -220030000 3.8280485067006E+000 -1.000000 Xcc(N) 59 54 20010000 4.6278822216821E-001 7.306622E-003 Caa(N) 60 55 20020000 9.3017724206067E-002 5.127559E-003 Cbb(N) 61 56 20030000 1.0710157526912E-002 3.686949E-003 Ccc(N) 62 57 130000000 -6.7165679187530E+001 1.157934E-002 a_F(H) 63 57 -140000000 -6.7165679187530E+001 1.000000 a_F(H) 64 58 130010000 1.8358668152051E+001 2.205979E-002 Taa(H) 65 58 -140010000 1.8358668152051E+001 1.000000 Taa(H) 66 58 -130030000 -1.8358668152051E+001 -1.000000 Tcc(H) 67 58 -140030000 -1.8358668152051E+001 -1.000000 Tcc(H) 68 59 130020000 -1.3230461575976E+001 2.460124E-002 Tbb(H) 69 59 -140020000 -1.3230461575976E+001 1.000000 Tbb(H) 70 59 -130030000 1.3230461575976E+001 -1.000000 Tcc(H) 71 59 -140030000 1.3230461575976E+001 -1.000000 Tcc(H) 72 60 30010000 2.1221349651930E-001 9.874389E-003 Caa(H) 73 60 -40010000 2.1221349651930E-001 1.000000 Caa(H) 74 61 30020000 -6.8442686002039E-003 6.430239E-003 Cbb(H) 75 61 -40020000 -6.8442686002039E-003 1.000000 Cbb(H) 76 62 30030000 -2.4825879676211E-002 5.003703E-003 Ccc(H) 77 62 -40030000 -2.4825879676211E-002 1.000000 Ccc(N) 78 63 0 5.8269822599589E+001 1.037759E-002 E 78 parameters read, 63 independent parameters ENERGY SORT OF WANG SUB-BLOCKS I(TOT) FOR LAST 2 SPINS IS LAST QUANTUM BEFORE F PROLATE ROTOR V KMIN KMAX ESYMWT SPINS 0 0 25 -1 0.5 1.0 0.5 0.5 1 0 23 -1 0.5 BLOCK - WT - SYM - V - TSP - N - other quanta (rel. to F=0 ) 1 1 0 0 0 -2.5 -2.0 -1.0 1.0 1 1 0 0 2 -1.5 -1.0 0.0 1.0 1 1 0 0 3 -1.5 -1.0 -1.0 1.0 1 1 0 0 4 -1.5 -2.0 -1.0 1.0 1 1 0 0 7 -0.5 0.0 1.0 1.0 1 1 0 0 8 -0.5 0.0 0.0 1.0 1 1 0 0 9 -0.5 -1.0 0.0 1.0 1 1 0 0 10 -0.5 0.0 -1.0 1.0 1 1 0 0 11 -0.5 -1.0 -1.0 1.0 1 1 0 0 14 0.5 1.0 1.0 1.0 1 1 0 0 15 0.5 0.0 1.0 1.0 1 1 0 0 16 0.5 1.0 0.0 1.0 1 1 0 0 17 0.5 0.0 0.0 1.0 1 1 0 0 18 0.5 0.0 -1.0 1.0 1 1 0 0 20 1.5 2.0 1.0 1.0 1 1 0 0 21 1.5 1.0 1.0 1.0 1 1 0 0 22 1.5 1.0 0.0 1.0 1 1 0 0 23 2.5 2.0 1.0 1.0 2 1 1 0 1 -1.5 -1.0 0.0 0.0 2 1 1 0 5 -0.5 0.0 0.0 0.0 2 1 1 0 6 -0.5 -1.0 0.0 0.0 2 1 1 0 12 0.5 1.0 0.0 0.0 2 1 1 0 13 0.5 0.0 0.0 0.0 2 1 1 0 19 1.5 1.0 0.0 0.0 3 1 2 0 0 -2.5 -2.0 -1.0 1.0 3 1 2 0 2 -1.5 -1.0 0.0 1.0 3 1 2 0 3 -1.5 -1.0 -1.0 1.0 3 1 2 0 4 -1.5 -2.0 -1.0 1.0 3 1 2 0 7 -0.5 0.0 1.0 1.0 3 1 2 0 8 -0.5 0.0 0.0 1.0 3 1 2 0 9 -0.5 -1.0 0.0 1.0 3 1 2 0 10 -0.5 0.0 -1.0 1.0 3 1 2 0 11 -0.5 -1.0 -1.0 1.0 3 1 2 0 14 0.5 1.0 1.0 1.0 3 1 2 0 15 0.5 0.0 1.0 1.0 3 1 2 0 16 0.5 1.0 0.0 1.0 3 1 2 0 17 0.5 0.0 0.0 1.0 3 1 2 0 18 0.5 0.0 -1.0 1.0 3 1 2 0 20 1.5 2.0 1.0 1.0 3 1 2 0 21 1.5 1.0 1.0 1.0 3 1 2 0 22 1.5 1.0 0.0 1.0 3 1 2 0 23 2.5 2.0 1.0 1.0 4 1 3 0 1 -1.5 -1.0 0.0 0.0 4 1 3 0 5 -0.5 0.0 0.0 0.0 4 1 3 0 6 -0.5 -1.0 0.0 0.0 4 1 3 0 12 0.5 1.0 0.0 0.0 4 1 3 0 13 0.5 0.0 0.0 0.0 4 1 3 0 19 1.5 1.0 0.0 0.0 Maximum Dimension for Hamiltonian = 234 INITIAL Q = 1305.0477, NEW Q IS RELATIVE TO MIN.EGY.= -0.0000 NUMBER OF LINES = 18513 TEMPERATURE - Q(SPIN-ROT.) - log Q(SPIN-ROT.) 300.000 1305.0477 3.1156 225.000 849.8714 2.9294 150.000 465.8874 2.6683 75.000 168.9193 2.2277 37.500 63.6520 1.8038 18.750 28.4183 1.4536 9.375 19.1780 1.2828