* * * * * * * * * * * * * * * * * * * * * * * * * * * ANHARMONIC VCD AND IR SPECTRA * * * * M4 SUBROUTINE * * * * * * * * * * * * * * * * * * * * * * * * * INPUT : SMAT.SCR S - MATRIX C5.OUT CADPAC OUTPUT M4.OPT OPTIONS G.OUT Gaussian output FILE.X COORDINATES EIGEN.CUB ANHARMONIC WF CFI.SCR ANHARMONIC WF FILE.TTT ALTERNATIVE FOR POLDER FILE.TEN ALT. FOR DIPDER (to C5) OUTPUT : M4.TAB M4.OUT FILE M4.OPT FOUND: RAMAN LTT AD GEOMETRIES FGEO FGEO limit 1000.000000000000 cm-1 END M4.OPT read S-matrix from SMAT.SCR Wavefunction read from EIGEN.SCR NAT 3, modes 7 - 9 total dimension 56, number of states 56 number of syms 1, number of blocks 1 max excitation 100 Coordinates from FILE.X From FILE.TEN Dipole derivatives from FILE.TEN Original and basis harmonics: 7 1736.57 1736.57 8 3991.22 3991.22 9 4148.13 4148.13 PPQ symmetrized PPV symmetrized IIQ anti- symmetrized ------------ HARMONIC APPROXIMATION ------ MODE FREQUENCY D [D^2] R [D^2] ------------------------------------------- 7 1 1736.57 0.28282E-01 0.00000E+00 123.108km/mol 8 2 3991.22 0.29632E-03 0.00000E+00 2.965km/mol 9 3 4148.13 0.52275E-02 0.00000E+00 54.354km/mol -------------------------------------------- New basis for dipole firsts Current dipole derivatives: (squares) 7 0.87554E-02 0.00000E+00 8 0.91734E-04 0.00000E+00 9 0.16183E-02 0.00000E+00 TENQ.SCR found Second dipole derivatives from TENQ.SCR Second polarizability derivatives from TTTAQ.SCR All states Symmetry 1 eigenstates 1- 56 basis states 1- 56 state energy three most present bases and coefs [%]: 1 -57.9 1 97.69 3 2.04 29 0.12 1_0 2 1592.4 2 97.85 13 1.32 5 0.26 7_1 3 3190.2 5 94.58 8 1.84 3 1.26 7_2 4 3799.4 3 86.23 19 8.48 1 2.07 8_1 5 3931.4 4 90.76 51 7.78 49 0.49 9_1 6 4791.8 8 86.19 6 4.93 13 4.36 7_3 7 5422.2 13 85.27 15 6.44 8 4.24 7_1 8_1 8 5526.5 49 91.49 17 6.51 4 0.49 7_1 9_1 9 6392.9 6 76.60 9 7.66 7 7.21 7_4 10 7067.8 9 81.77 6 8.03 20 4.48 7_2 8_1 11 7140.5 11 92.63 52 5.36 12 0.91 7_2 9_1 12 7670.3 19 67.76 21 18.18 3 8.65 8_2 13 7789.8 51 68.50 23 18.20 4 7.79 8_1 9_1 14 7920.7 25 81.45 29 13.90 27 1.38 9_2 15 8181.9 7 70.21 14 17.87 6 8.89 7_5 16 8708.1 14 68.28 7 19.91 15 5.05 7_3 8_1 17 8731.2 50 93.16 18 3.63 17 2.15 7_3 9_1 18 9311.7 15 68.88 33 15.29 13 7.01 7_1 8_2 19 9405.0 17 70.39 53 16.31 49 6.82 7_1 8_1 9_1 20 9521.4 27 81.16 43 12.74 26 1.36 7_1 9_2 21 10284.0 10 78.85 20 16.29 14 1.91 7_4 8_1 22 10398.4 12 87.21 52 11.08 24 0.94 7_4 9_1 23 11007.2 20 64.20 10 16.80 22 10.24 7_2 8_2 24 11079.2 52 68.15 24 11.04 12 10.93 7_2 8_1 9_1 25 11122.6 26 85.36 30 10.18 27 1.34 7_2 9_2 26 11670.7 21 46.65 36 29.24 19 16.17 8_3 27 11804.5 23 44.96 55 28.58 51 13.97 8_2 9_1 28 11948.6 29 48.31 39 28.18 25 13.16 8_1 9_2 29 12011.3 31 65.41 56 22.42 51 5.37 9_3 30 12750.8 16 61.00 28 19.11 33 13.19 7_3 8_2 31 13075.2 18 70.31 53 19.00 35 4.84 7_3 8_1 9_1 32 13127.7 28 65.81 16 9.09 33 7.96 7_3 9_2 33 13478.3 33 37.88 16 20.98 34 16.06 7_1 8_3 34 13586.7 54 53.58 53 17.94 18 9.90 7_1 9_3 35 13716.6 54 24.76 53 22.66 18 14.62 7_1 9_3 36 13740.7 43 43.24 40 17.37 28 12.36 7_1 8_1 9_2 37 15782.4 32 62.17 24 24.15 55 3.70 7_2 9_3 38 15787.8 22 40.57 36 18.98 37 12.06 7_2 8_3 39 16225.5 22 23.79 36 19.45 37 17.94 7_2 8_3 40 16268.6 45 65.46 39 11.11 47 10.42 9_4 41 16287.2 55 31.54 38 23.86 23 18.57 8_3 9_1 42 16503.7 39 22.55 29 20.45 41 15.30 8_2 9_2 43 16521.1 56 36.14 42 21.80 31 14.76 8_1 9_3 44 16988.6 24 48.58 32 18.21 52 11.18 7_2 8_2 9_1 45 17008.2 30 52.02 22 15.33 26 5.92 7_2 8_1 9_2 46 18959.1 46 72.61 40 18.43 34 5.72 7_1 9_4 47 19784.2 44 43.35 35 40.21 54 9.62 7_1 8_1 9_3 48 19978.4 34 60.40 33 14.98 46 13.59 7_1 8_4 49 21561.9 35 36.24 44 36.07 53 17.40 7_1 8_3 9_1 50 21571.3 40 53.63 43 17.32 34 10.42 7_1 8_2 9_2 51 22395.6 48 79.29 42 16.19 38 3.58 9_5 52 23625.2 47 33.43 41 28.97 37 16.32 8_1 9_4 53 24737.1 38 43.06 42 16.01 55 13.65 8_4 9_1 54 25000.1 37 44.64 47 23.12 36 20.34 8_5 55 27356.1 42 38.01 38 20.61 55 15.51 8_2 9_3 56 27360.4 41 38.61 39 22.33 47 18.10 8_3 9_2 Fundamental only Symmetry 1 eigenstates 1- 56 basis states 1- 56 state energy three most present bases and coefs [%]: 2 1592.4 2 97.85 13 1.32 5 0.26 7_1 4 3799.4 3 86.23 19 8.48 1 2.07 8_1 5 3931.4 4 90.76 51 7.78 49 0.49 9_1 Ground state: 1 energy 0.00 total lowest 0.00 symmetry 1 ------- ANHARMONIC SPECTRAL PARAMETERS ------ D [Debye^2], R [Debye^2], w [cm^-1] Raman in relative units In brackets are given R and D calculated using first dipole derivatives only R after slash is from first magnetic and both electric Cut-off expansion limit: 0.134E-06 NHBIG = 56 w( 2) = 1650.34 D = 0.2917E-01( 0.2971E-01) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 120.681 Km/mol Main contribution from | 1> -> | 2> ( 95.59%) MOMENTS - EL/Q : 0.413637E-16 0.461162E-16 0.172374 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.358093E-18 -0.105492E-16 -0.157427E-02 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 3) = 3248.08 D = 0.1466E-03( 0.2489E-04) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 1.194 Km/mol Main contribution from | 1> -> | 5> ( 92.39%) MOMENTS - EL/Q : -0.334229E-18 0.988856E-17 -0.498865E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.309325E-17 0.376220E-17 0.170984E-01 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 4) = 3857.31 D = 0.1605E-03( 0.2904E-03) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 1.551 Km/mol Main contribution from | 1> -> | 3> ( 84.24%) MOMENTS - EL/Q : 0.109002E-16 0.112188E-15 0.170411E-01 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.693835E-18 -0.190718E-16 -0.437403E-02 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 5) = 3989.26 D = 0.4484E-02( 0.5303E-02) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 44.837 Km/mol Main contribution from | 1> -> | 4> ( 88.66%) MOMENTS - EL/Q : -0.958572E-17 0.728238E-01 -0.406505E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.522501E-19 -0.586234E-02 0.709003E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 6) = 4849.69 D = 0.7489E-08( 0.5175E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 8> ( 84.20%) MOMENTS - EL/Q : 0.214990E-18 -0.541825E-18 0.719383E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.198072E-18 -0.580972E-17 -0.632841E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 7) = 5480.13 D = 0.7508E-04( 0.2426E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 1.031 Km/mol Main contribution from | 1> -> | 13> ( 83.30%) MOMENTS - EL/Q : 0.245782E-18 -0.475066E-17 0.155744E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.218187E-17 -0.492429E-16 -0.102226E-01 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 8) = 5584.39 D = 0.5791E-03( 0.1670E-04) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 8.106 Km/mol Main contribution from | 1> -> | 49> ( 89.37%) MOMENTS - EL/Q : -0.537937E-18 0.408677E-02 0.157583E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.809880E-18 0.199769E-01 -0.284557E-16 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 9) = 6450.78 D = 0.1780E-06( 0.1591E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.003 Km/mol Main contribution from | 1> -> | 6> ( 74.83%) MOMENTS - EL/Q : -0.371956E-19 -0.981418E-18 -0.126132E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.634136E-19 0.489721E-18 -0.295802E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 10) = 7125.71 D = 0.6682E-07( 0.1324E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 9> ( 79.88%) MOMENTS - EL/Q : 0.896772E-19 0.483913E-18 0.363887E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.229742E-19 -0.390248E-17 -0.105394E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 11) = 7198.43 D = 0.1762E-05( 0.5058E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.032 Km/mol Main contribution from | 1> -> | 11> ( 90.49%) MOMENTS - EL/Q : -0.296045E-19 0.224909E-03 0.101880E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.303132E-19 -0.155226E-02 0.150799E-16 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 12) = 7728.23 D = 0.2535E-04( 0.2145E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.491 Km/mol Main contribution from | 1> -> | 19> ( 66.19%) MOMENTS - EL/Q : 0.826775E-18 0.791500E-17 0.146464E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.577081E-18 0.198730E-16 0.357005E-02 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 13) = 7847.69 D = 0.2212E-03( 0.5159E-04) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 4.351 Km/mol Main contribution from | 1> -> | 51> ( 66.91%) MOMENTS - EL/Q : 0.945461E-18 -0.718277E-02 -0.567441E-18 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.451758E-19 -0.768982E-02 0.126620E-16 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 14) = 7978.57 D = 0.3561E-05( 0.3289E-05) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.071 Km/mol Main contribution from | 1> -> | 25> ( 79.57%) MOMENTS - EL/Q : -0.853349E-18 -0.664957E-17 -0.181345E-02 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.511859E-18 0.285101E-16 -0.737267E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 15) = 8239.81 D = 0.7564E-07( 0.3422E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.002 Km/mol Main contribution from | 1> -> | 7> ( 68.59%) MOMENTS - EL/Q : 0.479853E-19 0.341046E-18 0.184984E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.146612E-19 0.321047E-18 0.900480E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 16) = 8765.94 D = 0.4794E-07( 0.1904E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 14> ( 66.71%) MOMENTS - EL/Q : 0.124078E-19 0.825562E-19 0.436391E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.245939E-19 0.978802E-19 0.175317E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 17) = 8789.12 D = 0.5249E-07( 0.2183E-10) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 50> ( 91.01%) MOMENTS - EL/Q : 0.615057E-21 -0.467266E-05 0.252413E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.676315E-20 -0.224435E-03 -0.170991E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 18) = 9369.64 D = 0.8927E-07( 0.1655E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.002 Km/mol Main contribution from | 1> -> | 15> ( 67.29%) MOMENTS - EL/Q : 0.749905E-19 0.332376E-19 0.406819E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.146474E-18 -0.177749E-17 -0.705602E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 19) = 9462.92 D = 0.8130E-05( 0.3779E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.193 Km/mol Main contribution from | 1> -> | 17> ( 68.76%) MOMENTS - EL/Q : -0.809213E-19 0.614768E-03 -0.321345E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.693621E-19 0.223654E-02 -0.116685E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 20) = 9579.29 D = 0.1658E-06( 0.1293E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.004 Km/mol Main contribution from | 1> -> | 27> ( 79.28%) MOMENTS - EL/Q : 0.437499E-19 -0.235390E-17 0.359523E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.108128E-18 -0.605383E-17 -0.766694E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 21) =10341.93 D = 0.3759E-07( 0.1396E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 10> ( 77.02%) MOMENTS - EL/Q : 0.303918E-19 0.126947E-18 0.118158E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.123532E-19 0.206369E-18 0.757229E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 22) =10456.25 D = 0.1008E-08( 0.2506E-10) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 12> ( 85.19%) MOMENTS - EL/Q : -0.658880E-21 0.500558E-05 -0.713559E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.984961E-21 0.267380E-04 -0.173313E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 23) =11065.07 D = 0.1327E-08( 0.3023E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 20> ( 62.71%) MOMENTS - EL/Q : 0.522893E-20 -0.266470E-18 0.173870E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.663660E-20 -0.629723E-18 -0.538136E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 24) =11137.11 D = 0.2255E-07( 0.1044E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 52> ( 66.58%) MOMENTS - EL/Q : 0.425320E-20 -0.323120E-04 -0.102265E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.583482E-20 -0.117848E-03 0.175657E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 25) =11180.46 D = 0.6781E-08( 0.9223E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 26> ( 83.39%) MOMENTS - EL/Q : -0.208170E-19 0.642886E-19 -0.960384E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.983237E-20 0.109154E-17 0.136924E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 26) =11728.59 D = 0.3967E-06( 0.1652E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.012 Km/mol Main contribution from | 1> -> | 21> ( 45.57%) MOMENTS - EL/Q : 0.709079E-19 -0.866717E-17 0.128543E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.101536E-18 -0.736038E-17 0.501265E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 27) =11862.40 D = 0.4354E-05( 0.8822E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.129 Km/mol Main contribution from | 1> -> | 23> ( 43.92%) MOMENTS - EL/Q : 0.123633E-18 -0.939256E-03 -0.691530E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.729384E-20 -0.114727E-02 0.243595E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 28) =12006.47 D = 0.7159E-06( 0.1756E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.022 Km/mol Main contribution from | 1> -> | 29> ( 47.20%) MOMENTS - EL/Q : -0.201650E-18 -0.622376E-17 -0.419061E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.170712E-19 -0.513917E-17 -0.427062E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 29) =12069.23 D = 0.3946E-05( 0.6423E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.119 Km/mol Main contribution from | 1> -> | 31> ( 63.89%) MOMENTS - EL/Q : 0.105493E-18 -0.801440E-03 -0.197392E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.634351E-21 -0.118489E-02 0.175293E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 30) =12808.70 D = 0.6287E-10( 0.2390E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 16> ( 59.59%) MOMENTS - EL/Q : -0.178792E-20 0.794055E-19 -0.154582E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.273352E-20 0.985056E-18 0.752917E-05 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 31) =13133.09 D = 0.7402E-07( 0.1037E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.002 Km/mol Main contribution from | 1> -> | 18> ( 68.68%) MOMENTS - EL/Q : 0.134024E-19 -0.101819E-03 0.138824E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.430247E-20 -0.170250E-03 0.936272E-18 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 32) =13185.63 D = 0.8493E-08( 0.7682E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 28> ( 64.29%) MOMENTS - EL/Q : 0.150157E-19 0.136863E-17 0.277158E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.103414E-19 0.831400E-18 0.644427E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 33) =13536.16 D = 0.8803E-09( 0.1689E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 33> ( 37.00%) MOMENTS - EL/Q : -0.134511E-19 -0.201794E-18 -0.410988E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.659044E-20 0.196153E-17 0.114285E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 34) =13644.62 D = 0.3355E-10( 0.1586E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 54> ( 52.34%) MOMENTS - EL/Q : -0.524250E-20 0.398278E-04 -0.141741E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.255036E-20 -0.456203E-04 0.516360E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 35) =13774.53 D = 0.2223E-06( 0.9009E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.008 Km/mol Main contribution from | 1> -> | 54> ( 24.18%) MOMENTS - EL/Q : 0.124938E-19 -0.949170E-04 -0.483776E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.945314E-20 -0.376579E-03 0.865643E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 36) =13798.59 D = 0.1690E-07( 0.5875E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 43> ( 42.24%) MOMENTS - EL/Q : -0.119475E-19 0.329641E-17 -0.766462E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.330715E-19 0.100957E-16 0.206641E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 37) =15840.24 D = 0.1459E-08( 0.3888E-10) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 32> ( 60.73%) MOMENTS - EL/Q : -0.820804E-21 0.623574E-05 0.186320E-16 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.305132E-22 0.319576E-04 -0.249837E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 38) =15845.72 D = 0.3301E-08( 0.3336E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 22> ( 39.63%) MOMENTS - EL/Q : -0.118353E-19 0.102358E-17 -0.182654E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.100673E-19 -0.389238E-17 -0.391876E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 39) =16283.38 D = 0.1960E-07( 0.3446E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 22> ( 23.24%) MOMENTS - EL/Q : -0.234356E-19 0.837256E-18 -0.586997E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.146939E-19 0.736520E-18 -0.813094E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 40) =16326.51 D = 0.1180E-08( 0.6927E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 45> ( 63.95%) MOMENTS - EL/Q : -0.614878E-20 -0.424856E-17 -0.263190E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.140648E-19 -0.120624E-16 0.606666E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 41) =16345.13 D = 0.1122E-06( 0.1889E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.005 Km/mol Main contribution from | 1> -> | 55> ( 30.81%) MOMENTS - EL/Q : 0.180890E-19 -0.137424E-03 0.923114E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.789350E-21 -0.197481E-03 -0.198452E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 42) =16561.55 D = 0.1011E-06( 0.4374E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.004 Km/mol Main contribution from | 1> -> | 39> ( 22.03%) MOMENTS - EL/Q : -0.812958E-19 -0.393667E-17 -0.209136E-03 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.131786E-20 -0.280844E-17 -0.108810E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 43) =16578.96 D = 0.4657E-06( 0.1061E-06) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.019 Km/mol Main contribution from | 1> -> | 56> ( 35.30%) MOMENTS - EL/Q : 0.428805E-19 -0.325768E-03 -0.585379E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.236798E-21 -0.356620E-03 0.251500E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 44) =17046.50 D = 0.8048E-07( 0.9345E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.003 Km/mol Main contribution from | 1> -> | 24> ( 47.46%) MOMENTS - EL/Q : 0.127243E-19 -0.966675E-04 -0.832168E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.986102E-21 -0.187026E-03 0.197894E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 45) =17066.08 D = 0.1803E-08( 0.3592E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 30> ( 50.81%) MOMENTS - EL/Q : -0.770490E-20 0.426051E-17 -0.599361E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.909426E-20 0.427276E-17 0.102402E-03 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 46) =19017.04 D = 0.9788E-09( 0.1732E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 46> ( 70.93%) MOMENTS - EL/Q : 0.117060E-19 0.219302E-18 0.416165E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.206581E-20 -0.115182E-16 -0.103305E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 47) =19842.11 D = 0.1514E-08( 0.1223E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 44> ( 42.35%) MOMENTS - EL/Q : -0.460238E-20 0.349648E-04 0.513570E-18 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.645135E-22 0.394841E-05 -0.636205E-18 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 48) =20036.34 D = 0.1847E-09( 0.1985E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 34> ( 59.01%) MOMENTS - EL/Q : -0.103420E-19 0.394727E-18 -0.445506E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.641845E-20 0.618712E-17 0.309599E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 49) =21619.82 D = 0.5390E-08( 0.9294E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 35> ( 35.41%) MOMENTS - EL/Q : 0.401284E-20 -0.304860E-04 0.163936E-17 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.177426E-20 -0.429297E-04 0.132591E-17 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 50) =21629.20 D = 0.1895E-08( 0.6056E-09) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 40> ( 52.39%) MOMENTS - EL/Q : 0.633417E-20 0.570784E-18 0.246081E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.429033E-20 0.881889E-17 0.189190E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 51) =22453.50 D = 0.9538E-08( 0.6042E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 48> ( 77.46%) MOMENTS - EL/Q : 0.102320E-19 -0.777334E-04 0.241479E-18 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.165307E-24 -0.199280E-04 -0.380317E-19 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 52) =23683.07 D = 0.4974E-08( 0.4653E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 47> ( 32.66%) MOMENTS - EL/Q : 0.229157E-19 -0.182589E-16 0.682135E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.369742E-21 -0.404295E-17 0.231435E-05 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 53) =24795.02 D = 0.3549E-08( 0.4487E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 38> ( 42.06%) MOMENTS - EL/Q : -0.881685E-20 0.669826E-04 -0.359159E-19 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: 0.299793E-21 -0.740863E-05 0.786105E-20 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 54) =25057.95 D = 0.8720E-10( 0.1220E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.000 Km/mol Main contribution from | 1> -> | 37> ( 43.61%) MOMENTS - EL/Q : 0.861786E-20 0.161980E-17 0.349221E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.482651E-20 0.494284E-18 -0.255843E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 55) =27413.98 D = 0.6714E-07( 0.3369E-07) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.005 Km/mol Main contribution from | 1> -> | 42> ( 37.13%) MOMENTS - EL/Q : 0.241601E-19 -0.183547E-03 0.121847E-18 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.357465E-21 -0.755727E-04 0.971883E-19 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 w( 56) =27418.32 D = 0.1457E-07( 0.9727E-08) R = 0.00( 0.00 / 0.00) RAMAN = 0.000 0.000 ( 0.0000) INT = 0.001 Km/mol Main contribution from | 1> -> | 41> ( 37.72%) MOMENTS - EL/Q : -0.404480E-19 0.125334E-17 -0.986244E-04 - MG/Q : 0.000000E+00 0.000000E+00 0.000000E+00 - EL/Q2: -0.113427E-20 -0.550563E-17 -0.220737E-04 - MG/Q2: 0.000000E+00 0.000000E+00 0.000000E+00 -------------------------------------------- - End of spectrum calculation - Equilibrium: Rotational constants Molecular mass: 18.0147 Center of mass: 0.0000000 0.0000000 0.0889202 Inertia tensor (a.u.) : 6.2590 0.0000 0.0000 0.0000 1.8232 0.0000 0.0000 0.0000 4.4358 ABC = 9.6181606 13.5713578 33.0192223 cm-1 = 288.3451998 406.8590715 989.8913816 GHz State averages: Symmetry 1 1 56 1 56 ********************************************************************** 1 state ( 0.000 cm-1): Normal mode averages : 7 0.00793 0.26258 8 -0.20623 0.27810 9 0.00000 0.25700 Averaged geometry X=X0+s/sqrt(w).: 8 0.00000000 0.00000000 0.10770869 1 0.00000000 0.79603016 -0.43438111 1 0.00000000 -0.79603016 -0.43438111 Rotational constants Molecular mass: 18.0147 Center of mass: 0.0000000 0.0000000 0.0889202 Inertia tensor (a.u.) : 6.4397 0.0000 0.0000 0.0000 1.8785 0.0000 0.0000 0.0000 4.5611 ABC = 9.3482541 13.1984333 32.0458616 cm-1 = 280.2536081 395.6790755 960.7107610 GHz Dipole moments atomic units debye equilibrium: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98378 0.98378 0.00000 0.00000 -2.50050 2.50050 with first-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98649 0.98649 0.00000 0.00000 -2.50741 2.50741 with first and second-derivative corrections: ux uy uz norm ux uy uz norm 0.00000 0.00000 -0.98043 0.98043 0.00000 0.00000 -2.49199 2.49199