!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Copyright statement: The material in this directory is made freely ! ! available to interested users. It may not be distributed further ! ! for the purpose of direct economic gains without my express written ! ! consent. ! ! ! ! Any use of this material is at the user's own risk, and I take no ! ! responsibility for problems, errors, failures or damages that might ! ! result from applications involving this material. ! ! ! ! KNUT FAEGRI, DEPT. OF CHEMISTRY, UNIVERSITY OF OSLO. ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ************************************************ * Basis set exponents and spinor * * expansion coefficients for the elements * * Fr, Ra and Rf -- 118 * ************************************************ Fr. Basis set. LATOMIC WEIGHT = 223.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.430819334953D+04 Family set (25,21,14:9,9:10) -2.430817590650E+04 17.4 mH s 5.445469093E+07 1.348452366E+07 4.126956971E+06 1.367732733E+06 4.843734761E+05 1.800629904E+05 6.984059726E+04 2.799041608E+04 1.149584880E+04 4.830578375E+03 2.085123065E+03 9.263851357E+02 4.215010893E+02 1.994520267E+02 9.743309673E+01 4.888992001E+01 2.470130015E+01 1.231757496E+01 6.119160384E+00 2.839811367E+00 1.292208953E+00 5.273326809E-01 2.118509606E-01 3.169981994E-02 1.558005833E-02 p 2.205907140E+07 4.330633461E+06 1.041846324E+06 2.854390584E+05 8.652078283E+04 2.861502708E+04 1.027664614E+04 3.994981947E+03 1.668215256E+03 7.392215227E+02 3.433221116E+02 1.652501330E+02 8.012487855E+01 4.044458941E+01 2.031220357E+01 1.009863725E+01 4.977024867E+00 2.289100275E+00 1.041998897E+00 3.684686925E-01 1.322131874E-01 d 1.149584880E+04 4.830578375E+03 2.085123065E+03 9.263851357E+02 4.215010893E+02 1.994520267E+02 9.743309673E+01 4.888992001E+01 2.470130015E+01 1.231757496E+01 6.119160384E+00 2.839811367E+00 1.292208953E+00 5.273326809E-01 f 7.392215227E+02 3.433221116E+02 1.652501330E+02 8.012487855E+01 4.044458941E+01 2.031220357E+01 1.009863725E+01 4.977024867E+00 2.289100275E+00 Large component for kappa = -1 1 2 3 4 5 6 7 1 3.6377386E-04 1.4695335E-04 7.1259086E-05 3.6500937E-05 1.7334513E-05 2 9.0978493E-04 3.6927561E-04 1.7919743E-04 9.1819767E-05 4.3607681E-05 3 1.9789183E-03 8.0785085E-04 3.9243200E-04 2.0108965E-04 9.5509781E-05 4 4.0497434E-03 1.6689682E-03 8.1191464E-04 4.1631326E-04 1.9774958E-04 5 8.2263846E-03 3.4311927E-03 1.6727731E-03 8.5781841E-04 4.0752574E-04 6 1.6684603E-02 7.0777050E-03 3.4592573E-03 1.7761021E-03 8.4390054E-04 7 3.4132344E-02 1.4776012E-02 7.2484306E-03 3.7219450E-03 1.7689089E-03 8 7.0034770E-02 3.1214558E-02 1.5381593E-02 7.9158171E-03 3.7630928E-03 9 1.3956954E-01 6.4920249E-02 3.2255477E-02 1.6609229E-02 7.9004187E-03 10 2.4671096E-01 1.2422608E-01 6.2599481E-02 3.2418161E-02 1.5433759E-02 11 3.2639504E-01 1.8651987E-01 9.6530398E-02 5.0152118E-02 2.3921054E-02 12 2.3341405E-01 1.2444991E-01 6.2456652E-02 3.2575366E-02 1.5498385E-02 13 4.9330456E-02 -2.5959725E-01 -2.0561309E-01 -1.1998188E-01 -5.8807510E-02 14 9.8309450E-04 -5.9678531E-01 -6.0842417E-01 -3.7550225E-01 -1.8769526E-01 15 -3.6926163E-04 -2.8278247E-01 -2.4472077E-01 -1.6410194E-01 -8.3503485E-02 16 4.2128525E-04 -1.7748305E-02 8.0801634E-01 9.0118509E-01 5.2447118E-01 17 -3.8803109E-04 -1.7941874E-03 5.5155886E-01 7.4616669E-01 4.7099110E-01 18 2.7297721E-04 1.0231053E-03 3.5190195E-02 -9.2399954E-01 -8.5485153E-01 19 -1.5751230E-04 -3.8284444E-04 7.3074363E-03 -7.1132130E-01 -1.0165121E+00 20 8.0710370E-05 1.7044221E-04 -3.4869044E-03 -2.6478382E-02 9.6506962E-01 21 -3.8433904E-05 -8.5422719E-05 1.4939967E-03 -7.4290017E-03 7.3625794E-01 22 1.5357419E-05 3.2556651E-05 -6.1670776E-04 2.8940055E-03 3.7808261E-03 23 -4.9097774E-06 -9.9336061E-06 2.0373362E-04 -8.9873594E-04 7.5435823E-03 24 1.4008877E-06 2.8863147E-06 -5.7248284E-05 2.7222067E-04 -2.2113380E-03 25 -7.8350579E-07 -1.6147831E-06 3.2012993E-05 -1.5275429E-04 1.2371376E-03 6 7 1 7.0121705E-06 1.7497257E-06 2 1.7639057E-05 4.4020239E-06 3 3.8638105E-05 9.6406391E-06 4 7.9987638E-05 1.9963566E-05 5 1.6488207E-04 4.1135394E-05 6 3.4134011E-04 8.5207375E-05 7 7.1583892E-04 1.7855307E-04 8 1.5220306E-03 3.8005006E-04 9 3.1983646E-03 7.9750289E-04 10 6.2423719E-03 1.5596852E-03 11 9.6971535E-03 2.4149014E-03 12 6.2389977E-03 1.5715771E-03 13 -2.3861417E-02 -6.0007982E-03 14 -7.7037751E-02 -1.9142253E-02 15 -3.3638776E-02 -8.6908205E-03 16 2.2023135E-01 5.5926511E-02 17 2.0744457E-01 5.0904425E-02 18 -4.0888786E-01 -1.0149952E-01 19 -5.3084276E-01 -1.4225445E-01 20 6.9530259E-01 1.9641617E-01 21 8.1251227E-01 2.2187981E-01 22 -7.2579215E-01 -2.2752880E-01 23 -7.6410631E-01 -4.5000182E-01 24 -3.1097353E-02 6.0452211E-01 25 1.2689325E-02 5.4695173E-01 Small component for kappa = -1 1 2 3 4 5 1 -4.2254375E-04 -1.7013662E-04 -8.2463381E-05 -4.2225584E-05 -2.0052700E-05 2 -1.4605016E-03 -5.8847271E-04 -2.8519101E-04 -1.4611360E-04 -6.9387069E-05 3 -3.0661437E-03 -1.2358540E-03 -5.9913534E-04 -3.0677605E-04 -1.4568865E-04 4 -6.0549295E-03 -2.4451288E-03 -1.1853664E-03 -6.0744648E-04 -2.8847198E-04 5 -1.1139131E-02 -4.5051514E-03 -2.1855383E-03 -1.1190827E-03 -5.3148001E-04 6 -1.9755753E-02 -8.0308485E-03 -3.8976597E-03 -1.9982796E-03 -9.4903548E-04 7 -3.3558970E-02 -1.3742916E-02 -6.6829381E-03 -3.4233590E-03 -1.6261009E-03 8 -5.4487063E-02 -2.2727630E-02 -1.1083494E-02 -5.6904894E-03 -2.7034060E-03 9 -8.1827868E-02 -3.5341891E-02 -1.7365473E-02 -8.9164376E-03 -4.2382629E-03 10 -1.0467901E-01 -4.8810065E-02 -2.4327866E-02 -1.2566617E-02 -5.9787048E-03 11 -9.7453390E-02 -5.1740260E-02 -2.6544234E-02 -1.3762093E-02 -6.5606122E-03 12 -4.8272201E-02 -2.4655557E-02 -1.2476624E-02 -6.5223715E-03 -3.1057593E-03 13 -7.0064668E-03 3.2804904E-02 2.5578184E-02 1.4879721E-02 7.2871686E-03 14 -9.9735693E-05 5.3573943E-02 5.3946791E-02 3.3216604E-02 1.6593375E-02 15 2.9601760E-05 1.7886959E-02 1.5505502E-02 1.0435100E-02 5.3169243E-03 16 -2.4130185E-05 7.9878751E-04 -3.5687727E-02 -3.9677568E-02 -2.3076135E-02 17 1.5873568E-05 5.5783959E-05 -1.7389003E-02 -2.3482823E-02 -1.4822561E-02 18 -8.2134978E-06 -2.2066183E-05 -7.8049999E-04 2.0489132E-02 1.8938907E-02 19 3.5873424E-06 5.5264875E-06 -1.1625594E-04 1.1129216E-02 1.5895028E-02 20 -1.3824237E-06 -1.5565123E-06 3.8048400E-05 2.8261026E-04 -1.0276467E-02 21 5.0700791E-07 4.8599585E-07 -1.1128659E-05 5.3265405E-05 -5.2905203E-03 22 -1.5929556E-07 -9.5962576E-08 2.9816345E-06 -1.3232355E-05 -1.7238214E-05 23 4.2467992E-08 1.0965849E-08 -6.4061632E-07 2.5963076E-06 -2.1984951E-05 24 -8.9894882E-09 1.7220160E-09 7.7020211E-08 -3.0093669E-07 2.4988756E-06 25 4.9139097E-09 -1.6402663E-09 -3.2556295E-08 1.1729737E-07 -9.8202473E-07 6 7 1 -8.1126910E-06 -2.0238831E-06 2 -2.8062935E-05 -7.0048366E-06 3 -5.8944264E-05 -1.4703548E-05 4 -1.1666082E-04 -2.9124138E-05 5 -2.1505146E-04 -5.3636466E-05 6 -3.8377043E-04 -9.5823260E-05 7 -6.5805422E-04 -1.6409801E-04 8 -1.0931516E-03 -2.7300679E-04 9 -1.7156716E-03 -4.2772609E-04 10 -2.4176652E-03 -6.0411512E-04 11 -2.6593173E-03 -6.6220862E-04 12 -1.2508566E-03 -3.1493006E-04 13 2.9558749E-03 7.4353149E-04 14 6.8097622E-03 1.6920151E-03 15 2.1435933E-03 5.5339974E-04 16 -9.6884905E-03 -2.4603613E-03 17 -6.5279699E-03 -1.6020125E-03 18 9.0570105E-03 2.2481546E-03 19 8.3004989E-03 2.2243010E-03 20 -7.4025825E-03 -2.0911224E-03 21 -5.8374692E-03 -1.5940880E-03 22 3.3308303E-03 1.0441484E-03 23 2.2226515E-03 1.3089566E-03 24 3.4996048E-05 -6.8019621E-04 25 -1.0012724E-05 -4.3145158E-04 Large component for kappa = 1 1 2 3 4 5 1 1.6787071E-04 8.6332082E-05 4.4106012E-05 2.0177063E-05 7.4135966E-06 2 4.9373580E-04 2.5395379E-04 1.2974660E-04 5.9360254E-05 2.1809352E-05 3 1.1802410E-03 6.0733418E-04 3.1032449E-04 1.4195950E-04 5.2162372E-05 4 2.6137236E-03 1.3460632E-03 6.8792459E-04 3.1479696E-04 1.1564974E-04 5 5.6482309E-03 2.9158232E-03 1.4910325E-03 6.8203592E-04 2.5066498E-04 6 1.2324504E-02 6.3906871E-03 3.2715463E-03 1.4983945E-03 5.5034504E-04 7 2.7855040E-02 1.4593585E-02 7.4894103E-03 3.4263046E-03 1.2601259E-03 8 6.4938437E-02 3.4573806E-02 1.7814855E-02 8.1811579E-03 3.0036095E-03 9 1.4651853E-01 8.0464578E-02 4.1777141E-02 1.9140935E-02 7.0503680E-03 10 2.8085961E-01 1.6024000E-01 8.4050783E-02 3.8857475E-02 1.4256910E-02 11 3.7354474E-01 2.1557438E-01 1.1320511E-01 5.1687603E-02 1.9126742E-02 12 2.5205887E-01 2.8583290E-02 -9.3022505E-03 -6.1829676E-03 -2.7970856E-03 13 5.3076982E-02 -4.4337147E-01 -3.6186191E-01 -1.8860078E-01 -7.0071860E-02 14 4.5165061E-04 -5.1688884E-01 -4.1960780E-01 -2.0551945E-01 -7.8757150E-02 15 3.6432371E-04 -1.3729188E-01 3.3728219E-01 2.5134790E-01 1.0588238E-01 16 -2.3475586E-04 -4.7348900E-03 7.1355208E-01 6.1200238E-01 2.4561013E-01 17 7.2472949E-05 -6.1232215E-04 2.0291815E-01 -1.5527660E-01 -8.6074330E-02 18 -2.3984538E-05 2.3901322E-04 5.6236286E-03 -8.0898290E-01 -5.2307683E-01 19 1.2645352E-05 -3.8914007E-05 3.8820438E-04 -2.6576968E-01 2.9608656E-02 20 -3.5157336E-06 1.4048333E-05 -1.0724319E-04 -8.1818657E-03 7.8806899E-01 21 1.0461501E-06 -4.1383726E-06 1.8611093E-05 2.0905266E-04 3.2606585E-01 Small component for kappa = 1 1 2 3 4 5 1 -6.1257645E-05 -3.1532732E-05 -1.6113226E-05 -7.3676090E-06 -2.7081219E-06 2 -1.9684108E-04 -1.0136679E-04 -5.1804306E-05 -2.3719555E-05 -8.7105477E-06 3 -4.8696940E-04 -2.5138188E-04 -1.2854354E-04 -5.8759525E-05 -2.1605534E-05 4 -1.1205272E-03 -5.7945185E-04 -2.9643404E-04 -1.3583251E-04 -4.9866273E-05 5 -2.5025487E-03 -1.3009023E-03 -6.6632788E-04 -3.0455777E-04 -1.1203340E-04 6 -5.4869229E-03 -2.8652596E-03 -1.4692633E-03 -6.7396854E-04 -2.4736901E-04 7 -1.1619503E-02 -6.1326056E-03 -3.1526794E-03 -1.4415869E-03 -5.3056991E-04 8 -2.3016390E-02 -1.2316983E-02 -6.3539824E-03 -2.9207123E-03 -1.0718700E-03 9 -4.0323400E-02 -2.2246250E-02 -1.1562000E-02 -5.2963219E-03 -1.9515321E-03 10 -5.6651796E-02 -3.2493518E-02 -1.7063057E-02 -7.8928853E-03 -2.8954729E-03 11 -5.3586189E-02 -3.1250008E-02 -1.6454280E-02 -7.5158762E-03 -2.7820757E-03 12 -2.4979736E-02 -2.8262409E-03 9.4700148E-04 6.2121649E-04 2.8207739E-04 13 -2.9336996E-03 3.2341872E-02 2.6282838E-02 1.3688587E-02 5.0849386E-03 14 5.3097743E-04 2.6880716E-02 2.1808030E-02 1.0686300E-02 4.0950362E-03 15 3.4565104E-04 5.0657973E-03 -1.2327625E-02 -9.1907442E-03 -3.8726182E-03 16 2.0362280E-04 1.2412224E-04 -1.8473356E-02 -1.5849723E-02 -6.3611720E-03 17 1.3444137E-04 1.1111656E-05 -3.6734165E-03 2.8278115E-03 1.5660061E-03 18 7.0081267E-05 -2.6658358E-06 -5.7198507E-05 9.9882921E-03 6.4569914E-03 19 5.2050200E-05 3.5732343E-07 5.7187173E-06 2.2149676E-03 -2.4549582E-04 20 2.2758721E-05 -3.7918860E-09 4.4921037E-06 4.1052140E-05 -3.9024313E-03 21 1.7596737E-05 3.8932922E-08 2.9841099E-06 -2.0829434E-07 -9.6697740E-04 Large component for kappa = -2 1 2 3 4 5 1 5.0506937E-07 2.7055524E-07 1.3936499E-07 6.2645088E-08 2.1814630E-08 2 3.1292268E-06 1.6736244E-06 8.6098811E-07 3.9181803E-07 1.3573691E-07 3 1.7122209E-05 9.1944972E-06 4.7382591E-06 2.1346732E-06 7.4271513E-07 4 8.6161511E-05 4.6298667E-05 2.3848445E-05 1.0838681E-05 3.7575079E-06 5 4.1147977E-04 2.2222796E-04 1.1467342E-04 5.1737397E-05 1.7993795E-05 6 1.8679738E-03 1.0118652E-03 5.2227827E-04 2.3727857E-04 8.2295158E-05 7 7.8144463E-03 4.2684801E-03 2.2086950E-03 9.9779047E-04 3.4697856E-04 8 2.9019117E-02 1.6040329E-02 8.3214519E-03 3.7840669E-03 1.3128987E-03 9 9.1151738E-02 5.1781832E-02 2.7060070E-02 1.2252806E-02 4.2629639E-03 10 2.2466358E-01 1.3310892E-01 7.0304575E-02 3.2138679E-02 1.1156305E-02 11 3.7609008E-01 2.3529288E-01 1.2619994E-01 5.7331117E-02 1.9994328E-02 12 3.3346574E-01 1.5474224E-01 7.2334642E-02 3.2755998E-02 1.1182723E-02 13 1.0476278E-01 -3.1278778E-01 -2.6097832E-01 -1.3454689E-01 -4.7362649E-02 14 2.1615479E-03 -5.9247276E-01 -5.1644223E-01 -2.5817092E-01 -9.2481710E-02 15 1.7499488E-03 -2.3240125E-01 1.0586655E-01 9.3930206E-02 3.8727397E-02 16 -1.1077086E-03 -1.4284822E-02 7.4572904E-01 6.1417646E-01 2.3383567E-01 17 5.3414977E-04 -1.2784191E-03 3.3422157E-01 1.1162968E-01 3.7113930E-02 18 -2.4456960E-04 6.0631919E-04 1.6827272E-02 -7.8059251E-01 -4.4131898E-01 19 1.0661800E-04 -1.7004007E-04 1.4944805E-03 -4.1968622E-01 -1.7811631E-01 20 -3.3698621E-05 6.0488981E-05 -5.0928921E-04 -2.3430464E-02 6.5901131E-01 21 1.0080532E-05 -1.8247467E-05 1.4161972E-04 1.0546967E-03 5.2919130E-01 Small component for kappa = -2 1 2 3 4 5 1 -9.7385912E-07 -5.2357995E-07 -2.7035126E-07 -1.1902250E-07 -4.1815443E-08 2 -6.0184557E-06 -3.2034598E-06 -1.6444278E-06 -7.5808988E-07 -2.6118119E-07 3 -2.9675814E-05 -1.5907408E-05 -8.1989354E-06 -3.6638225E-06 -1.2790101E-06 4 -1.2806011E-04 -6.8358252E-05 -3.5142004E-05 -1.6037307E-05 -5.5489450E-06 5 -4.9002032E-04 -2.6266374E-04 -1.3531517E-04 -6.0874247E-05 -2.1191323E-05 6 -1.6757431E-03 -8.9834348E-04 -4.6245982E-04 -2.1023925E-04 -7.2870201E-05 7 -5.0338615E-03 -2.7185868E-03 -1.4029180E-03 -6.3293556E-04 -2.2013457E-04 8 -1.3068408E-02 -7.1371509E-03 -3.6917806E-03 -1.6781901E-03 -5.8209409E-04 9 -2.8421639E-02 -1.5960245E-02 -8.3178272E-03 -3.7631404E-03 -1.3092020E-03 10 -4.8507443E-02 -2.8442460E-02 -1.4986494E-02 -6.8476210E-03 -2.3766607E-03 11 -5.6569857E-02 -3.5093873E-02 -1.8791333E-02 -8.5330516E-03 -2.9757630E-03 12 -3.5202433E-02 -1.6332236E-02 -7.6666418E-03 -3.4752453E-03 -1.1870064E-03 13 -7.7364811E-03 2.2685789E-02 1.8889876E-02 9.7352637E-03 3.4265198E-03 14 -1.1533283E-04 3.0771727E-02 2.6776432E-02 1.3382650E-02 4.7937064E-03 15 -6.4108838E-05 8.5683939E-03 -3.8629413E-03 -3.4309100E-03 -1.4151427E-03 16 2.8415595E-05 3.7173827E-04 -1.9335598E-02 -1.5916637E-02 -6.0594805E-03 17 -9.4946356E-06 2.3141409E-05 -6.0875881E-03 -2.0353130E-03 -6.7721298E-04 18 2.8878146E-06 -7.4098491E-06 -2.0772896E-04 9.6354487E-03 5.4469768E-03 19 -8.2685857E-07 1.3804360E-06 -1.2503054E-05 3.4956693E-03 1.4835464E-03 20 1.4508806E-07 -2.8696648E-07 2.5395148E-06 1.1604953E-04 -3.2636924E-03 21 -2.2618803E-08 4.9965313E-08 -4.2530105E-07 -3.1286618E-06 -1.5699106E-03 Large component for kappa = 2 1 2 3 1 5.4282814E-04 2.9581463E-04 1.2011711E-04 2 1.1327616E-03 6.1812383E-04 2.4725382E-04 3 5.4783011E-03 3.0080023E-03 1.2260886E-03 4 2.0843807E-02 1.1512666E-02 4.6385522E-03 5 7.4010396E-02 4.1516997E-02 1.6960044E-02 6 1.9988140E-01 1.1386201E-01 4.6207278E-02 7 3.6577008E-01 2.0505128E-01 8.4012098E-02 8 3.7120386E-01 1.4860690E-01 5.1755375E-02 9 1.5805157E-01 -2.2374734E-01 -1.2435952E-01 10 1.8554520E-02 -5.3223417E-01 -2.8723763E-01 11 8.4051989E-04 -3.3967391E-01 -6.3501508E-02 12 -1.2227585E-04 -5.4688425E-02 4.6012125E-01 13 6.8962482E-05 9.9166010E-04 5.3362090E-01 14 -1.7966703E-05 -3.0129661E-04 1.6754152E-01 Small component for kappa = 2 1 2 3 1 -1.9140118E-04 -1.0462095E-04 -4.2845983E-05 2 -4.9518611E-04 -2.7022349E-04 -1.0757526E-04 3 -1.7514462E-03 -9.6278347E-04 -3.9347007E-04 4 -5.3323488E-03 -2.9458348E-03 -1.1860768E-03 5 -1.3661192E-02 -7.6654991E-03 -3.1325058E-03 6 -2.6420303E-02 -1.5058380E-02 -6.1109183E-03 7 -3.4332333E-02 -1.9270713E-02 -7.8981454E-03 8 -2.4875318E-02 -9.9977284E-03 -3.4878866E-03 9 -7.4968898E-03 1.0697759E-02 5.9430853E-03 10 -5.9457920E-04 1.8008622E-02 9.7193914E-03 11 -4.2987483E-07 8.1058929E-03 1.5189838E-03 12 8.4047300E-06 8.8528335E-04 -7.4822753E-03 13 2.2180495E-06 -1.2045684E-05 -5.8548817E-03 14 1.4311624E-06 1.2270677E-06 -1.1740015E-03 Large component for kappa = -3 1 2 3 1 1.4109819E-04 7.7117118E-05 3.1385967E-05 2 6.0078592E-04 3.2830192E-04 1.2939150E-04 3 3.3597292E-03 1.8464627E-03 7.4826494E-04 4 1.6072885E-02 8.8837201E-03 3.5461011E-03 5 6.3455698E-02 3.5598496E-02 1.4414622E-02 6 1.8459313E-01 1.0541907E-01 4.2440741E-02 7 3.5684813E-01 2.0196793E-01 8.2124572E-02 8 3.8449083E-01 1.6725052E-01 6.0353461E-02 9 1.7533345E-01 -1.8935183E-01 -1.0672386E-01 10 2.2825701E-02 -5.2723824E-01 -2.8204110E-01 11 9.1622804E-04 -3.6746852E-01 -9.7359169E-02 12 -6.5191201E-05 -6.5412967E-02 4.2636622E-01 13 4.9078258E-05 9.5277852E-04 5.5389851E-01 14 -1.3676833E-05 -4.2050484E-04 1.9400236E-01 Small component for kappa = -3 1 2 3 1 -1.0506682E-04 -5.7296210E-05 -2.3414759E-05 2 -3.4029101E-04 -1.8540775E-04 -7.2854886E-05 3 -1.3266113E-03 -7.2711561E-04 -2.9476315E-04 4 -4.4563491E-03 -2.4566169E-03 -9.7977421E-04 5 -1.2207822E-02 -6.8324297E-03 -2.7655816E-03 6 -2.4848038E-02 -1.4161656E-02 -5.6988046E-03 7 -3.3853543E-02 -1.9132426E-02 -7.7777788E-03 8 -2.5954658E-02 -1.1291796E-02 -4.0771361E-03 9 -8.4278782E-03 9.0564824E-03 5.1038352E-03 10 -7.7529877E-04 1.7856513E-02 9.5492902E-03 11 -2.1836000E-05 8.7779939E-03 2.3267456E-03 12 1.0270754E-06 1.0645510E-03 -6.9348185E-03 13 -5.2367933E-07 -1.0427479E-05 -6.0783718E-03 14 9.1249430E-08 2.9392414E-06 -1.3600484E-03 Large component for kappa = 3 1 1 1.1677515E-03 2 4.3423725E-03 3 2.3130632E-02 4 7.7930066E-02 5 1.9753415E-01 6 3.4315894E-01 7 3.6975852E-01 8 2.2510776E-01 9 5.9892657E-02 Small component for kappa = 3 1 1 -2.9060222E-04 2 -8.2827349E-04 3 -3.1345646E-03 4 -7.5197249E-03 5 -1.3642936E-02 6 -1.6871964E-02 7 -1.2838691E-02 8 -5.4917953E-03 9 -9.8935881E-04 Large component for kappa = -4 1 1 9.0403230E-04 2 3.8467577E-03 3 2.1230803E-02 4 7.4408641E-02 5 1.9191531E-01 6 3.3898117E-01 7 3.7307598E-01 8 2.3205394E-01 9 6.4248402E-02 Small component for kappa = -4 1 1 -2.5254046E-04 2 -7.5754663E-04 3 -2.9390569E-03 4 -7.2354527E-03 5 -1.3315865E-02 6 -1.6702799E-02 7 -1.2972794E-02 8 -5.6672377E-03 9 -1.0641760E-03 Ra. Basis set. ATOMIC WEIGHT = 226.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.502818780985D+04 Family set (25,21,14:9,9:10) -2.502817080236E+04 17.0 mH Family set (25,21,14:9,9:10) s 5.461591361E+07 1.364431063E+07 4.219580991E+06 1.412175855E+06 5.045244244E+05 1.889148130E+05 7.370167887E+04 2.966555882E+04 1.221905305E+04 5.143374799E+03 2.222378043E+03 9.880704862E+02 4.497383693E+02 2.127046923E+02 1.038939658E+02 5.216554317E+01 2.645233403E+01 1.323280537E+01 6.604431701E+00 3.098175162E+00 1.430500569E+00 5.970985075E-01 2.539563917E-01 4.776955124E-02 2.061420013E-02 p 2.290299596E+07 4.560028174E+06 1.106448313E+06 3.048367850E+05 9.271006668E+04 3.070198289E+04 1.101929215E+04 4.275164474E+03 1.780815834E+03 7.873961575E+02 3.650466465E+02 1.754953601E+02 8.515822369E+01 4.300080598E+01 2.162348424E+01 1.078370348E+01 5.342114420E+00 2.471312932E+00 1.139098086E+00 4.183576908E-01 1.563284906E-01 d 1.221905305E+04 5.143374799E+03 2.222378043E+03 9.880704862E+02 4.497383693E+02 2.127046923E+02 1.038939658E+02 5.216554317E+01 2.645233403E+01 1.323280537E+01 6.604431701E+00 3.098175162E+00 1.430500569E+00 5.970985075E-01 f 7.873961575E+02 3.650466465E+02 1.754953601E+02 8.515822369E+01 4.300080598E+01 2.162348424E+01 1.078370348E+01 5.342114420E+00 2.471312932E+00 Large component for kappa = -1 1 2 3 4 5 1 3.8302950E-04 1.5552267E-04 7.5519842E-05 3.8795017E-05 1.8608865E-05 2 9.4912143E-04 3.8722948E-04 1.8817573E-04 9.6697457E-05 4.6386823E-05 3 2.0424996E-03 8.3808223E-04 4.0768948E-04 2.0951240E-04 1.0050718E-04 4 4.1342116E-03 1.7125450E-03 8.3430098E-04 4.2902073E-04 2.0584355E-04 5 8.3100686E-03 3.4836140E-03 1.7007075E-03 8.7467853E-04 4.1968621E-04 6 1.6673374E-02 7.1089101E-03 3.4795057E-03 1.7916115E-03 8.5990741E-04 7 3.3762707E-02 1.4688145E-02 7.2153182E-03 3.7157992E-03 1.7835296E-03 8 6.8681803E-02 3.0756201E-02 1.5176977E-02 7.8326077E-03 3.7616107E-03 9 1.3617273E-01 6.3557397E-02 3.1613660E-02 1.6326128E-02 7.8420651E-03 10 2.4099350E-01 1.2140698E-01 6.1220669E-02 3.1786381E-02 1.5289592E-02 11 3.2329911E-01 1.8376598E-01 9.5049511E-02 4.9514852E-02 2.3838693E-02 12 2.4025129E-01 1.3067630E-01 6.6055268E-02 3.4548158E-02 1.6648446E-02 13 5.5599205E-02 -2.3729512E-01 -1.8828303E-01 -1.1012166E-01 -5.4635295E-02 14 9.3394152E-04 -5.9334920E-01 -5.9629778E-01 -3.6790388E-01 -1.8531634E-01 15 -2.7942671E-05 -3.0322089E-01 -2.8773968E-01 -1.9477567E-01 -1.0130035E-01 16 1.6601566E-04 -2.1469106E-02 7.7440894E-01 8.5306676E-01 5.0225418E-01 17 -2.1631891E-04 -2.2711142E-03 5.8874632E-01 8.1541666E-01 5.1732026E-01 18 1.6593888E-04 1.3582437E-03 4.5076640E-02 -8.6477828E-01 -7.9530066E-01 19 -9.8529400E-05 -5.9128378E-04 7.5956906E-03 -7.6721946E-01 -1.1055952E+00 20 5.2740638E-05 2.8938240E-04 -3.7560696E-03 -3.6741117E-02 9.0424816E-01 21 -2.6314691E-05 -1.4737903E-04 1.6919316E-03 -7.9184129E-03 8.0166510E-01 22 1.1148184E-05 6.0548018E-05 -7.4474588E-04 3.3349126E-03 1.0703616E-02 23 -3.8386908E-06 -2.0333861E-05 2.6536131E-04 -1.1319959E-03 8.4362209E-03 24 1.0090359E-06 5.3909615E-06 -6.8716144E-05 3.1651031E-04 -2.3276449E-03 25 -4.7453390E-07 -2.5331275E-06 3.2367280E-05 -1.4919469E-04 1.1109158E-03 6 7 1 7.8392359E-06 2.3050561E-06 2 1.9540030E-05 5.7457462E-06 3 4.2342491E-05 1.2450293E-05 4 8.6709416E-05 2.5497514E-05 5 1.7682809E-04 5.1993246E-05 6 3.6222345E-04 1.0651922E-04 7 7.5160876E-04 2.2099023E-04 8 1.5845037E-03 4.6599215E-04 9 3.3059617E-03 9.7198055E-04 10 6.4407792E-03 1.8945190E-03 11 1.0061889E-02 2.9577150E-03 12 6.9885759E-03 2.0588982E-03 13 -2.3101480E-02 -6.8109131E-03 14 -7.9182129E-02 -2.3295434E-02 15 -4.2820842E-02 -1.2695129E-02 16 2.2000144E-01 6.5307443E-02 17 2.3678680E-01 7.0035703E-02 18 -3.9618368E-01 -1.1856648E-01 19 -6.0544112E-01 -1.8730595E-01 20 6.8303453E-01 2.2255013E-01 21 9.1820566E-01 3.1789378E-01 22 -7.1223884E-01 -2.9893214E-01 23 -8.0907470E-01 -5.4910479E-01 24 -3.1650736E-02 6.8667429E-01 25 1.0149800E-02 5.2634155E-01 Small component for kappa = -1 1 2 3 4 5 1 -4.3912860E-04 -1.7771100E-04 -8.6253423E-05 -4.4294514E-05 -2.1245011E-05 2 -1.5111938E-03 -6.1201571E-04 -2.9701955E-04 -1.5260802E-04 -7.3205112E-05 3 -3.1416698E-03 -1.2727087E-03 -6.1785205E-04 -3.1727955E-04 -1.5217557E-04 4 -6.1580439E-03 -2.4995678E-03 -1.2134815E-03 -6.2362415E-04 -2.9916614E-04 5 -1.1247124E-02 -4.5716333E-03 -2.2208199E-03 -1.1404657E-03 -5.4700104E-04 6 -1.9833314E-02 -8.1029435E-03 -3.9382079E-03 -2.0247825E-03 -9.7144375E-04 7 -3.3538486E-02 -1.3797854E-02 -6.7183589E-03 -3.4515526E-03 -1.6556502E-03 8 -5.4320693E-02 -2.2750502E-02 -1.1108749E-02 -5.7192831E-03 -2.7449704E-03 9 -8.1628909E-02 -3.5335172E-02 -1.7377783E-02 -8.9482813E-03 -4.2949278E-03 10 -1.0504821E-01 -4.8927825E-02 -2.4396564E-02 -1.2633775E-02 -6.0728787E-03 11 -9.9519957E-02 -5.2448674E-02 -2.6882723E-02 -1.3973711E-02 -6.7237223E-03 12 -5.1350446E-02 -2.6637025E-02 -1.3550061E-02 -7.1000191E-03 -3.4233656E-03 13 -8.1745162E-03 3.0843294E-02 2.4081010E-02 1.4039753E-02 6.9602922E-03 14 -9.7684268E-05 5.4977053E-02 5.4542609E-02 3.3568696E-02 1.6897973E-02 15 5.8450278E-06 1.9811429E-02 1.8780664E-02 1.2742838E-02 6.6320983E-03 16 -1.1735793E-05 9.9694325E-04 -3.5314851E-02 -3.8773561E-02 -2.2812282E-02 17 1.0061482E-05 7.4427720E-05 -1.9208321E-02 -2.6549752E-02 -1.6842458E-02 18 -5.6875642E-06 -3.1295449E-05 -1.0372867E-03 1.9871687E-02 1.8257744E-02 19 2.6228056E-06 9.5088089E-06 -1.2554617E-04 1.2470976E-02 1.7959843E-02 20 -1.0868667E-06 -3.1287671E-06 4.2802639E-05 4.0945791E-04 -1.0056720E-02 21 4.3101644E-07 1.0593483E-06 -1.3245870E-05 5.9761761E-05 -6.0609845E-03 22 -1.4999890E-07 -2.6892217E-07 3.8211695E-06 -1.6240206E-05 -5.2143186E-05 23 4.5106557E-08 5.4563780E-08 -9.0774398E-07 3.5868178E-06 -2.6921793E-05 24 -9.7603941E-09 -4.5990609E-09 1.1063131E-07 -4.3178194E-07 3.2283454E-06 25 4.5721121E-09 8.5138295E-10 -3.7118028E-08 1.3258305E-07 -1.0144702E-06 6 7 1 -8.9506345E-06 -2.6317236E-06 2 -3.0833369E-05 -9.0669288E-06 3 -6.4115540E-05 -1.8851280E-05 4 -1.2599784E-04 -3.7052434E-05 5 -2.3048454E-04 -6.7765082E-05 6 -4.0911139E-04 -1.2031278E-04 7 -6.9770981E-04 -2.0512774E-04 8 -1.1559785E-03 -3.3997253E-04 9 -1.8104377E-03 -5.3225289E-04 10 -2.5576820E-03 -7.5232724E-04 11 -2.8376814E-03 -8.3411587E-04 12 -1.4375653E-03 -4.2349135E-04 13 2.9420695E-03 8.6742998E-04 14 7.2192143E-03 2.1238382E-03 15 2.8048385E-03 8.3148679E-04 16 -9.9907860E-03 -2.9657215E-03 17 -7.7084532E-03 -2.2799890E-03 18 9.0932618E-03 2.7212508E-03 19 9.8346549E-03 3.0425198E-03 20 -7.5949936E-03 -2.4745765E-03 21 -6.9408374E-03 -2.4029710E-03 22 3.4781143E-03 1.4597272E-03 23 2.5767503E-03 1.7487635E-03 24 4.3725264E-05 -9.4846232E-04 25 -9.2129411E-06 -4.7758399E-04 Large component for kappa = 1 1 2 3 4 5 1 1.7261250E-04 8.8909948E-05 4.5574283E-05 2.1102234E-05 8.1936377E-06 2 5.0737484E-04 2.6137899E-04 1.3398460E-04 6.2044495E-05 2.4089623E-05 3 1.2059100E-03 6.2150955E-04 3.1862510E-04 1.4752909E-04 5.7285609E-05 4 2.6533278E-03 1.3685728E-03 7.0174961E-04 3.2502618E-04 1.2618784E-04 5 5.6920329E-03 2.9426799E-03 1.5097530E-03 6.9900033E-04 2.7147451E-04 6 1.2311026E-02 6.3922996E-03 3.2830384E-03 1.5219008E-03 5.9074338E-04 7 2.7542641E-02 1.4444202E-02 7.4367786E-03 3.4436205E-03 1.3382686E-03 8 6.3617130E-02 3.3894056E-02 1.7518444E-02 8.1424066E-03 3.1595328E-03 9 1.4293952E-01 7.8477152E-02 4.0868060E-02 1.8951501E-02 7.3755982E-03 10 2.7518296E-01 1.5686829E-01 8.2497202E-02 3.8598028E-02 1.4970527E-02 11 3.7228040E-01 2.1519393E-01 1.1345866E-01 5.2456254E-02 2.0499940E-02 12 2.6002315E-01 4.2055906E-02 -4.5846404E-04 -1.9556659E-03 -1.2748981E-03 13 5.8248970E-02 -4.2501973E-01 -3.4770708E-01 -1.8360120E-01 -7.2219362E-02 14 6.7446646E-04 -5.2774631E-01 -4.3520895E-01 -2.1748847E-01 -8.7963311E-02 15 4.5521730E-04 -1.5008020E-01 3.0291376E-01 2.3236517E-01 1.0407055E-01 16 -2.8949045E-04 -5.4977343E-03 7.2220596E-01 6.2745963E-01 2.6830540E-01 17 9.9970153E-05 -8.0357857E-04 2.2178550E-01 -1.1959408E-01 -7.5681013E-02 18 -3.7549479E-05 3.3031885E-04 6.6846910E-03 -8.1757064E-01 -5.6512000E-01 19 1.8986797E-05 -7.7146834E-05 5.0476687E-04 -2.7997887E-01 1.5202348E-02 20 -5.7295227E-06 2.7143324E-05 -1.6445150E-04 -9.3172983E-03 8.1723260E-01 21 1.7074397E-06 -7.9204532E-06 3.7863183E-05 4.1113113E-04 3.0675018E-01 Small component for kappa = 1 1 2 3 4 5 1 -6.3522545E-05 -3.2748895E-05 -1.6790627E-05 -7.7706818E-06 -3.0182961E-06 2 -2.0380544E-04 -1.0512070E-04 -5.3900606E-05 -2.4979314E-05 -9.6944413E-06 3 -5.0100115E-04 -2.5900914E-04 -1.3288702E-04 -6.1484308E-05 -2.3888895E-05 4 -1.1435266E-03 -5.9227780E-04 -3.0399265E-04 -1.4098817E-04 -5.4702552E-05 5 -2.5322224E-03 -1.3181737E-03 -6.7743712E-04 -3.1340427E-04 -1.2181867E-04 6 -5.5086627E-03 -2.8809971E-03 -1.4821616E-03 -6.8815068E-04 -2.6694781E-04 7 -1.1600966E-02 -6.1301851E-03 -3.1619337E-03 -1.4634077E-03 -5.6909983E-04 8 -2.2922511E-02 -1.2279122E-02 -6.3543126E-03 -2.9563478E-03 -1.1467432E-03 9 -4.0231363E-02 -2.2193563E-02 -1.1570121E-02 -5.3642901E-03 -2.0883985E-03 10 -5.6979802E-02 -3.2658488E-02 -1.7194892E-02 -8.0497454E-03 -3.1217171E-03 11 -5.4930569E-02 -3.2085868E-02 -1.6962011E-02 -7.8453844E-03 -3.0669159E-03 12 -2.6553181E-02 -4.3414913E-03 3.4299458E-05 1.8948826E-04 1.2785787E-04 13 -3.3874345E-03 3.1954017E-02 2.6021294E-02 1.3729409E-02 5.3994393E-03 14 5.5506271E-04 2.8297266E-02 2.3315274E-02 1.1655732E-02 4.7141159E-03 15 3.6485156E-04 5.7136496E-03 -1.1412098E-02 -8.7595752E-03 -3.9243664E-03 16 2.1770189E-04 1.4833020E-04 -1.9320247E-02 -1.6790859E-02 -7.1802189E-03 17 1.4320647E-04 1.4906334E-05 -4.1610939E-03 2.2568065E-03 1.4262631E-03 18 7.4627691E-05 -4.0968011E-06 -7.2709088E-05 1.0488347E-02 7.2481749E-03 19 5.5952827E-05 6.0962122E-07 5.2813258E-06 2.4396809E-03 -1.3107524E-04 20 2.3398938E-05 -1.1997769E-07 4.9599161E-06 4.9702696E-05 -4.3121156E-03 21 2.0462955E-05 1.9035771E-08 3.4296552E-06 -8.5347731E-07 -9.8910420E-04 Large component for kappa = -2 1 2 3 4 5 1 5.0932448E-07 2.7353321E-07 1.4148593E-07 6.4464489E-08 2.3939718E-08 2 3.0984708E-06 1.6618057E-06 8.5810053E-07 3.9579666E-07 1.4635236E-07 3 1.6725823E-05 9.0046781E-06 4.6593852E-06 2.1277724E-06 7.8961135E-07 4 8.3116275E-05 4.4784554E-05 2.3155976E-05 1.0666432E-05 3.9465148E-06 5 3.9272458E-04 2.1264484E-04 1.1017245E-04 5.0384979E-05 1.8691792E-05 6 1.7694587E-03 9.6109025E-04 4.9796722E-04 2.2929875E-04 8.4872123E-05 7 7.3820874E-03 4.0421218E-03 2.0999306E-03 9.6160295E-04 3.5670677E-04 8 2.7467073E-02 1.5214777E-02 7.9224622E-03 3.6513368E-03 1.3519723E-03 9 8.6839998E-02 4.9387737E-02 2.5904767E-02 1.1889560E-02 4.4125837E-03 10 2.1670336E-01 1.2840821E-01 6.8038398E-02 3.1518904E-02 1.1677519E-02 11 3.7104409E-01 2.3222011E-01 1.2501904E-01 5.7586344E-02 2.1418738E-02 12 3.4189523E-01 1.6731684E-01 8.0626830E-02 3.7136403E-02 1.3592219E-02 13 1.1444965E-01 -2.8566681E-01 -2.4091646E-01 -1.2620967E-01 -4.7513677E-02 14 3.2468433E-03 -5.9699255E-01 -5.2355907E-01 -2.6627572E-01 -1.0173420E-01 15 1.9058626E-03 -2.5246841E-01 6.1158104E-02 6.8124718E-02 3.1093255E-02 16 -1.2229729E-03 -1.7084555E-02 7.4182620E-01 6.1794030E-01 2.5282208E-01 17 6.0325710E-04 -1.5440763E-03 3.6159409E-01 1.5757222E-01 5.9335309E-02 18 -2.8358582E-04 7.4901261E-04 2.0853014E-02 -7.7665310E-01 -4.7419496E-01 19 1.2717459E-04 -2.3634886E-04 1.4479074E-03 -4.4183036E-01 -2.1505232E-01 20 -4.1810013E-05 8.5473739E-05 -5.4563855E-04 -2.6486442E-02 6.9517432E-01 21 1.2495058E-05 -2.5555526E-05 1.5853483E-04 1.4065421E-03 5.1086783E-01 Small component for kappa = -2 1 2 3 4 5 1 -9.7006308E-07 -5.2268400E-07 -2.7121578E-07 -1.2101814E-07 -4.5278074E-08 2 -5.9233433E-06 -3.1624473E-06 -1.6286515E-06 -7.6105539E-07 -2.8010896E-07 3 -2.8924450E-05 -1.5542868E-05 -8.0461724E-06 -3.6442898E-06 -1.3562033E-06 4 -1.2397622E-04 -6.6366433E-05 -3.4241545E-05 -1.5839110E-05 -5.8505946E-06 5 -4.7266882E-04 -2.5400684E-04 -1.3139651E-04 -5.9914173E-05 -2.2244364E-05 6 -1.6153763E-03 -8.6827547E-04 -4.4865476E-04 -2.0673113E-04 -7.6474755E-05 7 -4.8661372E-03 -2.6339467E-03 -1.3646405E-03 -6.2404446E-04 -2.3151326E-04 8 -1.2702696E-02 -6.9505606E-03 -3.6082994E-03 -1.6623913E-03 -6.1536469E-04 9 -2.7860717E-02 -1.5658136E-02 -8.1900457E-03 -3.7557088E-03 -1.3937659E-03 10 -4.8186874E-02 -2.8248976E-02 -1.4930712E-02 -6.9132422E-03 -2.5609097E-03 11 -5.7495711E-02 -3.5669402E-02 -1.9169300E-02 -8.8257531E-03 -3.2824573E-03 12 -3.7186115E-02 -1.8173612E-02 -8.7851228E-03 -4.0494841E-03 -1.4826544E-03 13 -8.7147702E-03 2.1335511E-02 1.7957396E-02 9.4042492E-03 3.5399024E-03 14 -1.7783309E-04 3.1966162E-02 2.7982797E-02 1.4228003E-02 5.4357259E-03 15 -7.2157019E-05 9.6048182E-03 -2.2877003E-03 -2.5597459E-03 -1.1693901E-03 16 3.2496837E-05 4.5921322E-04 -1.9875163E-02 -1.6547219E-02 -6.7694851E-03 17 -1.1155324E-05 2.9113471E-05 -6.8234874E-03 -2.9751752E-03 -1.1208551E-03 18 3.5031541E-06 -9.5876498E-06 -2.6753934E-04 9.9609228E-03 6.0810845E-03 19 -1.0418073E-06 2.0439995E-06 -1.2659495E-05 3.8478120E-03 1.8727983E-03 20 1.9595117E-07 -4.4495786E-07 2.8957678E-06 1.3978142E-04 -3.6684548E-03 21 -3.1959883E-08 8.0248351E-08 -5.1627581E-07 -4.5355157E-06 -1.6479890E-03 Large component for kappa = 2 1 2 3 1 5.2994743E-04 2.9027966E-04 1.2062309E-04 2 1.0794854E-03 5.9296364E-04 2.4298567E-04 3 5.2047523E-03 2.8714392E-03 1.1977160E-03 4 1.9644645E-02 1.0914563E-02 4.5034906E-03 5 7.0039585E-02 3.9462566E-02 1.6498253E-02 6 1.9165223E-01 1.0980625E-01 4.5641507E-02 7 3.5850883E-01 2.0253483E-01 8.4956832E-02 8 3.7678775E-01 1.5969684E-01 5.8462582E-02 9 1.6968169E-01 -2.0030668E-01 -1.1661893E-01 10 2.2151928E-02 -5.2776165E-01 -2.9303151E-01 11 7.8790966E-04 -3.5798590E-01 -8.7673318E-02 12 -4.9249734E-05 -6.2491498E-02 4.4770602E-01 13 4.1617386E-05 9.0216215E-04 5.4516877E-01 14 -1.0116670E-05 -3.3408132E-04 1.7389349E-01 Small component for kappa = 2 1 2 3 1 -1.8695548E-04 -1.0264140E-04 -4.3004557E-05 2 -4.7844190E-04 -2.6295461E-04 -1.0725070E-04 3 -1.6908308E-03 -9.3373231E-04 -3.9049663E-04 4 -5.1482609E-03 -2.8612611E-03 -1.1797804E-03 5 -1.3293894E-02 -7.4921329E-03 -3.1333569E-03 6 -2.6105305E-02 -1.4964993E-02 -6.2202357E-03 7 -3.4713391E-02 -1.9635056E-02 -8.2390655E-03 8 -2.6071694E-02 -1.1091272E-02 -4.0664917E-03 9 -8.3317665E-03 9.9064838E-03 5.7646270E-03 10 -7.4057356E-04 1.8506712E-02 1.0275858E-02 11 1.8466326E-06 8.8751644E-03 2.1775759E-03 12 7.9892081E-06 1.0570113E-03 -7.6039804E-03 13 2.7856717E-06 -1.1697042E-05 -6.2934784E-03 14 1.6129612E-06 1.4526997E-06 -1.2965637E-03 Large component for kappa = -3 1 2 3 1 1.3266770E-04 7.2821361E-05 3.0348401E-05 2 5.5876282E-04 3.0769208E-04 1.2440926E-04 3 3.1235332E-03 1.7247802E-03 7.1597907E-04 4 1.4952813E-02 8.3169133E-03 3.4038432E-03 5 5.9557249E-02 3.3565830E-02 1.3924837E-02 6 1.7610403E-01 1.0116631E-01 4.1762756E-02 7 3.4855035E-01 1.9876815E-01 8.2834189E-02 8 3.8928566E-01 1.7749390E-01 6.6893599E-02 9 1.8787614E-01 -1.6493858E-01 -9.8293716E-02 10 2.7157118E-02 -5.2019009E-01 -2.8654711E-01 11 8.7334194E-04 -3.8617041E-01 -1.2174465E-01 12 2.7778158E-05 -7.4543531E-02 4.1192112E-01 13 1.3414002E-05 7.6215973E-04 5.6489862E-01 14 -3.5863478E-06 -4.5836922E-04 2.0122431E-01 Small component for kappa = -3 1 2 3 1 -1.0056238E-04 -5.5045543E-05 -2.3032098E-05 2 -3.2408890E-04 -1.7797437E-04 -7.1746109E-05 3 -1.2662440E-03 -6.9718925E-04 -2.8950602E-04 4 -4.2675295E-03 -2.3672846E-03 -9.6800970E-04 5 -1.1812446E-02 -6.6410479E-03 -2.7539541E-03 6 -2.4456048E-02 -1.4019658E-02 -5.7847754E-03 7 -3.4129741E-02 -1.9433208E-02 -8.0963929E-03 8 -2.7139634E-02 -1.2373655E-02 -4.6655256E-03 9 -9.3455804E-03 8.1585918E-03 4.8619525E-03 10 -9.5601420E-04 1.8259229E-02 1.0054891E-02 11 -2.1676223E-05 9.5834804E-03 3.0221871E-03 12 -4.8403044E-07 1.2671817E-03 -6.9977738E-03 13 -1.4959518E-07 -8.7738322E-06 -6.5223722E-03 14 2.5066977E-08 3.4116925E-06 -1.5011065E-03 Large component for kappa = 3 1 1 1.0992561E-03 2 4.1078496E-03 3 2.2024771E-02 4 7.4972793E-02 5 1.9289658E-01 6 3.4055407E-01 7 3.7175263E-01 8 2.2959997E-01 9 6.1617203E-02 Small component for kappa = 3 1 1 -2.7960049E-04 2 -8.0473899E-04 3 -3.0688804E-03 4 -7.4504200E-03 5 -1.3730292E-02 6 -1.7271853E-02 7 -1.3337129E-02 8 -5.8028854E-03 9 -1.0574452E-03 Large component for kappa = -4 1 1 8.4053550E-04 2 3.6183771E-03 3 2.0137540E-02 4 7.1429372E-02 5 1.8720213E-01 6 3.3615232E-01 7 3.7496238E-01 8 2.3669551E-01 9 6.6109582E-02 Small component for kappa = -4 1 1 -2.4155063E-04 2 -7.3342978E-04 3 -2.8700261E-03 4 -7.1568593E-03 5 -1.3389692E-02 6 -1.7088009E-02 7 -1.3472938E-02 8 -5.9888788E-03 9 -1.1377706E-03 Ac. Basis set ATOMIC WEIGHT = 227.0 WEIGHTED AVERAGE ENERGY (A.U.) -2.576236735091D+04 Family set (25,21,16:9,9:10) -2.576234953450E+04 17.8 mH s 5.489617047E+07 1.379485988E+07 4.296528265E+06 1.447636853E+06 5.203335267E+05 1.957917105E+05 7.667736616E+04 3.094423946E+04 1.276384855E+04 5.375045557E+03 2.322083249E+03 1.031958641E+03 4.694772353E+02 2.218934721E+02 1.083561103E+02 5.441547450E+01 2.762394786E+01 1.385384422E+01 6.940215653E+00 3.251803181E+00 1.517360444E+00 6.622628092E-01 2.624198559E-01 7.826042175E-02 2.921736797E-02 p 2.377079938E+07 4.792928272E+06 1.171896044E+06 3.244773750E+05 9.897269306E+04 3.281082309E+04 1.176773776E+04 4.556295110E+03 1.893147174E+03 8.351476662E+02 3.864473552E+02 1.855329973E+02 9.007159863E+01 4.547778171E+01 2.288903949E+01 1.144277670E+01 5.690993203E+00 2.646565099E+00 1.233775084E+00 4.658705590E-01 1.766859149E-01 d 1.276384855E+04 5.375045557E+03 2.322083249E+03 1.031958641E+03 4.694772353E+02 2.218934721E+02 1.083561103E+02 5.441547450E+01 2.762394786E+01 1.385384422E+01 6.940215653E+00 3.251803181E+00 1.517360444E+00 6.622628092E-01 2.624198559E-01 7.826042175E-02 f 8.351476662E+02 3.864473552E+02 1.855329973E+02 9.007159863E+01 4.547778171E+01 2.288903949E+01 1.144277670E+01 5.690993203E+00 2.646565099E+00 Large component for kappa = -1 1 2 3 4 5 1 4.0387052E-04 1.6483171E-04 8.0149583E-05 4.1288802E-05 1.9991538E-05 2 9.9368424E-04 4.0752210E-04 1.9831007E-04 1.0219086E-04 4.9483510E-05 3 2.1203336E-03 8.7455813E-04 4.2602103E-04 2.1954831E-04 1.0631368E-04 4 4.2540294E-03 1.7714318E-03 8.6419358E-04 4.4564016E-04 2.1583032E-04 5 8.4780941E-03 3.5727294E-03 1.7466538E-03 9.0084217E-04 4.3631452E-04 6 1.6861372E-02 7.2273745E-03 3.5425343E-03 1.8291985E-03 8.8621304E-04 7 3.3856650E-02 1.4808013E-02 7.2846053E-03 3.7621290E-03 1.8228124E-03 8 6.8370821E-02 3.0779443E-02 1.5210347E-02 7.8719284E-03 3.8160805E-03 9 1.3486635E-01 6.3240245E-02 3.1497490E-02 1.6312167E-02 7.9094142E-03 10 2.3831159E-01 1.2038248E-01 6.0766555E-02 3.1636050E-02 1.5360089E-02 11 3.2124735E-01 1.8229056E-01 9.4302771E-02 4.9253877E-02 2.3936901E-02 12 2.4263265E-01 1.3181548E-01 6.6607730E-02 3.4903430E-02 1.6971375E-02 13 5.8353314E-02 -2.2996059E-01 -1.8309231E-01 -1.0743451E-01 -5.3815836E-02 14 9.4238076E-04 -5.9104073E-01 -5.9149770E-01 -3.6568284E-01 -1.8598591E-01 15 1.2044426E-04 -3.0992480E-01 -3.0028214E-01 -2.0379119E-01 -1.0696249E-01 16 5.2279773E-05 -2.2896948E-02 7.6269880E-01 8.3993399E-01 4.9940049E-01 17 -1.3799464E-04 -2.4197158E-03 6.0016572E-01 8.3690772E-01 5.3782724E-01 18 1.1659713E-04 1.4735974E-03 4.8312142E-02 -8.4703859E-01 -7.8992520E-01 19 -7.0497707E-05 -6.6729752E-04 7.7965913E-03 -7.8457422E-01 -1.1355407E+00 20 3.9100381E-05 3.3721778E-04 -3.9517235E-03 -4.0628913E-02 9.0491694E-01 21 -2.0817167E-05 -1.8016078E-04 1.8896354E-03 -7.8352604E-03 8.1038627E-01 22 9.1056806E-06 7.6718207E-05 -8.5416661E-04 3.4957191E-03 8.7407360E-03 23 -3.3218163E-06 -2.7415258E-05 3.2260871E-04 -1.2705050E-03 1.0552492E-02 24 1.1380268E-06 9.4256486E-06 -1.0921268E-04 4.5852215E-04 -3.6773363E-03 25 -3.8172269E-07 -3.1583346E-06 3.6712533E-05 -1.5464496E-04 1.2567881E-03 6 7 1 8.6748462E-06 2.7243998E-06 2 2.1468759E-05 6.7427019E-06 3 4.6137531E-05 1.4489610E-05 4 9.3632947E-05 2.9408255E-05 5 1.8938845E-04 5.9476430E-05 6 3.8441092E-04 1.2074304E-04 7 7.9151162E-04 2.4855806E-04 8 1.6549203E-03 5.1986133E-04 9 3.4366960E-03 1.0791451E-03 10 6.6586185E-03 2.0921399E-03 11 1.0424144E-02 3.2723349E-03 12 7.2900623E-03 2.2953489E-03 13 -2.3308353E-02 -7.3450865E-03 14 -8.2247896E-02 -2.5838920E-02 15 -4.5694909E-02 -1.4499885E-02 16 2.2342879E-01 7.0967880E-02 17 2.5866134E-01 8.1699116E-02 18 -4.1629515E-01 -1.3314153E-01 19 -6.2846413E-01 -2.0916739E-01 20 6.8599706E-01 2.4224798E-01 21 1.0326405E+00 3.8780725E-01 22 -8.5569535E-01 -3.9624118E-01 23 -7.6997829E-01 -6.1605778E-01 24 4.2501922E-03 5.2242658E-01 25 -6.7996348E-03 7.7394004E-01 Small component or kappa = -1 1 2 3 4 5 1 -4.5775611E-04 -1.8620205E-04 -9.0497340E-05 -4.6604465E-05 -2.2563525E-05 2 -1.5696253E-03 -6.3895523E-04 -3.1051768E-04 -1.5998911E-04 -7.7467593E-05 3 -3.2384367E-03 -1.3186647E-03 -6.4103255E-04 -3.3010780E-04 -1.5982033E-04 4 -6.3098461E-03 -2.5744424E-03 -1.2515480E-03 -6.4498495E-04 -3.1232266E-04 5 -1.1456655E-02 -4.6807025E-03 -2.2768945E-03 -1.1725478E-03 -5.6769050E-04 6 -2.0106536E-02 -8.2565246E-03 -4.0183416E-03 -2.0717513E-03 -1.0033205E-03 7 -3.3865462E-02 -1.4000480E-02 -6.8260568E-03 -3.5167293E-03 -1.7028252E-03 8 -5.4710861E-02 -2.3016737E-02 -1.1253180E-02 -5.8096834E-03 -2.8145429E-03 9 -8.2150928E-02 -3.5681373E-02 -1.7567375E-02 -9.0709559E-03 -4.3948768E-03 10 -1.0591816E-01 -4.9387047E-02 -2.4644556E-02 -1.2795876E-02 -6.2083586E-03 11 -1.0106562E-01 -5.3074848E-02 -2.7201667E-02 -1.4175463E-02 -6.8850562E-03 12 -5.3074639E-02 -2.7443108E-02 -1.3952421E-02 -7.3247116E-03 -3.5636076E-03 13 -8.7868707E-03 3.0472957E-02 2.3865023E-02 1.3958124E-02 6.9862982E-03 14 -1.0071920E-04 5.5927585E-02 5.5230804E-02 3.4058022E-02 1.7310261E-02 15 -5.0250892E-06 2.0687603E-02 2.0008913E-02 1.3608354E-02 7.1472828E-03 16 -6.0036131E-06 1.0860219E-03 -3.5516529E-02 -3.8979467E-02 -2.3158833E-02 17 7.3448248E-06 8.1440045E-05 -2.0011541E-02 -2.7845645E-02 -1.7892606E-02 18 -4.5114771E-06 -3.5003752E-05 -1.1378541E-03 1.9913852E-02 1.8552599E-02 19 2.1634935E-06 1.1157483E-05 -1.3213221E-04 1.3073675E-02 1.8909502E-02 20 -9.4554872E-07 -3.8192535E-06 4.6143926E-05 4.6386741E-04 -1.0310430E-02 21 4.0827512E-07 1.3767086E-06 -1.5232205E-05 6.0896433E-05 -6.3103352E-03 22 -1.5147241E-07 -3.7896467E-07 4.6083747E-06 -1.7929132E-05 -4.4797943E-05 23 4.8741527E-08 8.1824013E-08 -1.1210251E-06 4.0920537E-06 -3.4231936E-05 24 -1.5136897E-08 -1.3932436E-08 2.1909473E-07 -8.0242611E-07 6.5242141E-06 25 5.1777347E-09 2.3580982E-09 -4.9021358E-08 1.6388402E-07 -1.3657155E-06 6 7 1 -9.7935701E-06 -3.0755407E-06 2 -3.3600403E-05 -1.0553491E-05 3 -6.9378195E-05 -2.1786673E-05 4 -1.3543954E-04 -4.2541917E-05 5 -2.4648535E-04 -7.7399894E-05 6 -4.3500824E-04 -1.3664430E-04 7 -7.3954533E-04 -2.3221682E-04 8 -1.2200698E-03 -3.8327437E-04 9 -1.9096541E-03 -5.9959906E-04 10 -2.6905014E-03 -8.4536056E-04 11 -2.9981611E-03 -9.4114106E-04 12 -1.5318212E-03 -4.8226305E-04 13 3.0240388E-03 9.5301542E-04 14 7.6541326E-03 2.4045331E-03 15 3.0560007E-03 9.6961903E-04 16 -1.0358974E-02 -3.2902810E-03 17 -8.6040097E-03 -2.7176351E-03 18 9.7752949E-03 3.1262407E-03 19 1.0465085E-02 3.4829662E-03 20 -7.8144141E-03 -2.7594380E-03 21 -8.0393686E-03 -3.0191357E-03 22 4.4007796E-03 2.0377470E-03 23 2.4927732E-03 1.9944180E-03 24 -7.5052317E-06 -9.2361093E-04 25 7.3421177E-06 -8.3603723E-04 Large component or kappa = 1 1 2 3 4 5 1 1.7790070E-04 9.1773579E-05 4.7194964E-05 2.2104075E-05 8.9201626E-06 2 5.2256991E-04 2.6961796E-04 1.3865667E-04 6.4946684E-05 2.6208186E-05 3 1.2353484E-03 6.3764647E-04 3.2795973E-04 1.5359863E-04 6.1987783E-05 4 2.7015439E-03 1.3955402E-03 7.1789516E-04 3.3632764E-04 1.3571189E-04 5 5.7557750E-03 2.9798452E-03 1.5337633E-03 7.1829377E-04 2.8993425E-04 6 1.2346660E-02 6.4193020E-03 3.3074182E-03 1.5507953E-03 6.2565287E-04 7 2.7359129E-02 1.4362456E-02 7.4181015E-03 3.4745608E-03 1.4033348E-03 8 6.2628966E-02 3.3392750E-02 1.7311755E-02 8.1383782E-03 3.2824215E-03 9 1.4007520E-01 7.6896081E-02 4.0163341E-02 1.8839006E-02 7.6196046E-03 10 2.7044348E-01 1.5406244E-01 8.1233767E-02 3.8438505E-02 1.5497637E-02 11 3.7092756E-01 2.1458267E-01 1.1353888E-01 5.3117247E-02 2.1568431E-02 12 2.6652385E-01 5.2737455E-02 6.5558595E-03 1.4533806E-03 6.9950619E-05 13 6.2803686E-02 -4.0951144E-01 -3.3602327E-01 -1.7963680E-01 -7.3530419E-02 14 9.2355363E-04 -5.3596187E-01 -4.4705784E-01 -2.2735576E-01 -9.5577905E-02 15 5.2695431E-04 -1.6096214E-01 2.7486217E-01 2.1724026E-01 1.0190988E-01 16 -3.3446165E-04 -6.2491947E-03 7.2834163E-01 6.4080817E-01 2.8651269E-01 17 1.2346208E-04 -9.5797938E-04 2.3710680E-01 -9.2149527E-02 -6.6165056E-02 18 -4.9524094E-05 4.0873877E-04 7.6281109E-03 -8.2522170E-01 -6.0102600E-01 19 2.4804625E-05 -1.1125548E-04 6.0364449E-04 -2.8970416E-01 8.2153274E-03 20 -7.7722048E-06 3.8812090E-05 -2.1211233E-04 -9.8995061E-03 8.3733851E-01 21 2.2643763E-06 -1.1343250E-05 5.0306446E-05 4.6868631E-04 2.9565409E-01 Small component for kappa = 1 1 2 3 4 5 1 -6.6015897E-05 -3.4085294E-05 -1.7532744E-05 -8.2075401E-06 -3.3132956E-06 2 -2.1149526E-04 -1.0925598E-04 -5.6202116E-05 -2.6345196E-05 -1.0626956E-05 3 -5.1681428E-04 -2.6757179E-04 -1.3772771E-04 -6.4458633E-05 -2.6028488E-05 4 -1.1706711E-03 -6.0726586E-04 -3.1268859E-04 -1.4668616E-04 -5.9154644E-05 5 -2.5714101E-03 -1.3404203E-03 -6.9111804E-04 -3.2342178E-04 -1.3064980E-04 6 -5.5517276E-03 -2.9078518E-03 -1.5007670E-03 -7.0479173E-04 -2.8417505E-04 7 -1.1626819E-02 -6.1513259E-03 -3.1831466E-03 -1.4902204E-03 -6.0228524E-04 8 -2.2909331E-02 -1.2285078E-02 -6.3770557E-03 -3.0009751E-03 -1.2099451E-03 9 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for kappa = -2 1 2 3 4 5 1 5.1412602E-07 2.7681661E-07 1.4376499E-07 6.6357337E-08 2.5727079E-08 2 3.0763082E-06 1.6544855E-06 8.5748799E-07 4.0062431E-07 1.5470662E-07 3 1.6402064E-05 8.8529631E-06 4.5991438E-06 2.1276796E-06 8.2436183E-07 4 8.0571783E-05 4.3531405E-05 2.2592557E-05 1.0541297E-05 4.0730426E-06 5 3.7695491E-04 2.0463075E-04 1.0644000E-04 4.9313484E-05 1.9100839E-05 6 1.6863611E-03 9.1842176E-04 4.7766056E-04 2.2279199E-04 8.6116404E-05 7 7.0162452E-03 3.8512606E-03 2.0086235E-03 9.3179861E-04 3.6089733E-04 8 2.6149078E-02 1.4516705E-02 7.5868799E-03 3.5418100E-03 1.3695095E-03 9 8.3156050E-02 4.7354897E-02 2.4929728E-02 1.1591253E-02 4.4916375E-03 10 2.0980048E-01 1.2436994E-01 6.6112548E-02 3.1018420E-02 1.2001840E-02 11 3.6633067E-01 2.2935174E-01 1.2391972E-01 5.7838873E-02 2.2460070E-02 12 3.4885583E-01 1.7752431E-01 8.7431224E-02 4.0879733E-02 1.5662342E-02 13 1.2322333E-01 -2.6227016E-01 -2.2388279E-01 -1.1913051E-01 -4.6906104E-02 14 4.4030658E-03 -5.9947866E-01 -5.2830742E-01 -2.7301763E-01 -1.0897892E-01 15 2.0221315E-03 -2.6996661E-01 2.3582824E-02 4.6169257E-02 2.3534147E-02 16 -1.3141251E-03 -1.9844129E-02 7.3709578E-01 6.2153649E-01 2.6693729E-01 17 6.6053173E-04 -1.7622104E-03 3.8449839E-01 1.9558781E-01 7.9696593E-02 18 -3.1731154E-04 8.7242246E-04 2.4529921E-02 -7.7436953E-01 -5.0067963E-01 19 1.4532174E-04 -2.9534910E-04 1.3999984E-03 -4.5897231E-01 -2.4297935E-01 20 -4.8601294E-05 1.0721892E-04 -5.6593046E-04 -2.8308337E-02 7.2259759E-01 21 1.4270341E-05 -3.1801688E-05 1.6146975E-04 1.3836066E-03 4.9991478E-01 Small component for kappa = -2 1 2 3 4 5 1 -9.6759185E-07 -5.2250539E-07 -2.7239190E-07 -1.2313098E-07 -4.8072036E-08 2 -5.8449931E-06 -3.1299960E-06 -1.6172670E-06 -7.6550778E-07 -2.9432993E-07 3 -2.8291050E-05 -1.5239950E-05 -7.9228178E-06 -3.6351145E-06 -1.4121382E-06 4 -1.2051649E-04 -6.4696004E-05 -3.3500167E-05 -1.5697046E-05 -6.0555601E-06 5 -4.5795915E-04 -2.4672643E-04 -1.2814518E-04 -5.9191525E-05 -2.2943816E-05 6 -1.5641910E-03 -8.4298292E-04 -4.3720277E-04 -2.0406187E-04 -7.8832015E-05 7 -4.7241621E-03 -2.5629624E-03 -1.3330349E-03 -6.1752707E-04 -2.3919591E-04 8 -1.2395091E-02 -6.7956488E-03 -3.5406115E-03 -1.6522350E-03 -6.3869360E-04 9 -2.7395893E-02 -1.5412648E-02 -8.0906303E-03 -3.7583803E-03 -1.4562629E-03 10 -4.7946106E-02 -2.8110836E-02 -1.4904576E-02 -6.9892155E-03 -2.7038692E-03 11 -5.8352808E-02 -3.6202493E-02 -1.9524118E-02 -9.1083611E-03 -3.5367195E-03 12 -3.9005240E-02 -1.9804540E-02 -9.7777511E-03 -4.5745166E-03 -1.7531192E-03 13 -9.6514581E-03 2.0121511E-02 1.7143193E-02 9.1191937E-03 3.5900497E-03 14 -2.4744312E-04 3.3005837E-02 2.9031366E-02 1.4998350E-02 5.9864673E-03 15 -7.8873924E-05 1.0567603E-02 -8.8537589E-04 -1.7754677E-03 -9.0710558E-04 16 3.6040575E-05 5.4929539E-04 -2.0342027E-02 -1.7143347E-02 -7.3620062E-03 17 -1.2648204E-05 3.4417769E-05 -7.4889577E-03 -3.8108859E-03 -1.5533611E-03 18 4.0777422E-06 -1.1617542E-05 -3.2573374E-04 1.0277602E-02 6.6443335E-03 19 -1.2486548E-06 2.6862359E-06 -1.2733350E-05 4.1599499E-03 2.2022063E-03 20 2.4412983E-07 -5.9872753E-07 3.1664010E-06 1.5764930E-04 -4.0238773E-03 21 -4.0010496E-08 1.0925951E-07 -5.5804995E-07 -4.7416006E-06 -1.7144505E-03 Large component for kappa = 2 1 2 3 4 1 5.3011983E-04 2.9195489E-04 1.2403167E-04 3.1011162E-05 2 1.0645579E-03 5.8815254E-04 2.4634033E-04 6.1883300E-05 3 5.1193515E-03 2.8394410E-03 1.2110040E-03 3.0262753E-04 4 1.9220460E-02 1.0738773E-02 4.5292694E-03 1.1365647E-03 5 6.8594104E-02 3.8849032E-02 1.6606979E-02 4.1557524E-03 6 1.8859482E-01 1.0864934E-01 4.6168991E-02 1.1592547E-02 7 3.5574047E-01 2.0224599E-01 8.6766836E-02 2.1702276E-02 8 3.7877297E-01 1.6385700E-01 6.1632798E-02 1.5312006E-02 9 1.7399652E-01 -1.9293067E-01 -1.1610716E-01 -3.0707596E-02 10 2.3442494E-02 -5.2624088E-01 -3.0076677E-01 -7.7574435E-02 11 8.1262339E-04 -3.6361017E-01 -9.3307859E-02 -2.0431871E-02 12 -5.2569189E-05 -6.4926856E-02 4.5913060E-01 1.4895814E-01 13 5.1826350E-05 1.8000191E-03 5.3887893E-01 1.6174952E-01 14 -2.2001505E-05 -9.0120067E-04 1.6336367E-01 -9.1836063E-02 15 9.5415913E-06 3.5905364E-04 4.3768463E-03 -5.1948039E-01 16 -2.2160969E-06 -8.1552266E-05 7.0154987E-04 -5.8167192E-01 Small component for kappa = 2 1 2 3 4 1 -1.8722470E-04 -1.0333607E-04 -4.4277325E-05 -1.1043480E-05 2 -4.7618736E-04 -2.6327113E-04 -1.0972524E-04 -2.7609130E-05 3 -1.6814632E-03 -9.3352522E-04 -3.9925285E-04 -9.9695046E-05 4 -5.1188491E-03 -2.8609841E-03 -1.2057883E-03 -3.0265878E-04 5 -1.3261195E-02 -7.5126215E-03 -3.2126497E-03 -8.0386158E-04 6 -2.6200415E-02 -1.5102325E-02 -6.4174650E-03 -1.6114521E-03 7 -3.5153173E-02 -2.0010417E-02 -8.5877880E-03 -2.1480211E-03 8 -2.6760649E-02 -1.1619757E-02 -4.3772673E-03 -1.0877594E-03 9 -8.7299404E-03 9.7481653E-03 5.8634288E-03 1.5507267E-03 10 -8.0300297E-04 1.8880182E-02 1.0790874E-02 2.7832157E-03 11 2.4022782E-06 9.2406356E-03 2.3758257E-03 5.2064152E-04 12 8.2300769E-06 1.1251906E-03 -7.9889567E-03 -2.5918363E-03 13 3.2804082E-06 -2.2899329E-05 -6.4067428E-03 -1.9231553E-03 14 1.2601205E-06 6.1509752E-06 -1.2829366E-03 7.2136730E-04 15 5.1659828E-07 -1.9877954E-06 -2.1434795E-05 2.5688671E-03 16 1.4258408E-07 1.1523829E-07 -1.8310648E-06 1.5708263E-03 Large component for kappa = -3 1 2 3 4 1 1.2913606E-04 7.1267347E-05 3.0413297E-05 7.4467389E-06 2 5.4092905E-04 2.9976643E-04 1.2393160E-04 3.0730683E-05 3 3.0241347E-03 1.6791289E-03 7.1360167E-04 1.7512280E-04 4 1.4492388E-02 8.1087489E-03 3.3950875E-03 8.3865065E-04 5 5.7985843E-02 3.2857833E-02 1.3951806E-02 3.4330078E-03 6 1.7271312E-01 9.9791059E-02 4.2153434E-02 1.0414182E-02 7 3.4523078E-01 1.9817120E-01 8.4551708E-02 2.0804955E-02 8 3.9114199E-01 1.8172766E-01 7.0352395E-02 1.7271765E-02 9 1.9279832E-01 -1.5662600E-01 -9.6978393E-02 -2.5344497E-02 10 2.8808089E-02 -5.1777255E-01 -2.9394945E-01 -7.4507720E-02 11 9.0892188E-04 -3.9241630E-01 -1.2893891E-01 -3.0203438E-02 12 3.4121104E-05 -7.7607192E-02 4.2206994E-01 1.3410952E-01 13 1.4511052E-05 1.8241055E-03 5.6110603E-01 1.6826896E-01 14 -8.2365014E-06 -1.1612845E-03 1.8800245E-01 -5.8517350E-02 15 4.7181044E-06 4.5112466E-04 6.9488481E-03 -5.0314718E-01 16 -9.9750266E-07 -1.0251684E-04 7.5503521E-04 -6.1419323E-01 Small component for kappa = -3 1 2 3 4 1 -9.9045727E-05 -5.4498538E-05 -2.3358243E-05 -5.7079403E-06 2 -3.1883437E-04 -1.7620391E-04 -7.2613790E-05 -1.8022817E-05 3 -1.2479553E-03 -6.9084553E-04 -2.9370828E-04 -7.2043369E-05 4 -4.2168393E-03 -2.3529083E-03 -9.8423907E-04 -2.4313889E-04 5 -1.1734607E-02 -6.6326082E-03 -2.8151166E-03 -6.9260890E-04 6 -2.4481643E-02 -1.4114351E-02 -5.9591829E-03 -1.4721837E-03 7 -3.4513443E-02 -1.9779854E-02 -8.4368868E-03 -2.0758973E-03 8 -2.7848814E-02 -1.2937261E-02 -5.0106194E-03 -1.2302016E-03 9 -9.8008990E-03 7.9143141E-03 4.9004851E-03 1.2807371E-03 10 -1.0377006E-03 1.8595242E-02 1.0553335E-02 2.6748547E-03 11 -2.3150206E-05 9.9830687E-03 3.2811646E-03 7.6873485E-04 12 -5.9674179E-07 1.3516114E-03 -7.3456936E-03 -2.3339155E-03 13 -1.7121087E-07 -2.1665796E-05 -6.6724145E-03 -2.0008824E-03 14 6.3980227E-08 9.1120332E-06 -1.4770295E-03 4.5964894E-04 15 -2.3049738E-08 -2.2263375E-06 -3.4367956E-05 2.4881303E-03 16 2.6153451E-09 2.7556862E-07 -2.0385278E-06 1.6586726E-03 Large component for kappa = 3 1 1 1.0434990E-03 2 3.9214321E-03 3 2.1128523E-02 4 7.2621177E-02 5 1.8929876E-01 6 3.3865463E-01 7 3.7354922E-01 8 2.3279096E-01 9 6.2456334E-02 Small component for kappa = 3 1 1 -2.7077018E-04 2 -7.8733707E-04 3 -3.0203609E-03 4 -7.4145180E-03 5 -1.3850105E-02 6 -1.7667009E-02 7 -1.3803604E-02 8 -6.0722930E-03 9 -1.1090288E-03 Large component for kappa = -4 1 1 7.8829873E-04 2 3.4348799E-03 3 1.9245491E-02 4 6.9042920E-02 5 1.8351492E-01 6 3.3405739E-01 7 3.7669959E-01 8 2.4004232E-01 9 6.7048778E-02 Small component for kappa = -4 1 1 -2.3256390E-04 2 -7.1507834E-04 3 -2.8175425E-03 4 -7.1109128E-03 5 -1.3495470E-02 6 -1.7469731E-02 7 -1.3942427E-02 8 -6.2687768E-03 9 -1.1941706E-03 Rf. Basis set. ATOMIC WEIGHT = 261.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.869395524765D+04 Family set (25,21,17:8,12:10) -3.869392618306E+04 29.1 mH s 5.331517431E+07 1.376392695E+07 4.435191412E+06 1.542702001E+06 5.701419927E+05 2.187145892E+05 8.666223006E+04 3.517920257E+04 1.460517273E+04 6.208270375E+03 2.707764855E+03 1.216607742E+03 5.559279358E+02 2.662617506E+02 1.323635493E+02 6.764362348E+01 3.453524380E+01 1.775976723E+01 9.103801500E+00 4.527223875E+00 2.108264727E+00 8.315930431E-01 2.961549885E-01 8.880858671E-02 3.156926813E-02 p 3.265657973E+07 7.607935428E+06 2.035294013E+06 5.982124026E+05 1.892247154E+05 6.372747197E+04 2.275975417E+04 8.624988722E+03 3.472203967E+03 1.481145789E+03 6.643975945E+02 3.107855791E+02 1.487391980E+02 7.395520622E+01 3.699866781E+01 1.855898301E+01 9.310834895E+00 4.510429068E+00 2.042084047E+00 8.452710637E-01 3.101314231E-01 d 3.517920257E+04 1.460517273E+04 6.208270375E+03 2.707764855E+03 1.216607742E+03 5.559279358E+02 2.662617506E+02 1.323635493E+02 6.764362348E+01 3.453524380E+01 1.775976723E+01 9.103801500E+00 4.527223875E+00 2.108264727E+00 8.315930431E-01 2.961549885E-01 8.880858671E-02 f 1.481145789E+03 6.643975945E+02 3.107855791E+02 1.487391980E+02 7.395520622E+01 3.699866781E+01 1.855898301E+01 9.310834895E+00 4.510429068E+00 2.042084047E+00 8.452710637E-01 3.101314231E-01 Large component for kappa = -1 1 2 3 4 5 1 9.9790778E-04 4.4288729E-04 2.1904639E-04 1.1654207E-04 6.1105210E-05 2 2.3180962E-03 1.0347695E-03 5.1229214E-04 2.7264809E-04 1.4294282E-04 3 4.5877266E-03 2.0625658E-03 1.0224894E-03 5.4431479E-04 2.8546931E-04 4 8.4854080E-03 3.8569599E-03 1.9155535E-03 1.0203586E-03 5.3501324E-04 5 1.5583343E-02 7.1880670E-03 3.5795634E-03 1.9076550E-03 1.0009773E-03 6 2.8448464E-02 1.3381367E-02 6.6849539E-03 3.5665582E-03 1.8704714E-03 7 5.2228994E-02 2.5193785E-02 1.2644448E-02 6.7512577E-03 3.5456769E-03 8 9.5493130E-02 4.7513751E-02 2.3968427E-02 1.2821999E-02 6.7262132E-03 9 1.6719562E-01 8.6803732E-02 4.4165978E-02 2.3659031E-02 1.2447098E-02 10 2.5740324E-01 1.4122707E-01 7.2594899E-02 3.9047818E-02 2.0485300E-02 11 2.9111095E-01 1.6453590E-01 8.4878310E-02 4.5545993E-02 2.4081291E-02 12 1.7223117E-01 7.9309432E-03 -1.5686732E-02 -1.1522745E-02 -6.9555766E-03 13 2.7942585E-02 -4.0517970E-01 -3.5077607E-01 -2.1711272E-01 -1.1777878E-01 14 4.7671628E-04 -5.2780436E-01 -5.8388700E-01 -3.8739075E-01 -2.2021489E-01 15 -4.6467523E-04 -1.5682112E-01 1.1296512E-01 1.4183827E-01 1.0087021E-01 16 4.5377739E-04 -7.4232889E-03 8.6603612E-01 1.1323627E+00 7.5548163E-01 17 -3.9015795E-04 1.4490159E-03 3.3430200E-01 2.4694048E-01 1.8120922E-01 18 2.8534995E-04 -1.1471155E-03 9.3333381E-03 -1.1560975E+00 -1.5383724E+00 19 -1.7290453E-04 8.5696810E-04 2.5385392E-03 -3.9643163E-01 -3.4314178E-01 20 8.7775141E-05 -4.7504866E-04 -1.0751758E-03 -3.9631773E-03 1.3277266E+00 21 -3.6689505E-05 1.9696854E-04 2.7678880E-04 -2.4601345E-03 3.3870995E-01 22 1.3079139E-05 -7.0680438E-05 -8.2795630E-05 6.1437285E-04 -2.6188743E-03 23 -4.8312290E-06 2.6696180E-05 3.2160186E-05 -1.7064455E-04 1.9958178E-03 24 1.8541006E-06 -1.0233964E-05 -1.1760450E-05 6.4333993E-05 -6.7180958E-04 25 -6.1523875E-07 3.3981252E-06 3.8795291E-06 -2.1044234E-05 2.1690396E-04 6 7 1 2.7934146E-05 8.0376679E-06 2 6.5351119E-05 1.8801416E-05 3 1.3050352E-04 3.7553768E-05 4 2.4462498E-04 7.0371936E-05 5 4.5761503E-04 1.3170355E-04 6 8.5540826E-04 2.4603434E-04 7 1.6210282E-03 4.6667905E-04 8 3.0771569E-03 8.8473547E-04 9 5.6906915E-03 1.6393718E-03 10 9.3799737E-03 2.6939258E-03 11 1.0996369E-02 3.1788866E-03 12 -3.1905900E-03 -9.6138006E-04 13 -5.4624890E-02 -1.5632304E-02 14 -1.0208193E-01 -2.9768870E-02 15 4.7751990E-02 1.4662548E-02 16 3.7306547E-01 1.0674838E-01 17 8.4971260E-02 2.8646727E-02 18 -8.9652808E-01 -2.7640518E-01 19 -2.0024590E-01 -4.5926604E-02 20 1.4125831E+00 4.4214343E-01 21 1.1407590E-01 7.2663535E-02 22 -1.1754480E+00 -6.6115554E-01 23 -2.3016836E-01 -1.4453668E-01 24 1.7719294E-02 9.0088806E-01 25 -5.3519235E-03 3.1775817E-01 Small component for kappa = -1 1 2 3 4 5 1 -9.9672697E-04 -4.4080405E-04 -2.1789132E-04 -1.1589902E-04 -6.0780399E-05 2 -3.2948074E-03 -1.4572155E-03 -7.2020333E-04 -3.8316829E-04 -2.0081253E-04 3 -6.3720768E-03 -2.8224572E-03 -1.3956096E-03 -7.4235862E-04 -3.8938191E-04 4 -1.1708514E-02 -5.1921022E-03 -2.5672400E-03 -1.3661279E-03 -7.1582338E-04 5 -1.9984953E-02 -8.8878270E-03 -4.3984387E-03 -2.3399302E-03 -1.2277122E-03 6 -3.3157787E-02 -1.4797716E-02 -7.3257922E-03 -3.9000254E-03 -2.0431854E-03 7 -5.2627795E-02 -2.3677286E-02 -1.1747221E-02 -6.2528679E-03 -3.2823860E-03 8 -7.9514478E-02 -3.6262775E-02 -1.8036950E-02 -9.6159085E-03 -5.0375485E-03 9 -1.0915059E-01 -5.1254987E-02 -2.5683588E-02 -1.3704191E-02 -7.2038550E-03 10 -1.2593055E-01 -6.2081823E-02 -3.1447912E-02 -1.6856426E-02 -8.8325229E-03 11 -1.0281752E-01 -5.2660613E-02 -2.6959206E-02 -1.4444066E-02 -7.6337169E-03 12 -4.2930540E-02 -3.9352630E-03 1.6252226E-03 1.4261533E-03 9.2442314E-04 13 -4.8157257E-03 5.9457516E-02 5.0336472E-02 3.1010995E-02 1.6796749E-02 14 -6.7823665E-05 5.5285338E-02 6.0102493E-02 3.9766035E-02 2.2586588E-02 15 4.9987097E-05 1.1667004E-02 -7.7639720E-03 -9.7799510E-03 -6.9806588E-03 16 -3.6331450E-05 4.1410146E-04 -4.5115003E-02 -5.8708908E-02 -3.9129147E-02 17 2.3122125E-05 -6.8389158E-05 -1.2503751E-02 -9.2898079E-03 -6.8433338E-03 18 -1.2986811E-05 4.0240072E-05 -2.4512729E-04 3.0810318E-02 4.0939420E-02 19 6.2868425E-06 -2.1998324E-05 -5.1510911E-05 7.5726912E-03 6.5632876E-03 20 -2.5981732E-06 9.1777061E-06 1.5895301E-05 5.4080958E-05 -1.7857523E-02 21 8.9538066E-07 -2.9384584E-06 -3.1039062E-06 2.2282421E-05 -3.1096142E-03 22 -2.6684378E-07 8.0407655E-07 6.7324860E-07 -3.4216725E-06 1.5134506E-05 23 8.5840932E-08 -2.3766598E-07 -1.8277800E-07 5.4028620E-07 -6.8781668E-06 24 -2.9906251E-08 7.5562173E-08 5.0063931E-08 -1.0265917E-07 1.2698876E-06 25 1.0091828E-08 -2.3971298E-08 -1.4368911E-08 1.6919179E-08 -2.4510495E-07 6 7 1 -2.7782819E-05 -7.9958097E-06 2 -9.1813183E-05 -2.6408931E-05 3 -1.7797804E-04 -5.1228469E-05 4 -3.2731160E-04 -9.4128312E-05 5 -5.6112064E-04 -1.6154447E-04 6 -9.3436576E-04 -2.6864440E-04 7 -1.5001107E-03 -4.3199281E-04 8 -2.3042717E-03 -6.6229891E-04 9 -3.2922419E-03 -9.4860716E-04 10 -4.0435243E-03 -1.1610430E-03 11 -3.4854419E-03 -1.0075792E-03 12 4.2241158E-04 1.3077492E-04 13 7.7882586E-03 2.2281800E-03 14 1.0468209E-02 3.0525371E-03 15 -3.3010100E-03 -1.0161497E-03 16 -1.9317292E-02 -5.5271058E-03 17 -3.2174768E-03 -1.0819107E-03 18 2.3850992E-02 7.3530830E-03 19 3.8354848E-03 8.8133282E-04 20 -1.8992303E-02 -5.9444236E-03 21 -1.0480891E-03 -6.6731195E-04 22 6.7744217E-03 3.8101705E-03 23 7.9165287E-04 4.9712284E-04 24 -3.3374954E-05 -1.6966628E-03 25 6.0103491E-06 -3.5680084E-04 Large component for kappa = 1 1 2 3 4 5 1 3.4878766E-04 1.8315109E-04 9.7716533E-05 5.0176762E-05 2.1471810E-05 2 1.0199913E-03 5.3568953E-04 2.8581476E-04 1.4677192E-04 6.2806774E-05 3 2.2533057E-03 1.1838915E-03 6.3173456E-04 3.2439742E-04 1.3881918E-04 4 4.5554921E-03 2.3951162E-03 1.2782481E-03 6.5648843E-04 2.8092811E-04 5 8.9080309E-03 4.6912236E-03 2.5048256E-03 1.2863368E-03 5.5049359E-04 6 1.7341777E-02 9.1635918E-03 4.8966498E-03 2.5161722E-03 1.0767958E-03 7 3.4379491E-02 1.8302591E-02 9.8003906E-03 5.0353609E-03 2.1554462E-03 8 7.0084167E-02 3.7805044E-02 2.0306938E-02 1.0455500E-02 4.4756592E-03 9 1.4269050E-01 7.8751518E-02 4.2570545E-02 2.1912932E-02 9.3875388E-03 10 2.6252636E-01 1.4885966E-01 8.0989203E-02 4.1907679E-02 1.7951290E-02 11 3.6199353E-01 2.0339519E-01 1.1023292E-01 5.6557274E-02 2.4244829E-02 12 2.7377052E-01 5.2996196E-02 4.8931113E-03 -6.0768654E-04 -7.4563139E-04 13 6.9985841E-02 -3.9832310E-01 -3.4216456E-01 -2.0185887E-01 -8.8974086E-02 14 1.7058337E-03 -5.3850677E-01 -4.5837968E-01 -2.6052018E-01 -1.1521631E-01 15 4.1148852E-04 -1.6128614E-01 3.1124346E-01 2.9576235E-01 1.4761015E-01 16 -2.5218906E-04 -5.6799601E-03 7.4416427E-01 7.4598715E-01 3.7478824E-01 17 8.5906606E-05 -5.4724651E-04 1.9331703E-01 -2.9661331E-01 -2.4416153E-01 18 -2.8843964E-05 2.4579955E-04 4.9907618E-03 -8.4085750E-01 -6.4498789E-01 19 1.4353946E-05 -2.9538400E-05 -4.2067426E-05 -1.8209381E-01 2.3095620E-01 20 -4.7714359E-06 1.0020725E-05 1.1093776E-04 -9.3849815E-04 8.0712939E-01 21 1.1944513E-06 -2.2783730E-06 -4.0656881E-05 -6.0440614E-04 2.1619925E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.4467574E-04 -7.6029581E-05 -4.0574568E-05 -2.0830537E-05 -8.9144461E-06 2 -4.5911367E-04 -2.4145992E-04 -1.2886643E-04 -6.6201600E-05 -2.8328112E-05 3 -1.0466636E-03 -5.5147659E-04 -2.9450949E-04 -1.5120532E-04 -6.4713114E-05 4 -2.1626127E-03 -1.1420858E-03 -6.1013365E-04 -3.1359730E-04 -1.3419448E-04 5 -4.2904796E-03 -2.2756712E-03 -1.2174047E-03 -6.2516552E-04 -2.6760359E-04 6 -8.3582167E-03 -4.4573742E-03 -2.3869545E-03 -1.2280367E-03 -5.2556118E-04 7 -1.5985053E-02 -8.6027612E-03 -4.6193994E-03 -2.3738434E-03 -1.0164480E-03 8 -2.9385481E-02 -1.6012245E-02 -8.6208045E-03 -4.4436855E-03 -1.9023326E-03 9 -4.9451264E-02 -2.7544302E-02 -1.4923118E-02 -7.6833083E-03 -3.2922568E-03 10 -6.9527523E-02 -3.9814457E-02 -2.1709067E-02 -1.1243343E-02 -4.8165935E-03 11 -6.9391050E-02 -3.9629812E-02 -2.1573462E-02 -1.1079787E-02 -4.7513539E-03 12 -3.6166822E-02 -7.1897231E-03 -7.4006409E-04 2.6504193E-05 7.6279285E-05 13 -4.9757745E-03 3.9456916E-02 3.3648268E-02 1.9824171E-02 8.7352224E-03 14 1.0758337E-03 3.7866958E-02 3.2198982E-02 1.8310738E-02 8.0989224E-03 15 7.2162599E-04 8.0246179E-03 -1.5274280E-02 -1.4529880E-02 -7.2531464E-03 16 4.2505175E-04 1.8683394E-04 -2.6099676E-02 -2.6177398E-02 -1.3153723E-02 17 2.7068166E-04 3.3024145E-06 -4.7720081E-03 7.3806397E-03 6.0694498E-03 18 1.5225323E-04 -9.4145139E-06 -5.8357397E-05 1.4575499E-02 1.1177041E-02 19 1.1139477E-04 -3.8007467E-06 2.0763263E-05 2.1251952E-03 -2.6894430E-03 20 4.4193634E-05 -1.6068172E-06 7.3204419E-06 7.6464597E-06 -6.0531866E-03 21 4.7182568E-05 -1.6988675E-06 8.8159818E-06 3.3465808E-06 -9.8111543E-04 Large component for kappa = -2 1 2 3 4 5 1 7.7859815E-07 4.3517616E-07 2.3711414E-07 1.2004917E-07 4.6411681E-08 2 3.8780262E-06 2.1696471E-06 1.1782702E-06 6.0259681E-07 2.3334202E-07 3 1.7961940E-05 1.0066389E-05 5.4849790E-06 2.7828720E-06 1.0762527E-06 4 7.7415574E-05 4.3492468E-05 2.3658336E-05 1.2084456E-05 4.6786215E-06 5 3.2286150E-04 1.8204784E-04 9.9317399E-05 5.0462015E-05 1.9520872E-05 6 1.3173108E-03 7.4626143E-04 4.0692423E-04 2.0783472E-04 8.0467917E-05 7 5.2000760E-03 2.9654508E-03 1.6223298E-03 8.2538353E-04 3.1938122E-04 8 1.9255187E-02 1.1094597E-02 6.0776149E-03 3.1069912E-03 1.2032336E-03 9 6.3418885E-02 3.7252318E-02 2.0541542E-02 1.0474824E-02 4.0553809E-03 10 1.7219349E-01 1.0455418E-01 5.8093833E-02 2.9828487E-02 1.1563151E-02 11 3.3828790E-01 2.1525736E-01 1.2146854E-01 6.2249221E-02 2.4130608E-02 12 3.8333769E-01 2.2254601E-01 1.2006848E-01 6.1577911E-02 2.3850302E-02 13 1.7319942E-01 -1.6527642E-01 -1.6390568E-01 -9.8361854E-02 -3.9452017E-02 14 1.2395859E-02 -6.0565661E-01 -5.6288036E-01 -3.2608175E-01 -1.3016172E-01 15 2.5314560E-03 -3.3652992E-01 -9.0097229E-02 -1.6413032E-02 -2.5992118E-03 16 -1.7543900E-03 -2.9509172E-02 7.6687384E-01 7.5097285E-01 3.3766208E-01 17 9.8305111E-04 -2.1587663E-03 4.1581726E-01 2.1008224E-01 6.5928260E-02 18 -4.8867156E-04 1.2765061E-03 2.2307809E-02 -8.8057182E-01 -5.7596587E-01 19 2.1823605E-04 -4.6078571E-04 3.1711424E-03 -4.0333215E-01 -1.8028402E-01 20 -7.9828684E-05 1.7930837E-04 -1.0661355E-03 -1.1705648E-02 7.0503846E-01 21 2.0779067E-05 -4.7246090E-05 2.8204950E-04 -1.9081760E-03 5.1775120E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2380268E-06 -6.9143621E-07 -3.7920286E-07 -1.8837021E-07 -7.2601155E-08 2 -6.6829628E-06 -3.7319427E-06 -2.0169865E-06 -1.0438414E-06 -4.0495256E-07 3 -2.8953417E-05 -1.6173566E-05 -8.8294611E-06 -4.4441179E-06 -1.7164979E-06 4 -1.1389910E-04 -6.3641163E-05 -3.4510965E-05 -1.7703557E-05 -6.8585467E-06 5 -4.1160446E-04 -2.3017582E-04 -1.2542614E-04 -6.3516104E-05 -2.4556600E-05 6 -1.3756793E-03 -7.7056296E-04 -4.1871364E-04 -2.1400366E-04 -8.2860335E-05 7 -4.1967753E-03 -2.3598799E-03 -1.2867338E-03 -6.5345810E-04 -2.5276244E-04 8 -1.1439264E-02 -6.4878970E-03 -3.5391423E-03 -1.8080241E-03 -7.0005170E-04 9 -2.6848078E-02 -1.5514889E-02 -8.5206456E-03 -4.3390447E-03 -1.6793737E-03 10 -5.1069696E-02 -3.0534997E-02 -1.6901292E-02 -8.6701126E-03 -3.3602670E-03 11 -6.9964113E-02 -4.3931134E-02 -2.4716815E-02 -1.2655843E-02 -4.9050164E-03 12 -5.5430337E-02 -3.1961712E-02 -1.7254955E-02 -8.8519858E-03 -3.4288659E-03 13 -1.7500457E-02 1.6067474E-02 1.5928609E-02 9.5586555E-03 3.8337386E-03 14 -8.8920425E-04 4.2490246E-02 3.9371383E-02 2.2794301E-02 9.0975429E-03 15 -1.2691317E-04 1.6768942E-02 4.5469614E-03 8.7807645E-04 1.5679487E-04 16 6.2115197E-05 1.0413060E-03 -2.6947816E-02 -2.6365928E-02 -1.1853037E-02 17 -2.4551058E-05 5.4564107E-05 -1.0364818E-02 -5.2427366E-03 -1.6486941E-03 18 8.4288726E-06 -2.2489618E-05 -3.8672991E-04 1.5258264E-02 9.9780014E-03 19 -2.5012675E-06 5.5144370E-06 -3.7136817E-05 4.7035992E-03 2.1024727E-03 20 5.7466133E-07 -1.3935910E-06 8.0501399E-06 8.7840209E-05 -5.2883915E-03 21 -8.5942663E-08 2.2731821E-07 -1.2947471E-06 8.6672481E-06 -2.3524811E-03 Large component for kappa = 2 1 2 3 4 1 3.2828660E-04 1.9261963E-04 9.3012177E-05 2.1863285E-05 2 5.3199708E-04 3.1490365E-04 1.5280965E-04 3.5792426E-05 3 2.4600627E-03 1.4485061E-03 6.9965307E-04 1.6463430E-04 4 8.0665282E-03 4.8065173E-03 2.3347968E-03 5.4756916E-04 5 3.0135884E-02 1.8010150E-02 8.7357883E-03 2.0558306E-03 6 9.6657500E-02 5.8952031E-02 2.8798379E-02 6.7647191E-03 7 2.3573587E-01 1.4466055E-01 7.0637682E-02 1.6644826E-02 8 3.8100527E-01 2.2592947E-01 1.0952150E-01 2.5648686E-02 9 3.3287129E-01 9.1804681E-02 2.5084642E-02 5.2134727E-03 10 1.1775556E-01 -3.3606221E-01 -2.3381522E-01 -5.8635540E-02 11 8.3777446E-03 -5.4041179E-01 -3.5165141E-01 -8.5448182E-02 12 1.0074647E-03 -2.3045354E-01 1.4162297E-01 5.1751090E-02 13 -5.4896550E-04 -2.0639153E-02 6.1385014E-01 1.9344467E-01 14 1.6168786E-04 -7.8535611E-04 3.7877522E-01 5.5765915E-02 15 -7.4423678E-05 1.1698116E-04 4.8857324E-02 -2.9519238E-01 16 2.4056169E-05 -5.3887242E-05 -1.7247003E-03 -5.3655758E-01 17 -6.6698297E-06 1.6256471E-05 6.6791011E-04 -4.1299949E-01 Small component for kappa = 2 1 2 3 4 1 -1.1837410E-04 -6.9290702E-05 -3.3359036E-05 -7.8670987E-06 2 -2.6456975E-04 -1.5760362E-04 -7.6767475E-05 -1.7931358E-05 3 -9.7712859E-04 -5.7517956E-04 -2.7747939E-04 -6.5397279E-05 4 -2.8891163E-03 -1.7250269E-03 -8.3876986E-04 -1.9660523E-04 5 -8.4469270E-03 -5.0503305E-03 -2.4494233E-03 -5.7658622E-04 6 -2.0178001E-02 -1.2314556E-02 -6.0171810E-03 -1.4133385E-03 7 -3.5626140E-02 -2.1886721E-02 -1.0689671E-02 -2.5191115E-03 8 -4.1520722E-02 -2.4680968E-02 -1.1973364E-02 -2.8043339E-03 9 -2.6124008E-02 -7.2788865E-03 -2.0146960E-03 -4.2051439E-04 10 -6.5531845E-03 1.8971238E-02 1.3193787E-02 3.3086190E-03 11 -2.7432664E-04 2.1953060E-02 1.4289857E-02 3.4727116E-03 12 -7.0363028E-07 6.6989999E-03 -4.1126000E-03 -1.5031090E-03 13 2.4846509E-05 4.1676562E-04 -1.2601836E-02 -3.9713319E-03 14 3.3777878E-06 7.1517472E-06 -5.3069050E-03 -7.8167222E-04 15 2.9313894E-06 -2.3317354E-06 -4.2896958E-04 2.5984065E-03 16 4.8489182E-07 -1.3969098E-07 9.3897901E-06 2.8186852E-03 17 2.2190063E-07 -1.6214733E-07 -1.8149622E-06 1.1880989E-03 Large component for kappa = -3 1 2 3 4 1 4.3414668E-05 2.5448323E-05 1.2104113E-05 2.6960384E-06 2 1.5945719E-04 9.5773253E-05 4.6523191E-05 1.0302995E-05 3 9.6792605E-04 5.7169894E-04 2.7311214E-04 6.0784820E-05 4 4.5999269E-03 2.7599234E-03 1.3334633E-03 2.9598923E-04 5 2.1327071E-02 1.2803214E-02 6.1582679E-03 1.3698941E-03 6 7.9455768E-02 4.8709036E-02 2.3630844E-02 5.2537062E-03 7 2.1313355E-01 1.3204413E-01 6.4044402E-02 1.4264073E-02 8 3.7408450E-01 2.2748131E-01 1.1021151E-01 2.4480635E-02 9 3.5633398E-01 1.2999009E-01 4.7146150E-02 9.9371369E-03 10 1.3997887E-01 -2.8804259E-01 -2.0219825E-01 -4.7804537E-02 11 1.1989211E-02 -5.5397779E-01 -3.6664515E-01 -8.5039958E-02 12 1.2558211E-03 -2.6719058E-01 7.1964776E-02 2.9959611E-02 13 -6.3580657E-04 -2.8118334E-02 5.9838858E-01 1.7557865E-01 14 1.9010688E-04 -1.1149014E-03 4.2585989E-01 8.4020730E-02 15 -8.9337890E-05 1.0695151E-04 6.5366212E-02 -2.4531486E-01 16 2.8843927E-05 -5.8523148E-05 -2.2122074E-03 -5.3078161E-01 17 -8.0197233E-06 1.7964456E-05 9.6061885E-04 -4.6641449E-01 Small component for kappa = -3 1 2 3 4 1 -4.3436886E-05 -2.5234737E-05 -1.1925615E-05 -2.6601389E-06 2 -1.2944974E-04 -7.7759190E-05 -3.7871999E-05 -8.3776549E-06 3 -5.8150257E-04 -3.4161770E-04 -1.6281540E-04 -3.6243703E-05 4 -2.0102331E-03 -1.2017751E-03 -5.8032378E-04 -1.2877607E-04 5 -6.6454995E-03 -3.9731455E-03 -1.9088534E-03 -4.2456816E-04 6 -1.7399651E-02 -1.0629038E-02 -5.1524171E-03 -1.1453196E-03 7 -3.3019257E-02 -2.0394070E-02 -9.8841179E-03 -2.2011534E-03 8 -4.1327373E-02 -2.5080995E-02 -1.2147043E-02 -2.6979977E-03 9 -2.8316124E-02 -1.0353980E-02 -3.7696327E-03 -7.9528574E-04 10 -7.9653674E-03 1.6283503E-02 1.1425034E-02 2.7009443E-03 11 -4.9066858E-04 2.2532520E-02 1.4906403E-02 3.4572951E-03 12 -3.6203762E-05 7.7893881E-03 -2.0876359E-03 -8.7008875E-04 13 1.2858641E-05 5.7777940E-04 -1.2289694E-02 -3.6056300E-03 14 -2.5754521E-06 1.5770124E-05 -5.9697149E-03 -1.1778010E-03 15 7.5366620E-07 -9.8868729E-07 -5.7553915E-04 2.1594230E-03 16 -1.3977880E-07 3.2342187E-07 1.1633808E-05 2.7884130E-03 17 1.9750056E-08 -5.6023758E-08 -2.7665563E-06 1.3417876E-03 Large component for kappa = 3 1 2 1 8.6620538E-04 3.5220348E-04 2 3.4884101E-03 1.4227137E-03 3 1.9281537E-02 7.8852825E-03 4 7.1389944E-02 2.9321509E-02 5 1.9748129E-01 8.1019040E-02 6 3.6190249E-01 1.3998639E-01 7 3.8534862E-01 1.0824282E-01 8 1.9371145E-01 -1.2889529E-01 9 3.2961558E-02 -4.0080155E-01 10 6.7629217E-04 -4.3462401E-01 11 1.2779384E-04 -2.4414247E-01 12 -3.5163479E-05 -5.3907626E-02 Small component for kappa = 3 1 2 1 -2.6773508E-04 -1.0890464E-04 2 -8.7412603E-04 -3.5645440E-04 3 -3.4767852E-03 -1.4220855E-03 4 -9.2571779E-03 -3.8022561E-03 5 -1.8326833E-02 -7.5207396E-03 6 -2.3946323E-02 -9.2669126E-03 7 -1.8115204E-02 -5.0943033E-03 8 -6.4561783E-03 4.2952308E-03 9 -7.6087892E-04 9.3110749E-03 10 -9.3175599E-06 6.7960608E-03 11 -8.5790350E-07 2.4564964E-03 12 2.6747559E-07 3.2848648E-04 Large component for kappa = -4 1 2 1 5.6429521E-04 2.2612598E-04 2 2.8350464E-03 1.1359670E-03 3 1.6763846E-02 6.7513589E-03 4 6.6221781E-02 2.6747102E-02 5 1.8910723E-01 7.6497789E-02 6 3.5614758E-01 1.3641120E-01 7 3.9155227E-01 1.1282130E-01 8 2.0368285E-01 -1.1229007E-01 9 3.6555653E-02 -3.8819395E-01 10 8.4083642E-04 -4.3809451E-01 11 1.4671513E-04 -2.6218850E-01 12 -4.0958353E-05 -6.7306487E-02 Small component for kappa = -4 1 2 1 -2.1253803E-04 -8.5120122E-05 2 -7.5653817E-04 -3.0288885E-04 3 -3.1385437E-03 -1.2632211E-03 4 -8.7122604E-03 -3.5168874E-03 5 -1.7688219E-02 -7.1521304E-03 6 -2.3656841E-02 -9.0583313E-03 7 -1.8453869E-02 -5.3182915E-03 8 -6.8057838E-03 3.7449530E-03 9 -8.5006595E-04 9.0220065E-03 10 -1.3253383E-05 6.8522753E-03 11 -1.4420546E-06 2.6385804E-03 12 2.3937586E-07 4.1028903E-04 Db. Basis set. ATOMIC WEIGHT = 262.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.969954047093D+04 Family set (25,21,17:8,12:10) -3.969951118221E+04 29.3 mH s 5.345071526E+07 1.384082662E+07 4.480121909E+06 1.566206898E+06 5.818284409E+05 2.241910430E+05 8.914969415E+04 3.627709616E+04 1.508215967E+04 6.414919410E+03 2.798160146E+03 1.257176865E+03 5.743130280E+02 2.750211918E+02 1.367209087E+02 6.988803298E+01 3.571974001E+01 1.839455233E+01 9.447895022E+00 4.713052541E+00 2.209492765E+00 8.828595022E-01 3.231296966E-01 1.005392655E-01 3.593738426E-02 p 3.349388570E+07 7.893595860E+06 2.127961603E+06 6.289268122E+05 1.997092511E+05 6.741737500E+04 2.409826351E+04 9.126433353E+03 3.667550699E+03 1.560949550E+03 6.986378128E+02 3.261929120E+02 1.560421988E+02 7.748614052E+01 3.875518750E+01 1.945379172E+01 9.780848356E+00 4.749884120E+00 2.162772371E+00 9.034222238E-01 3.330764856E-01 d 3.627709616E+04 1.508215967E+04 6.414919410E+03 2.798160146E+03 1.257176865E+03 5.743130280E+02 2.750211918E+02 1.367209087E+02 6.988803298E+01 3.571974001E+01 1.839455233E+01 9.447895022E+00 4.713052541E+00 2.209492765E+00 8.828595022E-01 3.231296966E-01 1.005392655E-01 f 1.560949550E+03 6.986378128E+02 3.261929120E+02 1.560421988E+02 7.748614052E+01 3.875518750E+01 1.945379172E+01 9.780848356E+00 4.749884120E+00 2.162772371E+00 9.034222238E-01 3.330764856E-01 Large component for kappa = -1 1 2 3 4 5 1 1.0552379E-03 4.7113815E-04 2.3322676E-04 1.2429747E-04 6.5436382E-05 2 2.4383929E-03 1.0950605E-03 5.4263297E-04 2.8928739E-04 1.5228387E-04 3 4.7899421E-03 2.1666004E-03 1.0750509E-03 5.7327275E-04 3.0187881E-04 4 8.7862049E-03 4.0182263E-03 1.9975136E-03 1.0658362E-03 5.6113704E-04 5 1.6006152E-02 7.4285127E-03 3.7028077E-03 1.9767241E-03 1.0414374E-03 6 2.8979633E-02 1.3715455E-02 6.8584407E-03 3.6654047E-03 1.9301644E-03 7 5.2779638E-02 2.5616055E-02 1.2868838E-02 6.8829328E-03 3.6295258E-03 8 9.5780471E-02 4.7941165E-02 2.4206633E-02 1.2971601E-02 6.8325702E-03 9 1.6664038E-01 8.6959007E-02 4.4279488E-02 2.3759777E-02 1.2550643E-02 10 2.5553661E-01 1.4055613E-01 7.2264990E-02 3.8929483E-02 2.0506255E-02 11 2.8918288E-01 1.6268347E-01 8.3766145E-02 4.4990684E-02 2.3878000E-02 12 1.7265541E-01 6.5385382E-03 -1.6925307E-02 -1.2309127E-02 -7.4098033E-03 13 2.8806854E-02 -4.0317095E-01 -3.4951558E-01 -2.1676010E-01 -1.1812118E-01 14 4.0675863E-04 -5.2646352E-01 -5.8093827E-01 -3.8586961E-01 -2.2021217E-01 15 -3.8348010E-04 -1.5796253E-01 1.1013149E-01 1.4038212E-01 1.0044094E-01 16 3.9505541E-04 -7.5003419E-03 8.6358958E-01 1.1301541E+00 7.5817747E-01 17 -3.5052969E-04 1.3982604E-03 3.3694303E-01 2.5399491E-01 1.8673143E-01 18 2.6042571E-04 -1.1238629E-03 9.6500498E-03 -1.1554998E+00 -1.5470595E+00 19 -1.5943651E-04 8.5087053E-04 2.5693104E-03 -4.0064276E-01 -3.4979227E-01 20 8.2049747E-05 -4.7822667E-04 -1.1013668E-03 -4.1583213E-03 1.3306693E+00 21 -3.4971234E-05 2.0209710E-04 2.9171637E-04 -2.5227321E-03 3.4241086E-01 22 1.2793422E-05 -7.4417256E-05 -8.9598155E-05 6.4777484E-04 -2.4227695E-03 23 -4.8445320E-06 2.8813685E-05 3.5494389E-05 -1.8451095E-04 1.9419242E-03 24 1.8515813E-06 -1.1001069E-05 -1.2921984E-05 6.9110101E-05 -6.4309635E-04 25 -5.9718119E-07 3.5507801E-06 4.1423368E-06 -2.1922361E-05 2.0047296E-04 6 7 1 3.0271331E-05 9.0903289E-06 2 7.0453339E-05 2.1154450E-05 3 1.3965289E-04 4.1940160E-05 4 2.5963576E-04 7.7952863E-05 5 4.8179510E-04 1.4471066E-04 6 8.9326426E-04 2.6815359E-04 7 1.6791582E-03 5.0447973E-04 8 3.1632490E-03 9.4930101E-04 9 5.8063588E-03 1.7454366E-03 10 9.5023506E-03 2.8489944E-03 11 1.1031163E-02 3.3261160E-03 12 -3.4373870E-03 -1.0723141E-03 13 -5.5462204E-02 -1.6583876E-02 14 -1.0328266E-01 -3.1392619E-02 15 4.8071240E-02 1.5302110E-02 16 3.7948722E-01 1.1366767E-01 17 8.8347852E-02 3.0454087E-02 18 -9.1423906E-01 -2.9369112E-01 19 -2.0843514E-01 -5.2247560E-02 20 1.4451855E+00 4.7832915E-01 21 1.1448659E-01 7.2985506E-02 22 -1.1855627E+00 -7.0738220E-01 23 -2.2858373E-01 -1.3183067E-01 24 1.4364344E-02 8.9114402E-01 25 -4.2515578E-03 3.3358779E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.0455229E-03 -4.6514421E-04 -2.3012616E-04 -1.2261495E-04 -6.4563078E-05 2 -3.4449045E-03 -1.5326979E-03 -7.5818029E-04 -4.0405613E-04 -2.1262284E-04 3 -6.6164255E-03 -2.9482306E-03 -1.4590979E-03 -7.7744975E-04 -4.0944115E-04 4 -1.2082989E-02 -5.3902305E-03 -2.6675751E-03 -1.4219264E-03 -7.4809897E-04 5 -2.0492715E-02 -9.1679067E-03 -4.5410872E-03 -2.4199265E-03 -1.2748326E-03 6 -3.3821441E-02 -1.5182255E-02 -7.5227135E-03 -4.0116348E-03 -2.1102287E-03 7 -5.3427958E-02 -2.4171982E-02 -1.2002762E-02 -6.3996855E-03 -3.3730566E-03 8 -8.0432796E-02 -3.6865806E-02 -1.8350532E-02 -9.7993245E-03 -5.1545729E-03 9 -1.1012065E-01 -5.1901569E-02 -2.6021612E-02 -1.3907023E-02 -7.3398658E-03 10 -1.2695609E-01 -6.2629429E-02 -3.1724305E-02 -1.7029444E-02 -8.9592686E-03 11 -1.0396304E-01 -5.2904446E-02 -2.7035547E-02 -1.4499055E-02 -7.6919578E-03 12 -4.3874582E-02 -3.7387654E-03 1.8802692E-03 1.5929674E-03 1.0206660E-03 13 -5.0655189E-03 6.0102932E-02 5.0924825E-02 3.1431801E-02 1.7101278E-02 14 -6.0884376E-05 5.6065426E-02 6.0768235E-02 4.0249114E-02 2.2950323E-02 15 4.4216758E-05 1.1952057E-02 -7.6690192E-03 -9.8170607E-03 -7.0512725E-03 16 -3.3667799E-05 4.2571004E-04 -4.5729048E-02 -5.9551856E-02 -3.9908913E-02 17 2.2046779E-05 -6.7890879E-05 -1.2819485E-02 -9.7183636E-03 -7.1728376E-03 18 -1.2629434E-05 4.0556218E-05 -2.5796154E-04 3.1340157E-02 4.1898376E-02 19 6.2318696E-06 -2.2472746E-05 -5.3229398E-05 7.7969485E-03 6.8164173E-03 20 -2.6374537E-06 9.5283062E-06 1.6666497E-05 5.7887899E-05 -1.8260888E-02 21 9.3717079E-07 -3.1225810E-06 -3.3615061E-06 2.3385727E-05 -3.2182443E-03 22 -2.9057765E-07 8.8212228E-07 7.5337417E-07 -3.7156916E-06 1.4428143E-05 23 9.7291107E-08 -2.6971123E-07 -2.1114934E-07 6.1016982E-07 -6.9907158E-06 24 -3.4286355E-08 8.6274728E-08 5.8285099E-08 -1.1752539E-07 1.2933997E-06 25 1.1344141E-08 -2.6700921E-08 -1.6301945E-08 1.8838983E-08 -2.4170359E-07 6 7 1 -2.9864106E-05 -8.9696272E-06 2 -9.8374660E-05 -2.9532845E-05 3 -1.8937917E-04 -5.6886411E-05 4 -3.4616052E-04 -1.0390199E-04 5 -5.8960216E-04 -1.7713937E-04 6 -9.7657545E-04 -2.9306720E-04 7 -1.5599086E-03 -4.6876719E-04 8 -2.3860481E-03 -7.1584827E-04 9 -3.3942776E-03 -1.0205060E-03 10 -4.1508126E-03 -1.2442453E-03 11 -3.5531567E-03 -1.0713332E-03 12 4.7152543E-04 1.5024517E-04 13 8.0276450E-03 2.3997421E-03 14 1.0761972E-02 3.2709021E-03 15 -3.3706207E-03 -1.0754020E-03 16 -1.9969892E-02 -5.9812149E-03 17 -3.4031543E-03 -1.1704876E-03 18 2.4751772E-02 7.9509025E-03 19 4.0675318E-03 1.0212647E-03 20 -1.9825293E-02 -6.5615045E-03 21 -1.0769439E-03 -6.8626817E-04 22 7.0402056E-03 4.2003417E-03 23 8.2123413E-04 4.7363088E-04 24 -2.8788281E-05 -1.7857194E-03 25 5.0945058E-06 -3.9965042E-04 Large component for kappa = 1 1 2 3 4 5 1 3.6290766E-04 1.9071875E-04 1.0194500E-04 5.2596176E-05 2.2850957E-05 2 1.0622504E-03 5.5833200E-04 2.9845409E-04 1.5398893E-04 6.6901725E-05 3 2.3357019E-03 1.2281613E-03 6.5658626E-04 3.3875712E-04 1.4717861E-04 4 4.6945226E-03 2.4701619E-03 1.3207657E-03 6.8153876E-04 2.9610327E-04 5 9.1197538E-03 4.8062190E-03 2.5710006E-03 1.3265782E-03 5.7638683E-04 6 1.7622144E-02 9.3176995E-03 4.9881202E-03 2.5752854E-03 1.1189306E-03 7 3.4638035E-02 1.8447079E-02 9.8953582E-03 5.1081892E-03 2.2200106E-03 8 6.9970717E-02 3.7747044E-02 2.0310001E-02 1.0506078E-02 4.5660201E-03 9 1.4141932E-01 7.7999618E-02 4.2229607E-02 2.1839122E-02 9.4986902E-03 10 2.5961389E-01 1.4701702E-01 8.0089084E-02 4.1632045E-02 1.8105586E-02 11 3.6023415E-01 2.0210513E-01 1.0969201E-01 5.6543479E-02 2.4608003E-02 12 2.7735018E-01 5.8756544E-02 8.8987142E-03 1.5775411E-03 2.0178305E-04 13 7.3400389E-02 -3.8772855E-01 -3.3371455E-01 -1.9789869E-01 -8.8604584E-02 14 1.9976707E-03 -5.4305555E-01 -4.6511103E-01 -2.6643657E-01 -1.1974013E-01 15 4.5132472E-04 -1.6861947E-01 2.9221977E-01 2.8293744E-01 1.4398555E-01 16 -2.8057649E-04 -6.1977152E-03 7.4890288E-01 7.5534670E-01 3.8623852E-01 17 1.0235100E-04 -6.4315656E-04 2.0283932E-01 -2.7543474E-01 -2.3609251E-01 18 -3.7481519E-05 2.9410593E-04 5.2947421E-03 -8.4932127E-01 -6.6658931E-01 19 1.8322086E-05 -4.9285231E-05 6.4960962E-05 -1.8911207E-01 2.2675403E-01 20 -6.2503416E-06 1.7007648E-05 6.9548407E-05 -8.7228480E-04 8.1656955E-01 21 1.5471853E-06 -4.2125272E-06 -3.0523448E-05 -5.9922281E-04 2.1296477E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.5148409E-04 -7.9669872E-05 -4.2597133E-05 -2.1972568E-05 -9.5468134E-06 2 -4.8102468E-04 -2.5319122E-04 -1.3538048E-04 -6.9877500E-05 -3.0357911E-05 3 -1.0918468E-03 -5.7571969E-04 -3.0803288E-04 -1.5889896E-04 -6.9044571E-05 4 -2.2417341E-03 -1.1848215E-03 -6.3414534E-04 -3.2748170E-04 -1.4227740E-04 5 -4.4153066E-03 -2.3434859E-03 -1.2560237E-03 -6.4805909E-04 -2.8164021E-04 6 -8.5355738E-03 -4.5553394E-03 -2.4439219E-03 -1.2632962E-03 -5.4891497E-04 7 -1.6209084E-02 -8.7279759E-03 -4.6952738E-03 -2.4242760E-03 -1.0538988E-03 8 -2.9636560E-02 -1.6156401E-02 -8.7137945E-03 -4.5128306E-03 -1.9614684E-03 9 -4.9750518E-02 -2.7702875E-02 -1.5033875E-02 -7.7766824E-03 -3.3831503E-03 10 -7.0073446E-02 -4.0089058E-02 -2.1888497E-02 -1.1388695E-02 -4.9534137E-03 11 -7.0541610E-02 -4.0237921E-02 -2.1937805E-02 -1.1319899E-02 -4.9282953E-03 12 -3.7479944E-02 -8.1765464E-03 -1.3307270E-03 -2.8660313E-04 -5.8516946E-05 13 -5.3945557E-03 3.9321561E-02 3.3586599E-02 1.9889526E-02 8.9020875E-03 14 1.1167578E-03 3.9082821E-02 3.3432300E-02 1.9161252E-02 8.6121893E-03 15 7.5642950E-04 8.5864164E-03 -1.4660778E-02 -1.4213587E-02 -7.2350866E-03 16 4.4738929E-04 2.0834659E-04 -2.6889948E-02 -2.7134896E-02 -1.3877238E-02 17 2.8407426E-04 4.8985978E-06 -5.1332306E-03 7.0237319E-03 6.0140770E-03 18 1.5981575E-04 -1.1118286E-05 -6.4640379E-05 1.5107906E-02 1.1853827E-02 19 1.1751705E-04 -4.0828314E-06 2.0666054E-05 2.2713424E-03 -2.7171472E-03 20 4.6284708E-05 -1.8677888E-06 8.0101246E-06 7.3578726E-06 -6.3311231E-03 21 5.0653434E-05 -1.9504335E-06 9.4296204E-06 3.4289342E-06 -1.0014510E-03 Large component for kappa = -2 1 2 3 4 5 1 7.9280300E-07 4.4418504E-07 2.4268438E-07 1.2351483E-07 4.8649180E-08 2 3.8960052E-06 2.1852802E-06 1.1898713E-06 6.1162564E-07 2.4137936E-07 3 1.7851283E-05 1.0028542E-05 5.4791440E-06 2.7944408E-06 1.1011227E-06 4 7.6143467E-05 4.2884500E-05 2.3389153E-05 1.2007852E-05 4.7378245E-06 5 3.1460613E-04 1.7781741E-04 9.7270138E-05 4.9679815E-05 1.9581760E-05 6 1.2731703E-03 7.2302624E-04 3.9529752E-04 2.0292774E-04 8.0067963E-05 7 4.9977002E-03 2.8567141E-03 1.5670214E-03 8.0140336E-04 3.1597421E-04 8 1.8472029E-02 1.0666805E-02 5.8584462E-03 3.0102226E-03 1.1880004E-03 9 6.0998151E-02 3.5888431E-02 1.9838918E-02 1.0169056E-02 4.0115707E-03 10 1.6688484E-01 1.0141527E-01 5.6476845E-02 2.9143024E-02 1.1513002E-02 11 3.3267913E-01 2.1172354E-01 1.1973067E-01 6.1679828E-02 2.4362108E-02 12 3.8658502E-01 2.2770633E-01 1.2385987E-01 6.3903558E-02 2.5237047E-02 13 1.8200756E-01 -1.4568822E-01 -1.4920578E-01 -9.0534852E-02 -3.7087855E-02 14 1.4615536E-02 -6.0196748E-01 -5.6053589E-01 -3.2680547E-01 -1.3296194E-01 15 2.5340309E-03 -3.5203242E-01 -1.2167676E-01 -3.8363813E-02 -1.2031469E-02 16 -1.7724241E-03 -3.3084081E-02 7.5806832E-01 7.4542779E-01 3.4238943E-01 17 1.0047844E-03 -2.3388796E-03 4.3575026E-01 2.4834775E-01 8.6563124E-02 18 -5.0516511E-04 1.3841393E-03 2.5611164E-02 -8.7702452E-01 -5.8700795E-01 19 2.2793815E-04 -5.1381592E-04 3.2693221E-03 -4.2140893E-01 -2.0573760E-01 20 -8.3660776E-05 2.0034933E-04 -1.1140543E-03 -1.3114339E-02 7.1798678E-01 21 2.1578570E-05 -5.2787265E-05 2.9032617E-04 -1.9017316E-03 5.1751264E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2460562E-06 -6.9740298E-07 -3.8362024E-07 -1.9159998E-07 -7.5178650E-08 2 -6.6748074E-06 -3.7376498E-06 -2.0250442E-06 -1.0532160E-06 -4.1661092E-07 3 -2.8657891E-05 -1.6045727E-05 -8.7844176E-06 -4.4447804E-06 -1.7486217E-06 4 -1.1193347E-04 -6.2706104E-05 -3.4091220E-05 -1.7577187E-05 -6.9410180E-06 5 -4.0251056E-04 -2.2562917E-04 -1.2328553E-04 -6.2757439E-05 -2.4719368E-05 6 -1.3413761E-03 -7.5321394E-04 -4.1035365E-04 -2.1080295E-04 -8.3184037E-05 7 -4.0909640E-03 -2.3055628E-03 -1.2604597E-03 -6.4343945E-04 -2.5358967E-04 8 -1.1179411E-02 -6.3533943E-03 -3.4745344E-03 -1.7840384E-03 -7.0395031E-04 9 -2.6383813E-02 -1.5267092E-02 -8.4048420E-03 -4.3021557E-03 -1.6965994E-03 10 -5.0649291E-02 -3.0298760E-02 -1.6806667E-02 -8.6643400E-03 -3.4220857E-03 11 -7.0449675E-02 -4.4227434E-02 -2.4934245E-02 -1.2833557E-02 -5.0678988E-03 12 -5.7242194E-02 -3.3467032E-02 -1.8209814E-02 -9.3970361E-03 -3.7113695E-03 13 -1.8838664E-02 1.4451597E-02 1.4811910E-02 8.9890899E-03 3.6824435E-03 14 -1.0729366E-03 4.3215769E-02 4.0117002E-02 2.3373965E-02 9.5083804E-03 15 -1.3024885E-04 1.7953972E-02 6.2589732E-03 2.0141779E-03 6.4031720E-04 16 6.4402685E-05 1.1952011E-03 -2.7270586E-02 -2.6791506E-02 -1.2303708E-02 17 -2.5811888E-05 6.0763029E-05 -1.1132584E-02 -6.3501765E-03 -2.2166246E-03 18 8.9882309E-06 -2.5114634E-05 -4.5572838E-04 1.5594682E-02 1.0435449E-02 19 -2.7088949E-06 6.3641545E-06 -3.9389026E-05 5.0576235E-03 2.4691820E-03 20 6.3031571E-07 -1.6231507E-06 8.6910002E-06 1.0173224E-04 -5.5676834E-03 21 -9.4607744E-08 2.6677987E-07 -1.3796743E-06 8.9542400E-06 -2.4368359E-03 Large component for kappa = 2 1 2 3 4 1 3.3352340E-04 1.9641426E-04 9.5611786E-05 2.4612585E-05 2 5.3388967E-04 3.1710427E-04 1.5510859E-04 3.9783524E-05 3 2.4651411E-03 1.4569004E-03 7.0941413E-04 1.8282045E-04 4 8.0214586E-03 4.7962013E-03 2.3485127E-03 6.0314867E-04 5 2.9856630E-02 1.7907466E-02 8.7562809E-03 2.2568400E-03 6 9.5639859E-02 5.8524700E-02 2.8819930E-02 7.4137360E-03 7 2.3373184E-01 1.4393416E-01 7.0853947E-02 1.8286200E-02 8 3.7970091E-01 2.2612502E-01 1.1052220E-01 2.8343704E-02 9 3.3472393E-01 9.5394653E-02 2.7219523E-02 6.2370116E-03 10 1.2009415E-01 -3.3167903E-01 -2.3374478E-01 -6.4376851E-02 11 8.8162937E-03 -5.4160564E-01 -3.5653897E-01 -9.5039346E-02 12 1.0069565E-03 -2.3357894E-01 1.3853722E-01 5.6563595E-02 13 -5.5865146E-04 -2.1322680E-02 6.1498754E-01 2.1432490E-01 14 1.6705514E-04 -8.0038210E-04 3.7937630E-01 6.0640716E-02 15 -7.7876498E-05 1.2646904E-04 4.8365512E-02 -3.2792572E-01 16 2.6226948E-05 -5.4957868E-05 -1.7117998E-03 -5.4697276E-01 17 -7.2487108E-06 1.8195028E-05 7.0189624E-04 -3.6117845E-01 Small component for kappa = 2 1 2 3 4 1 -1.2039921E-04 -7.0753252E-05 -3.4341377E-05 -8.8703150E-06 2 -2.6680463E-04 -1.5946311E-04 -7.8294552E-05 -2.0023359E-05 3 -9.8335566E-04 -5.8107034E-04 -2.8259997E-04 -7.2950085E-05 4 -2.8977123E-03 -1.7362059E-03 -8.5100933E-04 -2.1843069E-04 5 -8.4644732E-03 -5.0792463E-03 -2.4834025E-03 -6.4025306E-04 6 -2.0240122E-02 -1.2393660E-02 -6.1046659E-03 -1.5702741E-03 7 -3.5852173E-02 -2.2103406E-02 -1.0883277E-02 -2.8090665E-03 8 -4.2028227E-02 -2.5091131E-02 -1.2273136E-02 -3.1478415E-03 9 -2.6693845E-02 -7.6854979E-03 -2.2197274E-03 -5.1065865E-04 10 -6.7962488E-03 1.9038152E-02 1.3411048E-02 3.6935098E-03 11 -2.9542280E-04 2.2390112E-02 1.4744354E-02 3.9307465E-03 12 1.3865870E-07 6.9167632E-03 -4.0975118E-03 -1.6733866E-03 13 2.5975998E-05 4.3932798E-04 -1.2881415E-02 -4.4892949E-03 14 3.5405262E-06 7.3970777E-06 -5.4413619E-03 -8.7019312E-04 15 3.1316523E-06 -2.5360535E-06 -4.3748304E-04 2.9741614E-03 16 5.1477585E-07 -1.5884859E-07 9.7529164E-06 3.0013983E-03 17 2.5589878E-07 -1.8925388E-07 -2.0244355E-06 1.1055102E-03 Large component for kappa = -3 1 2 3 4 1 4.3189852E-05 2.5424757E-05 1.2195093E-05 2.9702697E-06 2 1.5718551E-04 9.4741477E-05 4.6408782E-05 1.1234970E-05 3 9.5267125E-04 5.6500488E-04 2.7218360E-04 6.6239921E-05 4 4.5162096E-03 2.7197987E-03 1.3251189E-03 3.2157651E-04 5 2.0942963E-02 1.2621512E-02 6.1218884E-03 1.4890154E-03 6 7.8194377E-02 4.8107294E-02 2.3534789E-02 5.7208622E-03 7 2.1065358E-01 1.3100457E-01 6.4077700E-02 1.5605351E-02 8 3.7228101E-01 2.2743566E-01 1.1114353E-01 2.6993274E-02 9 3.5837255E-01 1.3405916E-01 4.9759749E-02 1.1485625E-02 10 1.4301989E-01 -2.8231376E-01 -2.0108845E-01 -5.2135747E-02 11 1.2661968E-02 -5.5481444E-01 -3.7165495E-01 -9.4442861E-02 12 1.2591656E-03 -2.7123872E-01 6.7038582E-02 3.2022439E-02 13 -6.4645884E-04 -2.9164070E-02 5.9906841E-01 1.9407664E-01 14 1.9573855E-04 -1.1483919E-03 4.2744226E-01 9.2645291E-02 15 -9.3419823E-05 1.1810612E-04 6.5044184E-02 -2.7280239E-01 16 3.1418295E-05 -5.9644099E-05 -2.2527902E-03 -5.4400558E-01 17 -8.7060837E-06 2.0352194E-05 1.0245234E-03 -4.2136908E-01 Small component for kappa = -3 1 2 3 4 1 -4.3397367E-05 -2.5321293E-05 -1.2066498E-05 -2.9435402E-06 2 -1.2864542E-04 -7.7541431E-05 -3.8085833E-05 -9.2088527E-06 3 -5.7844211E-04 -3.4119820E-04 -1.6397311E-04 -3.9913730E-05 4 -1.9987738E-03 -1.1992773E-03 -5.8397440E-04 -1.4167183E-04 5 -6.6186132E-03 -3.9721076E-03 -1.9243246E-03 -4.6798883E-04 6 -1.7382512E-02 -1.0655629E-02 -5.2085166E-03 -1.2658708E-03 7 -3.3147431E-02 -2.0549530E-02 -1.0043448E-02 -2.4456597E-03 8 -4.1789360E-02 -2.5477454E-02 -1.2445672E-02 -3.0224756E-03 9 -2.8945524E-02 -1.0851793E-02 -4.0425033E-03 -9.3394786E-04 10 -8.2773280E-03 1.6227732E-02 1.1553187E-02 2.9951275E-03 11 -5.2739706E-04 2.2965775E-02 1.5377157E-02 3.9074247E-03 12 -3.6979100E-05 8.0556546E-03 -1.9801510E-03 -9.4719200E-04 13 1.3340010E-05 6.1145857E-04 -1.2553545E-02 -4.0664149E-03 14 -2.7148432E-06 1.6634336E-05 -6.1340942E-03 -1.3295256E-03 15 8.1204883E-07 -1.1238482E-06 -5.9010317E-04 2.4742927E-03 16 -1.5937643E-07 3.4561256E-07 1.2376339E-05 2.9852033E-03 17 2.2889766E-08 -6.7374953E-08 -3.1396258E-06 1.2897778E-03 Large component for kappa = 3 1 2 1 8.2415602E-04 3.4480004E-04 2 3.3352585E-03 1.3970209E-03 3 1.8475871E-02 7.7725515E-03 4 6.9087843E-02 2.9159331E-02 5 1.9355336E-01 8.1721150E-02 6 3.5940474E-01 1.4318763E-01 7 3.8781789E-01 1.1372574E-01 8 1.9811906E-01 -1.2765582E-01 9 3.4542454E-02 -4.0728211E-01 10 6.7131395E-04 -4.3759411E-01 11 1.4520656E-04 -2.3323147E-01 12 -4.3835374E-05 -4.4523221E-02 Small component for kappa = 3 1 2 1 -2.5823603E-04 -1.0811245E-04 2 -8.5210554E-04 -3.5683019E-04 3 -3.4023239E-03 -1.4316077E-03 4 -9.1622988E-03 -3.8671434E-03 5 -1.8373384E-02 -7.7595743E-03 6 -2.4331285E-02 -9.6982563E-03 7 -1.8663132E-02 -5.4792457E-03 8 -6.7672108E-03 4.3593016E-03 9 -8.1827113E-04 9.7091638E-03 10 -9.4242151E-06 7.0416770E-03 11 -1.0425462E-06 2.4260421E-03 12 3.3874874E-07 2.8112672E-04 Large component for kappa = -4 1 2 1 5.2828175E-04 2.1835283E-04 2 2.6889511E-03 1.1086071E-03 3 1.5978809E-02 6.6335901E-03 4 6.3892362E-02 2.6572342E-02 5 1.8504578E-01 7.7188130E-02 6 3.5333788E-01 1.3968121E-01 7 3.9390779E-01 1.1856236E-01 8 2.0835177E-01 -1.1072237E-01 9 3.8319977E-02 -3.9507095E-01 10 8.5060996E-04 -4.4226129E-01 11 1.6531908E-04 -2.5105910E-01 12 -5.0071329E-05 -5.5465631E-02 Small component for kappa = -4 1 2 1 -2.0333084E-04 -8.4002308E-05 2 -7.3392991E-04 -3.0231428E-04 3 -3.0604941E-03 -1.2697655E-03 4 -8.6032438E-03 -3.5758631E-03 5 -1.7710382E-02 -7.3841562E-03 6 -2.4017457E-02 -9.4915811E-03 7 -1.9006283E-02 -5.7217318E-03 8 -7.1354002E-03 3.7842350E-03 9 -9.1446056E-04 9.4222557E-03 10 -1.3803885E-05 7.1189232E-03 11 -1.6820739E-06 2.6120579E-03 12 3.0500939E-07 3.5039438E-04 Sg. Basis set. ATOMIC WEIGHT = 263.0 WEIGHTED AVERAGE ENERGY (A.U.) -4.072527993600D+04 Family set (25,21,17:8,12:10) -4.072525040477E+04 29.5 mH s 5.357455136E+07 1.391162098E+07 4.522216216E+06 1.588646230E+06 5.931878860E+05 2.295863185E+05 9.162375423E+04 3.737502817E+04 1.556028205E+04 6.622090543E+03 2.888666779E+03 1.297716430E+03 5.926698935E+02 2.837547395E+02 1.410619058E+02 7.212399418E+01 3.689981813E+01 1.902797726E+01 9.791343803E+00 4.899048068E+00 2.312111627E+00 9.353540652E-01 3.501424048E-01 1.118091724E-01 4.018167429E-02 p 3.432487375E+07 8.181888993E+06 2.222462917E+06 6.604878893E+05 2.105423327E+05 7.124464199E+04 2.548989139E+04 9.648158261E+03 3.870573550E+03 1.643669355E+03 7.340122481E+02 3.420570445E+02 1.635362009E+02 8.109263428E+01 4.054547426E+01 2.036452403E+01 1.025812130E+01 4.992972202E+00 2.285723586E+00 9.624603273E-01 3.560251075E-01 d 3.737502817E+04 1.556028205E+04 6.622090543E+03 2.888666779E+03 1.297716430E+03 5.926698935E+02 2.837547395E+02 1.410619058E+02 7.212399418E+01 3.689981813E+01 1.902797726E+01 9.791343803E+00 4.899048068E+00 2.312111627E+00 9.353540652E-01 3.501424048E-01 1.118091724E-01 f 1.643669355E+03 7.340122481E+02 3.420570445E+02 1.635362009E+02 8.109263428E+01 4.054547426E+01 2.036452403E+01 1.025812130E+01 4.992972202E+00 2.285723586E+00 9.624603273E-01 3.560251075E-01 Large component for kappa = -1 1 2 3 4 5 1 1.1162633E-03 5.0139492E-04 2.4841815E-04 1.3261206E-04 7.0091751E-05 2 2.5663190E-03 1.1595468E-03 5.7509116E-04 3.0709805E-04 1.6230480E-04 3 5.0043303E-03 2.2774842E-03 1.1310748E-03 6.0414789E-04 3.1940529E-04 4 9.1037187E-03 4.1892500E-03 2.0844178E-03 1.1140540E-03 5.8886659E-04 5 1.6451174E-02 7.6824522E-03 3.8329003E-03 2.0495872E-03 1.0841310E-03 6 2.9540105E-02 1.4067860E-02 7.0412122E-03 3.7693641E-03 1.9928578E-03 7 5.3372525E-02 2.6064484E-02 1.3106395E-02 7.0217538E-03 3.7174873E-03 8 9.6134973E-02 4.8407728E-02 2.4464245E-02 1.3131424E-02 6.9445304E-03 9 1.6618801E-01 8.7171191E-02 4.4420511E-02 2.3874386E-02 1.2661170E-02 10 2.5377332E-01 1.3993882E-01 7.1958603E-02 3.8821069E-02 2.0530537E-02 11 2.8719693E-01 1.6076197E-01 8.2604312E-02 4.4402830E-02 2.3653359E-02 12 1.7281729E-01 4.6708314E-03 -1.8490423E-02 -1.3288419E-02 -7.9723310E-03 13 2.9560289E-02 -4.0180827E-01 -3.4888496E-01 -2.1679693E-01 -1.1866994E-01 14 3.4608169E-04 -5.2476900E-01 -5.7772949E-01 -3.8419328E-01 -2.2011116E-01 15 -3.0931818E-04 -1.5854587E-01 1.0917806E-01 1.4064842E-01 1.0108524E-01 16 3.4070042E-04 -7.5468168E-03 8.6114559E-01 1.1284448E+00 7.6124827E-01 17 -3.1332549E-04 1.3606355E-03 3.3843710E-01 2.5774173E-01 1.8951177E-01 18 2.3672038E-04 -1.1085887E-03 9.9034292E-03 -1.1550974E+00 -1.5568199E+00 19 -1.4641409E-04 8.4878117E-04 2.5662992E-03 -4.0324083E-01 -3.5209403E-01 20 7.6365577E-05 -4.8327936E-04 -1.1099406E-03 -4.3306600E-03 1.3335063E+00 21 -3.3151528E-05 2.0789271E-04 2.9936467E-04 -2.5491016E-03 3.4440722E-01 22 1.2384777E-05 -7.8153556E-05 -9.3398475E-05 6.6664768E-04 -2.1313941E-03 23 -4.7642382E-06 3.0740388E-05 3.7458841E-05 -1.9145795E-04 1.8243970E-03 24 1.8078859E-06 -1.1652950E-05 -1.3510952E-05 7.0987577E-05 -5.8879940E-04 25 -5.7083435E-07 3.6824259E-06 4.2384102E-06 -2.1984277E-05 1.7809453E-04 6 7 1 3.2793271E-05 1.0187591E-05 2 7.5942720E-05 2.3590292E-05 3 1.4943922E-04 4.6427927E-05 4 2.7556349E-04 8.5593750E-05 5 5.0724200E-04 1.5760886E-04 6 9.3277031E-04 2.8969611E-04 7 1.7393750E-03 5.4057691E-04 8 3.2517029E-03 1.0096457E-03 9 5.9238736E-03 1.8419780E-03 10 9.6222325E-03 2.9853019E-03 11 1.1049072E-02 3.4445771E-03 12 -3.7393669E-03 -1.1982233E-03 13 -5.6375338E-02 -1.7457502E-02 14 -1.0439718E-01 -3.2787702E-02 15 4.8903662E-02 1.5996948E-02 16 3.8596877E-01 1.1993670E-01 17 9.0340391E-02 3.1665070E-02 18 -9.3270007E-01 -3.0952138E-01 19 -2.1329740E-01 -5.7376005E-02 20 1.4782751E+00 5.1263101E-01 21 1.1084196E-01 7.0476168E-02 22 -1.1948559E+00 -7.4802241E-01 23 -2.2643309E-01 -1.1661078E-01 24 1.1284891E-02 8.8180621E-01 25 -3.3234519E-03 3.4558140E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.0973458E-03 -4.9113690E-04 -2.4319289E-04 -1.2979097E-04 -6.8613229E-05 2 -3.6041708E-03 -1.6132066E-03 -7.9868687E-04 -4.2634271E-04 -2.2524715E-04 3 -6.8752231E-03 -3.0820315E-03 -1.5266252E-03 -8.1477395E-04 -4.3080315E-04 4 -1.2478207E-02 -5.6001026E-03 -2.7738152E-03 -1.4809885E-03 -7.8228749E-04 5 -2.1026257E-02 -9.4630519E-03 -4.6913030E-03 -2.5041053E-03 -1.3244220E-03 6 -3.4517157E-02 -1.5585899E-02 -7.7291951E-03 -4.1285082E-03 -2.1803903E-03 7 -5.4266123E-02 -2.4689824E-02 -1.2269816E-02 -6.5528105E-03 -3.4674707E-03 8 -8.1395039E-02 -3.7495471E-02 -1.8677197E-02 -9.9898043E-03 -5.2757723E-03 9 -1.1112909E-01 -5.2572363E-02 -2.6371163E-02 -1.4115947E-02 -7.4794880E-03 10 -1.2798751E-01 -6.3180752E-02 -3.2001005E-02 -1.7202099E-02 -9.0859350E-03 11 -1.0505361E-01 -5.3100708E-02 -2.7082681E-02 -1.4537141E-02 -7.7408705E-03 12 -4.4752348E-02 -3.4286482E-03 2.2115250E-03 1.8046012E-03 1.1419510E-03 13 -5.3012479E-03 6.0823606E-02 5.1588433E-02 3.1900611E-02 1.7433350E-02 14 -5.4808376E-05 5.6788439E-02 6.1380509E-02 4.0700241E-02 2.3297660E-02 15 3.8817194E-05 1.2193829E-02 -7.7058700E-03 -9.9757362E-03 -7.1981863E-03 16 -3.1158490E-05 4.3567630E-04 -4.6325259E-02 -6.0399492E-02 -4.0700930E-02 17 2.1028232E-05 -6.7840677E-05 -1.3090097E-02 -1.0025686E-02 -7.4020018E-03 18 -1.2293042E-05 4.1077954E-05 -2.6927334E-04 3.1864506E-02 4.2881112E-02 19 6.1844531E-06 -2.3028115E-05 -5.4270476E-05 7.9894295E-03 6.9858248E-03 20 -2.6804884E-06 9.9132364E-06 1.7195864E-05 6.1460537E-05 -1.8657615E-02 21 9.8101604E-07 -3.3200585E-06 -3.5546201E-06 2.4161874E-05 -3.3113981E-03 22 -3.1486605E-07 9.6294230E-07 8.1732405E-07 -3.9316962E-06 1.3067176E-05 23 1.0862958E-07 -3.0137035E-07 -2.3484846E-07 6.5738396E-07 -6.8366796E-06 24 -3.8525852E-08 9.6440569E-08 6.5139681E-08 -1.2675527E-07 1.2487932E-06 25 1.2580476E-08 -2.9312240E-08 -1.7949086E-08 1.9757170E-08 -2.2704850E-07 6 7 1 -3.2097914E-05 -9.9730315E-06 2 -1.0540015E-04 -3.2735773E-05 3 -2.0152139E-04 -6.2620416E-05 4 -3.6609762E-04 -1.1368762E-04 5 -6.1948444E-04 -1.9252820E-04 6 -1.0205312E-03 -3.1686176E-04 7 -1.6217450E-03 -5.0412047E-04 8 -2.4699740E-03 -7.6671777E-04 9 -3.4979780E-03 -1.0878024E-03 10 -4.2575581E-03 -1.3206661E-03 11 -3.6155948E-03 -1.1271525E-03 12 5.3340652E-04 1.7368315E-04 13 8.2797547E-03 2.5633483E-03 14 1.1047743E-02 3.4695376E-03 15 -3.4777664E-03 -1.1399130E-03 16 -2.0630245E-02 -6.4102794E-03 17 -3.5391129E-03 -1.2381115E-03 18 2.5681476E-02 8.5220879E-03 19 4.2382090E-03 1.1417461E-03 20 -2.0675388E-02 -7.1693785E-03 21 -1.0667847E-03 -6.7801990E-04 22 7.3033219E-03 4.5717967E-03 23 8.4683531E-04 4.3612198E-04 24 -2.3851629E-05 -1.8634149E-03 25 4.2112721E-06 -4.3778545E-04 Large component for kappa = 1 1 2 3 4 5 1 3.7794301E-04 1.9876899E-04 1.0644074E-04 5.5170837E-05 2.4310641E-05 2 1.1073686E-03 5.8248234E-04 3.1192775E-04 1.6168860E-04 7.1246552E-05 3 2.4237431E-03 1.2754021E-03 6.8307727E-04 3.5406274E-04 1.5601742E-04 4 4.8433419E-03 2.5503406E-03 1.3661022E-03 7.0820755E-04 3.1206855E-04 5 9.3477173E-03 4.9296918E-03 2.6417910E-03 1.3694387E-03 6.0347600E-04 6 1.7929954E-02 9.4860421E-03 5.0872337E-03 2.6386202E-03 1.1627637E-03 7 3.4946725E-02 1.8617634E-02 1.0004023E-02 5.1882254E-03 2.2868696E-03 8 6.9957436E-02 3.7741488E-02 2.0340111E-02 1.0569954E-02 4.6591479E-03 9 1.4033701E-01 7.7351123E-02 4.1941004E-02 2.1789413E-02 9.6118121E-03 10 2.5693684E-01 1.4530550E-01 7.9253721E-02 4.1382631E-02 1.8253009E-02 11 3.5844386E-01 2.0074394E-01 1.0909178E-01 5.6491105E-02 2.4934054E-02 12 2.8053361E-01 6.3798795E-02 1.2417134E-02 3.5103180E-03 1.0631126E-03 13 7.6665357E-02 -3.7785003E-01 -3.2587835E-01 -1.9423577E-01 -8.8243039E-02 14 2.3031214E-03 -5.4690054E-01 -4.7080228E-01 -2.7168524E-01 -1.2394463E-01 15 4.8691567E-04 -1.7550808E-01 2.7466733E-01 2.7118216E-01 1.4060744E-01 16 -3.0698295E-04 -6.7284327E-03 7.5279159E-01 7.6373133E-01 3.9699782E-01 17 1.1813507E-04 -7.2968317E-04 2.1172270E-01 -2.5625182E-01 -2.2870397E-01 18 -4.5933056E-05 3.3877969E-04 5.5965419E-03 -8.5699072E-01 -6.8756961E-01 19 2.2263930E-05 -6.8009412E-05 1.6632664E-04 -1.9520681E-01 2.2475259E-01 20 -7.7261228E-06 2.3563819E-05 2.9245699E-05 -8.1289080E-04 8.2499314E-01 21 1.8902012E-06 -6.0258958E-06 -2.0828000E-05 -5.8719960E-04 2.0944353E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.5874009E-04 -8.3546977E-05 -4.4751164E-05 -2.3190973E-05 -1.0219581E-05 2 -5.0444536E-04 -2.6572201E-04 -1.4233797E-04 -7.3809783E-05 -3.2522637E-05 3 -1.1401653E-03 -6.0162318E-04 -3.2247546E-04 -1.6712342E-04 -7.3651582E-05 4 -2.3264284E-03 -1.2305047E-03 -6.5978481E-04 -3.4230277E-04 -1.5083337E-04 5 -4.5494189E-03 -2.4162095E-03 -1.2973353E-03 -6.7249140E-04 -2.9641712E-04 6 -8.7279635E-03 -4.6612195E-03 -2.5051957E-03 -1.3009739E-03 -5.7333389E-04 7 -1.6456642E-02 -8.8656186E-03 -4.7778029E-03 -2.4783663E-03 -1.0927476E-03 8 -2.9921708E-02 -1.6318569E-02 -8.8163229E-03 -4.5870483E-03 -2.0221127E-03 9 -5.0089357E-02 -2.7883115E-02 -1.5155834E-02 -7.8759116E-03 -3.4750722E-03 10 -7.0641167E-02 -4.0374492E-02 -2.2073211E-02 -1.1536753E-02 -5.0891926E-03 11 -7.1664909E-02 -4.0818611E-02 -2.2284604E-02 -1.1551647E-02 -5.1006190E-03 12 -3.8755786E-02 -9.0953327E-03 -1.8760459E-03 -5.7697292E-04 -1.8689069E-04 13 -5.8109534E-03 3.9211078E-02 3.3548967E-02 1.9967079E-02 9.0679799E-03 14 1.1580362E-03 4.0259745E-02 3.4609572E-02 1.9981144E-02 9.1163582E-03 15 7.9242064E-04 9.1412836E-03 -1.4078007E-02 -1.3921491E-02 -7.2205160E-03 16 4.7041781E-04 2.3100665E-04 -2.7653228E-02 -2.8068460E-02 -1.4592511E-02 17 2.9782391E-04 6.2587863E-06 -5.4883752E-03 6.6912397E-03 5.9651393E-03 18 1.6757928E-04 -1.2862697E-05 -7.1102091E-05 1.5629504E-02 1.2535667E-02 19 1.2377041E-04 -4.4105664E-06 2.0593918E-05 2.4102241E-03 -2.7684034E-03 20 4.8519693E-05 -2.1503861E-06 8.7380401E-06 7.0834069E-06 -6.6021153E-03 21 5.4170678E-05 -2.2265709E-06 1.0051727E-05 3.4667900E-06 -1.0181485E-03 Large component for kappa = -2 1 2 3 4 5 1 8.0786780E-07 4.5372265E-07 2.4855782E-07 1.2716700E-07 5.0939367E-08 2 3.9182597E-06 2.2033462E-06 1.2028170E-06 6.2139841E-07 2.4947777E-07 3 1.7763377E-05 1.0003327E-05 5.4798579E-06 2.8093542E-06 1.1258866E-06 4 7.4996809E-05 4.2343538E-05 2.3154223E-05 1.1947377E-05 4.7952700E-06 5 3.0702822E-04 1.7395009E-04 9.5405363E-05 4.8980591E-05 1.9636189E-05 6 1.2324441E-03 7.0160854E-04 3.8458854E-04 1.9843161E-04 7.9642937E-05 7 4.8102798E-03 2.7560377E-03 1.5157640E-03 7.7921336E-04 3.1248294E-04 8 1.7742833E-02 1.0268400E-02 5.6540924E-03 2.9199398E-03 1.1722152E-03 9 5.8725303E-02 3.4608882E-02 1.9178640E-02 9.8814070E-03 3.9648252E-03 10 1.6182788E-01 9.8430659E-02 5.4937454E-02 2.8489391E-02 1.1448590E-02 11 3.2711673E-01 2.0822533E-01 1.1799862E-01 6.1103673E-02 2.4547332E-02 12 3.8935229E-01 2.3222654E-01 1.2723504E-01 6.6024313E-02 2.6534404E-02 13 1.9064031E-01 -1.2702356E-01 -1.3526143E-01 -8.3062523E-02 -3.4695377E-02 14 1.6980148E-02 -5.9747241E-01 -5.5734264E-01 -3.2698907E-01 -1.3536553E-01 15 2.5205943E-03 -3.6693280E-01 -1.5148882E-01 -5.9209247E-02 -2.1278212E-02 16 -1.7760004E-03 -3.6833250E-02 7.4838046E-01 7.3917005E-01 3.4614605E-01 17 1.0181259E-03 -2.5040965E-03 4.5488215E-01 2.8467715E-01 1.0691569E-01 18 -5.1747865E-04 1.4819472E-03 2.9038894E-02 -8.7299888E-01 -5.9722619E-01 19 2.3576575E-04 -5.6327808E-04 3.3487818E-03 -4.3847978E-01 -2.2968668E-01 20 -8.6723399E-05 2.1981585E-04 -1.1553580E-03 -1.4496577E-02 7.3014557E-01 21 2.2156186E-05 -5.7892403E-05 2.9612176E-04 -1.9035282E-03 5.1736170E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2550919E-06 -7.0399871E-07 -3.8836224E-07 -1.9503203E-07 -7.7780765E-08 2 -6.6739395E-06 -3.7472666E-06 -2.0352661E-06 -1.0636993E-06 -4.2818806E-07 3 -2.8398304E-05 -1.5937776E-05 -8.7492867E-06 -4.4504000E-06 -1.7802700E-06 4 -1.1013250E-04 -6.1856688E-05 -3.3715061E-05 -1.7470694E-05 -7.0190025E-06 5 -3.9406745E-04 -2.2142740E-04 -1.2131401E-04 -6.2074846E-05 -2.4866137E-05 6 -1.3093055E-03 -7.3702262E-04 -4.0256674E-04 -2.0785119E-04 -8.3436409E-05 7 -3.9913098E-03 -2.2544976E-03 -1.2357576E-03 -6.3409189E-04 -2.5417336E-04 8 -1.0932616E-02 -6.2258425E-03 -3.4132833E-03 -1.7614334E-03 -7.0700452E-04 9 -2.5937939E-02 -1.5030070E-02 -8.2940515E-03 -4.2672490E-03 -1.7116078E-03 10 -5.0234532E-02 -3.0067692E-02 -1.6714152E-02 -8.6591337E-03 -3.4788972E-03 11 -7.0894849E-02 -4.4499860E-02 -2.5137626E-02 -1.3005062E-02 -5.2233938E-03 12 -5.9008484E-02 -3.4913771E-02 -1.9129249E-02 -9.9277401E-03 -3.9900295E-03 13 -2.0202566E-02 1.2838762E-02 1.3704241E-02 8.4193630E-03 3.5170463E-03 14 -1.2750940E-03 4.3867088E-02 4.0790000E-02 2.3914749E-02 9.8985559E-03 15 -1.3275070E-04 1.9142216E-02 7.9517648E-03 3.1435200E-03 1.1359799E-03 16 6.6184674E-05 1.3614264E-03 -2.7542436E-02 -2.7177907E-02 -1.2724792E-02 17 -2.6881125E-05 6.6789780E-05 -1.1901679E-02 -7.4529310E-03 -2.8021921E-03 18 9.4884381E-06 -2.7656588E-05 -5.2987485E-04 1.5915044E-02 1.0885068E-02 19 -2.9017061E-06 7.2072624E-06 -4.1465129E-05 5.4101039E-03 2.8338791E-03 20 6.8240386E-07 -1.8510330E-06 9.2978053E-06 1.1606392E-04 -5.8440454E-03 21 -1.0260515E-07 3.0586684E-07 -1.4534964E-06 9.2688959E-06 -2.5186572E-03 Large component for kappa = 2 1 2 3 4 1 3.3914441E-04 2.0044661E-04 9.8354073E-05 2.7104806E-05 2 5.3644124E-04 3.1969307E-04 1.5760854E-04 4.3261808E-05 3 2.4734525E-03 1.4671449E-03 7.2012549E-04 1.9869331E-04 4 7.9894363E-03 4.7933265E-03 2.3657147E-03 6.5026744E-04 5 2.9625521E-02 1.7831680E-02 8.7889426E-03 2.4252790E-03 6 9.4760359E-02 5.8176174E-02 2.8876053E-02 7.9508684E-03 7 2.3197036E-01 1.4333816E-01 7.1126395E-02 1.9654248E-02 8 3.7850452E-01 2.2632853E-01 1.1151704E-01 3.0606862E-02 9 3.3631236E-01 9.8518736E-02 2.9108713E-02 7.1859305E-03 10 1.2218807E-01 -3.2786578E-01 -2.3398361E-01 -6.9203170E-02 11 9.2177076E-03 -5.4260843E-01 -3.6119299E-01 -1.0316384E-01 12 1.0066452E-03 -2.3625545E-01 1.3631525E-01 6.0559838E-02 13 -5.6815851E-04 -2.1906434E-02 6.1633438E-01 2.3234304E-01 14 1.7265590E-04 -8.1387476E-04 3.7926168E-01 6.3581638E-02 15 -8.1150734E-05 1.3671176E-04 4.7780822E-02 -3.5440447E-01 16 2.8201660E-05 -5.5591813E-05 -1.6264361E-03 -5.4982272E-01 17 -7.7112009E-06 2.0058290E-05 7.1879568E-04 -3.2494183E-01 Small component for kappa = 2 1 2 3 4 1 -1.2257093E-04 -7.2306204E-05 -3.5378549E-05 -9.7861828E-06 2 -2.6937975E-04 -1.6153048E-04 -7.9934222E-05 -2.1870062E-05 3 -9.9070348E-04 -5.8761624E-04 -2.8808048E-04 -7.9634601E-05 4 -2.9099785E-03 -1.7495571E-03 -8.6436902E-04 -2.3743405E-04 5 -8.4911543E-03 -5.1134899E-03 -2.5201572E-03 -6.9565225E-04 6 -2.0319402E-02 -1.2483171E-02 -6.1976887E-03 -1.7063606E-03 7 -3.6095153E-02 -2.2329895E-02 -1.1083048E-02 -3.0628948E-03 8 -4.2529694E-02 -2.5494755E-02 -1.2571720E-02 -3.4508338E-03 9 -2.7238078E-02 -8.0608805E-03 -2.4095526E-03 -5.9710351E-04 10 -7.0270565E-03 1.9123586E-02 1.3641630E-02 4.0345579E-03 11 -3.1541767E-04 2.2813314E-02 1.5191056E-02 4.3394198E-03 12 9.9982162E-07 7.1217918E-03 -4.1036409E-03 -1.8236017E-03 13 2.7113781E-05 4.6015448E-04 -1.3161613E-02 -4.9617065E-03 14 3.6982328E-06 7.6218689E-06 -5.5645264E-03 -9.3337364E-04 15 3.3384979E-06 -2.7561142E-06 -4.4478861E-04 3.3084701E-03 16 5.4820154E-07 -1.8304569E-07 9.6827530E-06 3.1406049E-03 17 2.9003726E-07 -2.1695421E-07 -2.1780907E-06 1.0488529E-03 Large component for kappa = -3 1 2 3 4 1 4.3024907E-05 2.5433416E-05 1.2301471E-05 3.2059904E-06 2 1.5520934E-04 9.3876623E-05 4.6366171E-05 1.1992536E-05 3 9.3912598E-04 5.5921875E-04 2.7164097E-04 7.0721536E-05 4 4.4418544E-03 2.6848605E-03 1.3189579E-03 3.4216449E-04 5 2.0599028E-02 1.2461738E-02 6.0946913E-03 1.5854485E-03 6 7.7059579E-02 4.7576948E-02 2.3468557E-02 6.0994610E-03 7 2.0841344E-01 1.3009482E-01 6.4165369E-02 1.6713215E-02 8 3.7061281E-01 2.2742384E-01 1.1208486E-01 2.9103913E-02 9 3.6016431E-01 1.3770552E-01 5.2162123E-02 1.2903321E-02 10 1.4580169E-01 -2.7717426E-01 -2.0028434E-01 -5.5715943E-02 11 1.3291683E-02 -5.5552694E-01 -3.7651920E-01 -1.0244560E-01 12 1.2632905E-03 -2.7482236E-01 6.2918480E-02 3.3546848E-02 13 -6.5719221E-04 -3.0092683E-02 6.0008273E-01 2.1007074E-01 14 2.0175124E-04 -1.1793239E-03 4.2832137E-01 9.9109386E-02 15 -9.7322142E-05 1.3021424E-04 6.4584187E-02 -2.9517546E-01 16 3.3761101E-05 -6.0426336E-05 -2.1879749E-03 -5.4988495E-01 17 -9.2515957E-06 2.2753990E-05 1.0641300E-03 -3.8990916E-01 Small component for kappa = -3 1 2 3 4 1 -4.3400546E-05 -2.5430387E-05 -1.2219040E-05 -3.1909149E-06 2 -1.2801665E-04 -7.7424929E-05 -3.8345838E-05 -9.9029428E-06 3 -5.7603586E-04 -3.4112899E-04 -1.6529676E-04 -4.3048376E-05 4 -1.9899357E-03 -1.1982639E-03 -5.8831528E-04 -1.5256397E-04 5 -6.5990464E-03 -3.9751672E-03 -1.9417644E-03 -5.0505856E-04 6 -1.7380245E-02 -1.0691009E-02 -5.2690474E-03 -1.3691613E-03 7 -3.3291530E-02 -2.0714165E-02 -1.0208386E-02 -2.6586444E-03 8 -4.2247164E-02 -2.5869483E-02 -1.2744643E-02 -3.3090445E-03 9 -2.9550784E-02 -1.1322085E-02 -4.3035861E-03 -1.0655153E-03 10 -8.5771307E-03 1.6190056E-02 1.1693152E-02 3.2525837E-03 11 -5.6310522E-04 2.3387324E-02 1.5843777E-02 4.3107133E-03 12 -3.7766953E-05 8.3093290E-03 -1.8909435E-03 -1.0099182E-03 13 1.3826176E-05 6.4327298E-04 -1.2820440E-02 -4.4874801E-03 14 -2.8625730E-06 1.7480217E-05 -6.2878693E-03 -1.4549617E-03 15 8.7068368E-07 -1.2739059E-06 -6.0310878E-04 2.7556506E-03 16 -1.7856123E-07 3.6585041E-07 1.2514551E-05 3.1410636E-03 17 2.5698807E-08 -7.9235193E-08 -3.4391628E-06 1.2585968E-03 Large component for kappa = 3 1 2 1 7.8528586E-04 3.3719869E-04 2 3.1934359E-03 1.3704990E-03 3 1.7723071E-02 7.6506759E-03 4 6.6930675E-02 2.8958746E-02 5 1.8982066E-01 8.2270446E-02 6 3.5694756E-01 1.4610265E-01 7 3.9012820E-01 1.1895552E-01 8 2.0235047E-01 -1.2628231E-01 9 3.6057860E-02 -4.1324190E-01 10 6.6562415E-04 -4.3987523E-01 11 1.6087135E-04 -2.2310316E-01 12 -5.1945761E-05 -3.7573000E-02 Small component for kappa = 3 1 2 1 -2.4928277E-04 -1.0714890E-04 2 -8.3138088E-04 -3.5667206E-04 3 -3.3313299E-03 -1.4384209E-03 4 -9.0730059E-03 -3.9256549E-03 5 -1.8420579E-02 -7.9858585E-03 6 -2.4708779E-02 -1.0118516E-02 7 -1.9206130E-02 -5.8631638E-03 8 -7.0778623E-03 4.4156500E-03 9 -8.7574539E-04 1.0099786E-02 10 -9.5058741E-06 7.2766750E-03 11 -1.2170902E-06 2.3952625E-03 12 4.1031411E-07 2.4524486E-04 Large component for kappa = -4 1 2 1 4.9516374E-04 2.1048968E-04 2 2.5536587E-03 1.0802473E-03 3 1.5245639E-02 6.5053931E-03 4 6.1706460E-02 2.6350193E-02 5 1.8117809E-01 7.7699899E-02 6 3.5057285E-01 1.4261778E-01 7 3.9610507E-01 1.2401830E-01 8 2.1284461E-01 -1.0897755E-01 9 4.0017945E-02 -4.0129147E-01 10 8.5970810E-04 -4.4558641E-01 11 1.8221207E-04 -2.4062779E-01 12 -5.8629610E-05 -4.6769351E-02 Small component for kappa = -4 1 2 1 -1.9465475E-04 -8.2715689E-05 2 -7.1257139E-04 -3.0113368E-04 3 -2.9858990E-03 -1.2732830E-03 4 -8.4995801E-03 -3.6272219E-03 5 -1.7732684E-02 -7.6011919E-03 6 -2.4370136E-02 -9.9108122E-03 7 -1.9553627E-02 -6.1231619E-03 8 -7.4650521E-03 3.8138696E-03 9 -9.7913343E-04 9.8122911E-03 10 -1.4348813E-05 7.3735009E-03 11 -1.9152206E-06 2.5840537E-03 12 3.7060617E-07 3.0546649E-04 Bh. Basis set. ATOMIC WEIGHT = 262 WEIGHTED AVERAGE ENERGY (A.U.) -4.177192864675D+04 Family set (25,21,17:8,12:10) -4.177189876379E+04 29.9 mH s 5.392132430E+07 1.403420660E+07 4.578708765E+06 1.615347197E+06 6.058986427E+05 2.354334670E+05 9.425561073E+04 3.852930046E+04 1.605871573E+04 6.836573158E+03 2.981787378E+03 1.339188679E+03 6.113824914E+02 2.926255384E+02 1.454570846E+02 7.438198130E+01 3.808827593E+01 1.966490355E+01 1.013596200E+01 5.085482421E+00 2.415740156E+00 9.888240820E-01 3.768648421E-01 1.227572672E-01 4.432631517E-02 p 3.527395512E+07 8.498477191E+06 2.324987864E+06 6.945462300E+05 2.221995150E+05 7.535513341E+04 2.698180735E+04 1.020616999E+04 4.086974043E+03 1.731447792E+03 7.713714378E+02 3.587338742E+02 1.713792964E+02 8.484548289E+01 4.240261930E+01 2.130681049E+01 1.075049856E+01 5.243382887E+00 2.412590700E+00 1.023040951E+00 3.793568250E-01 d 3.852930046E+04 1.605871573E+04 6.836573158E+03 2.981787378E+03 1.339188679E+03 6.113824914E+02 2.926255384E+02 1.454570846E+02 7.438198130E+01 3.808827593E+01 1.966490355E+01 1.013596200E+01 5.085482421E+00 2.415740156E+00 9.888240820E-01 3.768648421E-01 1.227572672E-01 f 1.731447792E+03 7.713714378E+02 3.587338742E+02 1.713792964E+02 8.484548289E+01 4.240261930E+01 2.130681049E+01 1.075049856E+01 5.243382887E+00 2.412590700E+00 1.023040951E+00 3.793568250E-01 Large component for kappa = -1 1 2 3 4 5 1 1.1786613E-03 5.3264564E-04 2.6411930E-04 1.4121923E-04 7.4932213E-05 2 2.6968878E-03 1.2260280E-03 6.0857430E-04 3.2549855E-04 1.7270191E-04 3 5.2224600E-03 2.3914376E-03 1.1886792E-03 6.3593718E-04 3.3752376E-04 4 9.4253067E-03 4.3642220E-03 2.1733610E-03 1.1634610E-03 6.1738859E-04 5 1.6899636E-02 7.9409888E-03 3.9653667E-03 2.1238500E-03 1.1277973E-03 6 3.0102484E-02 1.4425111E-02 7.2264517E-03 3.8747818E-03 2.0566255E-03 7 5.3966458E-02 2.6517891E-02 1.3346316E-02 7.1619137E-03 3.8064831E-03 8 9.6493979E-02 4.8879672E-02 2.4723892E-02 1.3292124E-02 7.0571535E-03 9 1.6575569E-01 8.7391112E-02 4.4563275E-02 2.3988900E-02 1.2771237E-02 10 2.5205330E-01 1.3933142E-01 7.1651862E-02 3.8709630E-02 2.0551273E-02 11 2.8522354E-01 1.5881810E-01 8.1418819E-02 4.3796479E-02 2.3414520E-02 12 1.7290205E-01 2.6187506E-03 -2.0187855E-02 -1.4347792E-02 -8.5826503E-03 13 3.0275202E-02 -4.0074388E-01 -3.4852651E-01 -2.1699495E-01 -1.1929964E-01 14 2.9288506E-04 -5.2293343E-01 -5.7439562E-01 -3.8241549E-01 -2.1993310E-01 15 -2.3985667E-04 -1.5884553E-01 1.0923969E-01 1.4183893E-01 1.0231330E-01 16 2.8924212E-04 -7.5718945E-03 8.5877713E-01 1.1270901E+00 7.6454690E-01 17 -2.7764343E-04 1.3283190E-03 3.3921805E-01 2.5930256E-01 1.9043854E-01 18 2.1367478E-04 -1.0962341E-03 1.0095931E-02 -1.1549505E+00 -1.5674598E+00 19 -1.3351984E-04 8.4777799E-04 2.5457610E-03 -4.0459586E-01 -3.5087759E-01 20 7.0561008E-05 -4.8868885E-04 -1.1086438E-03 -4.4747717E-03 1.3364440E+00 21 -3.1169819E-05 2.1373739E-04 3.0276002E-04 -2.5438191E-03 3.4476208E-01 22 1.1844079E-05 -8.1690991E-05 -9.5229763E-05 6.7218778E-04 -1.7731268E-03 23 -4.5996848E-06 3.2439381E-05 3.8455039E-05 -1.9209318E-04 1.6563634E-03 24 1.7327742E-06 -1.2207258E-05 -1.3726537E-05 7.0435375E-05 -5.1649947E-04 25 -5.3787955E-07 3.7926831E-06 4.2310069E-06 -2.1373287E-05 1.5166048E-04 6 7 1 3.5435551E-05 1.1324029E-05 2 8.1678132E-05 2.6099692E-05 3 1.5961714E-04 5.1011181E-05 4 2.9202428E-04 9.3309778E-05 5 5.3335528E-04 1.7046943E-04 6 9.7299840E-04 3.1086974E-04 7 1.8001901E-03 5.7548414E-04 8 3.3401099E-03 1.0669362E-03 9 6.0396140E-03 1.9315584E-03 10 9.7361210E-03 3.1079687E-03 11 1.1053079E-02 3.5427575E-03 12 -4.0691864E-03 -1.3333340E-03 13 -5.7305047E-02 -1.8271948E-02 14 -1.0543191E-01 -3.4025357E-02 15 5.0026873E-02 1.6728029E-02 16 3.9241215E-01 1.2576124E-01 17 9.1382639E-02 3.2453940E-02 18 -9.5175960E-01 -3.2451208E-01 19 -2.1521984E-01 -6.1366802E-02 20 1.5117660E+00 5.4590261E-01 21 1.0318032E-01 6.5258265E-02 22 -1.2033943E+00 -7.8482719E-01 23 -2.2366696E-01 -9.9383105E-02 24 8.6471827E-03 8.7384983E-01 25 -2.5690565E-03 3.5381955E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.1500486E-03 -5.1784993E-04 -2.5663018E-04 -1.3718158E-04 -7.2802415E-05 2 -3.7658245E-03 -1.6957956E-03 -8.4026511E-04 -4.4925204E-04 -2.3827953E-04 3 -7.1380112E-03 -3.2193072E-03 -1.5959359E-03 -8.5313011E-04 -4.5283853E-04 4 -1.2879028E-02 -5.8151242E-03 -2.8826907E-03 -1.5415730E-03 -8.1747744E-04 5 -2.1567150E-02 -9.7651691E-03 -4.8450604E-03 -2.5903192E-03 -1.3753506E-03 6 -3.5223237E-02 -1.5999058E-02 -7.9404514E-03 -4.2480920E-03 -2.2523308E-03 7 -5.5119438E-02 -2.5220303E-02 -1.2543078E-02 -6.7093967E-03 -3.5641191E-03 8 -8.2378802E-02 -3.8140760E-02 -1.9011271E-02 -1.0184299E-02 -5.3995373E-03 9 -1.1216479E-01 -5.3259303E-02 -2.6727748E-02 -1.4328467E-02 -7.6213595E-03 10 -1.2904514E-01 -6.3741005E-02 -3.2279864E-02 -1.7375298E-02 -9.2129469E-03 11 -1.0615343E-01 -5.3282553E-02 -2.7117613E-02 -1.4567335E-02 -7.7850825E-03 12 -4.5624630E-02 -3.0671482E-03 2.5800886E-03 2.0388003E-03 1.2764669E-03 13 -5.5368267E-03 6.1588243E-02 5.2292508E-02 3.2394946E-02 1.7780517E-02 14 -4.9418416E-05 5.7492237E-02 6.1969872E-02 4.1135763E-02 2.3636829E-02 15 3.3600934E-05 1.2414857E-02 -7.8170381E-03 -1.0203866E-02 -7.3897869E-03 16 -2.8714388E-05 4.4451399E-04 -4.6917823E-02 -6.1258400E-02 -4.1506852E-02 17 2.0023034E-05 -6.7953834E-05 -1.3332857E-02 -1.0251145E-02 -7.5616527E-03 18 -1.1955097E-05 4.1670191E-05 -2.7906769E-04 3.2389837E-02 4.3889519E-02 19 6.1334432E-06 -2.3606418E-05 -5.4936948E-05 8.1567163E-03 7.0843731E-03 20 -2.7221585E-06 1.0309682E-05 1.7582231E-05 6.4703919E-05 -1.9051415E-02 21 1.0250450E-06 -3.5238527E-06 -3.7085899E-06 2.4630364E-05 -3.3883586E-03 22 -3.3911399E-07 1.0447004E-06 8.7000234E-07 -4.0690163E-06 1.1179972E-05 23 1.1968828E-07 -3.3220750E-07 -2.5476293E-07 6.8086524E-07 -6.4394425E-06 24 -4.2655661E-08 1.0619144E-07 7.0986464E-08 -1.3050357E-07 1.1478078E-06 25 1.3797977E-08 -3.1822085E-08 -1.9386205E-08 1.9705274E-08 -2.0307407E-07 6 7 1 -3.4424396E-05 -1.1002211E-05 2 -1.1269985E-04 -3.6007930E-05 3 -2.1410932E-04 -6.8436370E-05 4 -3.8669072E-04 -1.2353315E-04 5 -6.5022623E-04 -2.0786197E-04 6 -1.0655767E-03 -3.4036364E-04 7 -1.6848679E-03 -5.3870516E-04 8 -2.5552088E-03 -8.1602208E-04 9 -3.6025870E-03 -1.1522707E-03 10 -4.3637547E-03 -1.3927661E-03 11 -3.6747003E-03 -1.1778011E-03 12 6.0279182E-04 1.9989547E-04 13 8.5385373E-03 2.7219596E-03 14 1.1328775E-02 3.6558600E-03 15 -3.6082196E-03 -1.2086082E-03 16 -2.1297412E-02 -6.8249994E-03 17 -3.6402829E-03 -1.2906930E-03 18 2.6640105E-02 9.0827025E-03 19 4.3521849E-03 1.2426674E-03 20 -2.1542268E-02 -7.7785361E-03 21 -1.0153198E-03 -6.4191600E-04 22 7.5628667E-03 4.9319385E-03 23 8.6783004E-04 3.8562806E-04 24 -1.9151641E-05 -1.9348991E-03 25 3.4194021E-06 -4.7077095E-04 Large component for kappa = 1 1 2 3 4 5 1 3.9354291E-04 2.0711685E-04 1.1110511E-04 5.7850277E-05 2.5829434E-05 2 1.1541397E-03 6.0750486E-04 3.2589667E-04 1.6969728E-04 7.5767322E-05 3 2.5148551E-03 1.3242556E-03 7.1048251E-04 3.6994211E-04 1.6517686E-04 4 4.9969669E-03 2.6330184E-03 1.4128503E-03 7.3577017E-04 3.2851436E-04 5 9.5824926E-03 5.0566369E-03 2.7145187E-03 1.4135352E-03 6.3116987E-04 6 1.8247002E-02 9.6588945E-03 5.1887753E-03 2.7034765E-03 1.2071459E-03 7 3.5269099E-02 1.8794466E-02 1.0115745E-02 5.2699543E-03 2.3536933E-03 8 6.9970126E-02 3.7747301E-02 2.0375058E-02 1.0635612E-02 4.7502604E-03 9 1.3930679E-01 7.6726975E-02 4.1661706E-02 2.1741439E-02 9.7177344E-03 10 2.5432154E-01 1.4362170E-01 7.8426030E-02 4.1129659E-02 1.8381767E-02 11 3.5660579E-01 1.9932900E-01 1.0844846E-01 5.6408535E-02 2.5226815E-02 12 2.8359635E-01 6.8573509E-02 1.5761593E-02 5.3631698E-03 1.9109582E-03 13 7.9973230E-02 -3.6812182E-01 -3.1816371E-01 -1.9058156E-01 -8.7770925E-02 14 2.6345683E-03 -5.5038360E-01 -4.7592855E-01 -2.7657059E-01 -1.2795416E-01 15 5.2153094E-04 -1.8235016E-01 2.5749787E-01 2.5959728E-01 1.3704829E-01 16 -3.3357776E-04 -7.2975015E-03 7.5616979E-01 7.7148773E-01 4.0724636E-01 17 1.3447359E-04 -8.1259471E-04 2.2050013E-01 -2.3759620E-01 -2.2110441E-01 18 -5.4828823E-05 3.8254849E-04 5.9036586E-03 -8.6435241E-01 -7.0822450E-01 19 2.6458648E-05 -8.6783266E-05 2.7086231E-04 -2.0090444E-01 2.2375819E-01 20 -9.2984328E-06 3.0095076E-05 -1.2933352E-05 -7.6193971E-04 8.3270711E-01 21 2.2503570E-06 -7.8217978E-06 -1.0771246E-05 -5.7262760E-04 2.0603004E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.6630195E-04 -8.7585919E-05 -4.6996724E-05 -2.4465439E-05 -1.0924201E-05 2 -5.2885972E-04 -2.7877950E-04 -1.4959347E-04 -7.7924392E-05 -3.4791119E-05 3 -1.1904462E-03 -6.2856369E-04 -3.3750452E-04 -1.7570878E-04 -7.8462216E-05 4 -2.4143431E-03 -1.2778821E-03 -6.8638153E-04 -3.5771658E-04 -1.5971657E-04 5 -4.6882992E-03 -2.4914113E-03 -1.3400368E-03 -6.9779125E-04 -3.1164824E-04 6 -8.9269341E-03 -4.7704424E-03 -2.5683156E-03 -1.3397982E-03 -5.9827810E-04 7 -1.6712737E-02 -9.0074147E-03 -4.8625228E-03 -2.5337958E-03 -1.1320085E-03 8 -3.0217103E-02 -1.6485337E-02 -8.9210896E-03 -4.6625364E-03 -2.0826644E-03 9 -5.0438689E-02 -2.8067508E-02 -1.5279361E-02 -7.9759144E-03 -3.5658715E-03 10 -7.1215599E-02 -4.0660574E-02 -2.2257316E-02 -1.1684329E-02 -5.2226149E-03 11 -7.2790659E-02 -4.1393047E-02 -2.2626446E-02 -1.1781442E-02 -5.2709436E-03 12 -4.0050672E-02 -1.0011024E-02 -2.4190867E-03 -8.6825010E-04 -3.1896168E-04 13 -6.2469485E-03 3.9087855E-02 3.3502345E-02 2.0037213E-02 9.2244831E-03 14 1.1996648E-03 4.1437057E-02 3.5775739E-02 2.0798242E-02 9.6229908E-03 15 8.2997530E-04 9.7126720E-03 -1.3478816E-02 -1.3615097E-02 -7.1904826E-03 16 4.9453325E-04 2.5587258E-04 -2.8410714E-02 -2.8999357E-02 -1.5310122E-02 17 3.1207189E-04 7.5172682E-06 -5.8525985E-03 6.3503024E-03 5.9024121E-03 18 1.7565605E-04 -1.4706900E-05 -7.7899989E-05 1.6154170E-02 1.3231837E-02 19 1.3023446E-04 -4.7767614E-06 2.0455708E-05 2.5484458E-03 -2.8313561E-03 20 5.0902904E-05 -2.4600397E-06 9.5277707E-06 6.8437573E-06 -6.8703556E-03 21 5.7775643E-05 -2.5299589E-06 1.0686114E-05 3.4804482E-06 -1.0337374E-03 Large component for kappa = -2 1 2 3 4 5 1 8.2073021E-07 4.6206760E-07 2.5379157E-07 1.3052006E-07 5.3091139E-08 2 3.9315948E-06 2.2164221E-06 1.2130504E-06 6.2980311E-07 2.5682231E-07 3 1.7643686E-05 9.9599991E-06 5.4703017E-06 2.8189316E-06 1.1472511E-06 4 7.3762528E-05 4.1749332E-05 2.2887865E-05 1.1868935E-05 4.8383961E-06 5 2.9930295E-04 1.6997864E-04 9.3468026E-05 4.8233038E-05 1.9637013E-05 6 1.1919818E-03 6.8021922E-04 3.7382160E-04 1.9384267E-04 7.9018486E-05 7 4.6263593E-03 2.6568618E-03 1.4649798E-03 7.5697881E-04 3.0828901E-04 8 1.7029979E-02 9.8775408E-03 5.4526019E-03 2.8299815E-03 1.1538705E-03 9 5.6497311E-02 3.3351759E-02 1.8526573E-02 9.5942875E-03 3.9095270E-03 10 1.5681873E-01 9.5470428E-02 5.3402668E-02 2.7829294E-02 1.1358184E-02 11 3.2141554E-01 2.0463364E-01 1.1619822E-01 6.0480800E-02 2.4675035E-02 12 3.9178555E-01 2.3633078E-01 1.3034576E-01 6.8017709E-02 2.7771995E-02 13 1.9941094E-01 -1.0855401E-01 -1.2149300E-01 -7.5613390E-02 -3.2164051E-02 14 1.9574437E-02 -5.9208543E-01 -5.5321699E-01 -3.2657212E-01 -1.3735462E-01 15 2.4924635E-03 -3.8177758E-01 -1.8069624E-01 -7.9769114E-02 -3.0653419E-02 16 -1.7651741E-03 -4.0891177E-02 7.3749726E-01 7.3173265E-01 3.4876476E-01 17 1.0231206E-03 -2.6619543E-03 4.7394814E-01 3.2059472E-01 1.2768189E-01 18 -5.2564193E-04 1.5727445E-03 3.2710896E-02 -8.6823553E-01 -6.0637562E-01 19 2.4173566E-04 -6.1035572E-04 3.4139848E-03 -4.5534966E-01 -2.5315018E-01 20 -8.9046913E-05 2.3824585E-04 -1.1916909E-03 -1.5929796E-02 7.4119641E-01 21 2.2536705E-05 -6.2733221E-05 3.0021706E-04 -1.9128360E-03 5.1784571E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2607016E-06 -7.0873170E-07 -3.9205964E-07 -1.9797390E-07 -8.0136126E-08 2 -6.6584473E-06 -3.7485093E-06 -2.0409542E-06 -1.0717636E-06 -4.3833826E-07 3 -2.8091908E-05 -1.5803240E-05 -8.6986680E-06 -4.4479640E-06 -1.8065298E-06 4 -1.0820905E-04 -6.0932088E-05 -3.3294810E-05 -1.7338335E-05 -7.0758164E-06 5 -3.8535552E-04 -2.1705428E-04 -1.1923033E-04 -6.1323563E-05 -2.4944937E-05 6 -1.2767528E-03 -7.2046459E-04 -3.9452246E-04 -2.0471687E-04 -8.3467522E-05 7 -3.8906730E-03 -2.2026412E-03 -1.2104229E-03 -6.2427600E-04 -2.5412357E-04 8 -1.0682756E-02 -6.0959659E-03 -3.3503033E-03 -1.7375519E-03 -7.0833003E-04 9 -2.5481449E-02 -1.4786412E-02 -8.1786290E-03 -4.2292679E-03 -1.7227399E-03 10 -4.9791174E-02 -2.9819431E-02 -1.6611003E-02 -8.6476074E-03 -3.5285606E-03 11 -7.1293823E-02 -4.4742259E-02 -2.5323051E-02 -1.3167896E-02 -5.3709880E-03 12 -6.0775098E-02 -3.6346184E-02 -2.0041153E-02 -1.0458499E-02 -4.2703732E-03 13 -2.1634666E-02 1.1162872E-02 1.2555058E-02 7.8203530E-03 3.3271270E-03 14 -1.5035233E-03 4.4451993E-02 4.1396871E-02 2.4419424E-02 1.0268941E-02 15 -1.3449272E-04 2.0368528E-02 9.6842898E-03 4.3071065E-03 1.6602872E-03 16 6.7455963E-05 1.5460301E-03 -2.7759835E-02 -2.7516102E-02 -1.3112400E-02 17 -2.7757396E-05 7.2850960E-05 -1.2694791E-02 -8.5908273E-03 -3.4244334E-03 18 9.9294264E-06 -3.0168300E-05 -6.1176083E-04 1.6219900E-02 1.1325211E-02 19 -3.0797799E-06 8.0592130E-06 -4.3417004E-05 5.7721558E-03 3.2088862E-03 20 7.3108511E-07 -2.0815792E-06 9.8820246E-06 1.3148431E-04 -6.1163536E-03 21 -1.1007365E-07 3.4550766E-07 -1.5197116E-06 9.6174270E-06 -2.6023151E-03 Large component for kappa = 2 1 2 3 4 1 3.4449084E-04 2.0432786E-04 1.0104410E-04 2.9403646E-05 2 5.3903748E-04 3.2230367E-04 1.6012537E-04 4.6395101E-05 3 2.4813743E-03 1.4771006E-03 7.3070965E-04 2.1291091E-04 4 7.9601261E-03 4.7917142E-03 2.3833153E-03 6.9157207E-04 5 2.9407981E-02 1.7762072E-02 8.8233103E-03 2.5711614E-03 6 9.3929758E-02 5.7851419E-02 2.8938820E-02 8.4123380E-03 7 2.3031527E-01 1.4279060E-01 7.1411869E-02 2.0839652E-02 8 3.7738205E-01 2.2654255E-01 1.1250661E-01 3.2595065E-02 9 3.3780417E-01 1.0142131E-01 3.0888853E-02 8.0945537E-03 10 1.2416419E-01 -3.2440215E-01 -2.3438774E-01 -7.3423682E-02 11 9.5963371E-03 -5.4354975E-01 -3.6572324E-01 -1.1038463E-01 12 1.0073140E-03 -2.3863579E-01 1.3473024E-01 6.4139216E-02 13 -5.7784541E-04 -2.2408462E-02 6.1796041E-01 2.4849436E-01 14 1.7859893E-04 -8.2482707E-04 3.7853382E-01 6.5194421E-02 15 -8.4301137E-05 1.4729710E-04 4.7104676E-02 -3.7715183E-01 16 3.0024378E-05 -5.5732002E-05 -1.4880449E-03 -5.4917118E-01 17 -8.0999277E-06 2.1859130E-05 7.2369599E-04 -2.9729658E-01 Small component for kappa = 2 1 2 3 4 1 -1.2465547E-04 -7.3811758E-05 -3.6401172E-05 -1.0635802E-05 2 -2.7193519E-04 -1.6359004E-04 -8.1579015E-05 -2.3552295E-05 3 -9.9791176E-04 -5.9407272E-04 -2.9354225E-04 -8.5708403E-05 4 -2.9227885E-03 -1.7632039E-03 -8.7790436E-04 -2.5455524E-04 5 -8.5197086E-03 -5.1486835E-03 -2.5574297E-03 -7.4551757E-04 6 -2.0403303E-02 -1.2575253E-02 -6.2921560E-03 -1.8289184E-03 7 -3.6345224E-02 -2.2560240E-02 -1.1285515E-02 -3.2937694E-03 8 -4.3032471E-02 -2.5898463E-02 -1.2872175E-02 -3.7297442E-03 9 -2.7775467E-02 -8.4250350E-03 -2.5949380E-03 -6.8251669E-04 10 -7.2536214E-03 1.9219778E-02 1.3880361E-02 4.3480218E-03 11 -3.3486933E-04 2.3230985E-02 1.5636134E-02 4.7200190E-03 12 1.8691131E-06 7.3187643E-03 -4.1259183E-03 -1.9647798E-03 13 2.8269650E-05 4.7951942E-04 -1.3444804E-02 -5.4065414E-03 14 3.8501758E-06 7.8097661E-06 -5.6768596E-03 -9.7830022E-04 15 3.5517595E-06 -2.9888166E-06 -4.5077670E-04 3.6200332E-03 16 5.8476695E-07 -2.1254737E-07 9.2454849E-06 3.2543746E-03 17 3.2403194E-07 -2.4504299E-07 -2.2870954E-06 1.0054967E-03 Large component for kappa = -3 1 2 3 4 1 4.2799757E-05 2.5403520E-05 1.2388066E-05 3.4083603E-06 2 1.5319585E-04 9.2977740E-05 4.6296002E-05 1.2620655E-05 3 9.2547725E-04 5.5327117E-04 2.7095187E-04 7.4453120E-05 4 4.3694279E-03 2.6506448E-03 1.3127707E-03 3.5915099E-04 5 2.0266931E-02 1.2306900E-02 6.0681723E-03 1.6656009E-03 6 7.5969167E-02 4.7067081E-02 2.3406402E-02 6.4166423E-03 7 2.0627420E-01 1.2922966E-01 6.4262666E-02 1.7661759E-02 8 3.6902153E-01 2.2742672E-01 1.1302317E-01 3.0954063E-02 9 3.6186641E-01 1.4115308E-01 5.4475715E-02 1.4245722E-02 10 1.4846477E-01 -2.7238049E-01 -1.9963040E-01 -5.8784285E-02 11 1.3897759E-02 -5.5621660E-01 -3.8131242E-01 -1.0957785E-01 12 1.2688072E-03 -2.7810772E-01 5.9371118E-02 3.4796985E-02 13 -6.6826083E-04 -3.0926361E-02 6.0148074E-01 2.2442703E-01 14 2.0820125E-04 -1.2064480E-03 4.2860319E-01 1.0413574E-01 15 -1.0108733E-04 1.4278295E-04 6.3992565E-02 -3.1454698E-01 16 3.5919191E-05 -6.0757616E-05 -2.0441790E-03 -5.5227858E-01 17 -9.7050456E-06 2.5171381E-05 1.0862661E-03 -3.6588539E-01 Small component for kappa = -3 1 2 3 4 1 -4.3344173E-05 -2.5502153E-05 -1.2353211E-05 -3.4073098E-06 2 -1.2733695E-04 -7.7272742E-05 -3.8584183E-05 -1.0498658E-05 3 -5.7341854E-04 -3.4090106E-04 -1.6652915E-04 -4.5779094E-05 4 -1.9812193E-03 -1.1972322E-03 -5.9259295E-04 -1.6205329E-04 5 -6.5803826E-03 -3.9784643E-03 -1.9591934E-03 -5.3769661E-04 6 -1.7380748E-02 -1.0727601E-02 -5.3300524E-03 -1.4608815E-03 7 -3.3440437E-02 -2.0881099E-02 -1.0374977E-02 -2.8510420E-03 8 -4.2705608E-02 -2.6261596E-02 -1.3045725E-02 -3.5726151E-03 9 -3.0150434E-02 -1.1784082E-02 -4.5630215E-03 -1.1942801E-03 10 -8.8738976E-03 1.6160880E-02 1.1838740E-02 3.4858134E-03 11 -5.9859076E-04 2.3804519E-02 1.6311204E-02 4.6871722E-03 12 -3.8592577E-05 8.5555833E-03 -1.8144637E-03 -1.0655743E-03 13 1.4323796E-05 6.7357205E-04 -1.3092450E-02 -4.8844569E-03 14 -3.0198559E-06 1.8284932E-05 -6.4315079E-03 -1.5626565E-03 15 9.2980340E-07 -1.4346287E-06 -6.1443834E-04 3.0192553E-03 16 -1.9736586E-07 3.8310506E-07 1.2132585E-05 3.2729093E-03 17 2.8280862E-08 -9.1616767E-08 -3.6788513E-06 1.2375228E-03 Large component for kappa = 3 1 2 1 7.4736663E-04 3.2869633E-04 2 3.0552698E-03 1.3406437E-03 3 1.6985582E-02 7.5082853E-03 4 6.4810211E-02 2.8686308E-02 5 1.8608975E-01 8.2617035E-02 6 3.5439789E-01 1.4872411E-01 7 3.9240300E-01 1.2410032E-01 8 2.0666139E-01 -1.2448159E-01 9 3.7605921E-02 -4.1861669E-01 10 6.6128643E-04 -4.4178037E-01 11 1.7619291E-04 -2.1402143E-01 12 -5.9878256E-05 -3.2330752E-02 Small component for kappa = 3 1 2 1 -2.4028504E-04 -1.0582162E-04 2 -8.1041404E-04 -3.5544196E-04 3 -3.2585897E-03 -1.4408434E-03 4 -8.9794198E-03 -3.9744960E-03 5 -1.8458044E-02 -8.1969774E-03 6 -2.5079379E-02 -1.0529886E-02 7 -1.9757203E-02 -6.2559058E-03 8 -7.3995604E-03 4.4551560E-03 9 -9.3595652E-04 1.0484150E-02 10 -9.5980514E-06 7.5081356E-03 11 -1.3953297E-06 2.3689125E-03 12 4.8460614E-07 2.1779845E-04 Large component for kappa = -4 1 2 1 4.6329534E-04 2.0207989E-04 2 2.4224847E-03 1.0489454E-03 3 1.4530130E-02 6.3576143E-03 4 5.9559837E-02 2.6052648E-02 5 1.7731335E-01 7.7992598E-02 6 3.4770905E-01 1.4522320E-01 7 3.9825413E-01 1.2935213E-01 8 2.1742110E-01 -1.0677944E-01 9 4.1754964E-02 -4.0682133E-01 10 8.7111282E-04 -4.4841079E-01 11 1.9879149E-04 -2.3121591E-01 12 -6.7020941E-05 -4.0246074E-02 Small component for kappa = -4 1 2 1 -1.8601577E-04 -8.1116408E-05 2 -6.9108149E-04 -2.9891683E-04 3 -2.9098992E-03 -1.2723867E-03 4 -8.3916199E-03 -3.6681996E-03 5 -1.7744672E-02 -7.8012285E-03 6 -2.4714640E-02 -1.0318632E-02 7 -2.0108391E-02 -6.5321818E-03 8 -7.8064806E-03 3.8249990E-03 9 -1.0469624E-03 1.0193719E-02 10 -1.4943348E-05 7.6233864E-03 11 -2.1557176E-06 2.5599506E-03 12 4.3848590E-07 2.7133750E-04 Hs. Basis set. ATOMIC WEIGHT = 265 WEIGHTED AVERAGE ENERGY (A.U.) -4.283926465859D+04 Family set (25,21,17:8,12:10) -4.283923463686E+04 30.0 mH s 5.378571825E+07 1.403395904E+07 4.597051359E+06 1.629710779E+06 6.145559233E+05 2.399405044E+05 9.643699428E+04 3.952573826E+04 1.649860471E+04 7.028096709E+03 3.065471029E+03 1.376644742E+03 6.284365395E+02 3.007529349E+02 1.495067255E+02 7.647580263E+01 3.919499358E+01 2.026324796E+01 1.045994663E+01 5.262532226E+00 2.516081497E+00 1.041911933E+00 4.029259049E-01 1.333841215E-01 4.837799818E-02 p 3.597795958E+07 8.769689764E+06 2.418159323E+06 7.266071411E+05 2.334342753E+05 7.938310680E+04 2.846133874E+04 1.076411041E+04 4.304399982E+03 1.819822769E+03 8.090004865E+02 3.755251641E+02 1.792674159E+02 8.861503742E+01 4.426925772E+01 2.225496393E+01 1.124589779E+01 5.495992473E+00 2.541263663E+00 1.084413162E+00 4.029223230E-01 d 3.952573826E+04 1.649860471E+04 7.028096709E+03 3.065471029E+03 1.376644742E+03 6.284365395E+02 3.007529349E+02 1.495067255E+02 7.647580263E+01 3.919499358E+01 2.026324796E+01 1.045994663E+01 5.262532226E+00 2.516081497E+00 1.041911933E+00 4.029259049E-01 1.333841215E-01 f 1.819822769E+03 8.090004865E+02 3.755251641E+02 1.792674159E+02 8.861503742E+01 4.426925772E+01 2.225496393E+01 1.124589779E+01 5.495992473E+00 2.541263663E+00 1.084413162E+00 4.029223230E-01 Large component for kappa = -1 1 2 3 4 5 1 1.2505350E-03 5.6858864E-04 2.8216619E-04 1.5110258E-04 8.0482115E-05 2 2.8474997E-03 1.3025322E-03 6.4707591E-04 3.4662930E-04 1.8461591E-04 3 5.4739479E-03 2.5223054E-03 1.2547685E-03 6.7234330E-04 3.5820768E-04 4 9.7960719E-03 4.5646618E-03 2.2751151E-03 1.2198385E-03 6.4978128E-04 5 1.7419956E-02 8.2376082E-03 4.1170478E-03 2.2085617E-03 1.1772582E-03 6 3.0770467E-02 1.4839551E-02 7.4406269E-03 3.9958961E-03 2.1290389E-03 7 5.4725084E-02 2.7062035E-02 1.3632266E-02 7.3269555E-03 3.9090664E-03 8 9.7119132E-02 4.9499793E-02 2.5058856E-02 1.3493262E-02 7.1914680E-03 9 1.6570936E-01 8.7833738E-02 4.4819711E-02 2.4164109E-02 1.2913345E-02 10 2.5068094E-01 1.3893268E-01 7.1450457E-02 3.8652587E-02 2.0598851E-02 11 2.8303640E-01 1.5663731E-01 8.0080166E-02 4.3099266E-02 2.3122680E-02 12 1.7211269E-01 -9.4061950E-04 -2.2920656E-02 -1.6017931E-02 -9.5327100E-03 13 3.0580784E-02 -4.0154400E-01 -3.5003944E-01 -2.1839053E-01 -1.2059201E-01 14 2.6038820E-04 -5.2002507E-01 -5.7030492E-01 -3.8024969E-01 -2.1954656E-01 15 -1.9358465E-04 -1.5756053E-01 1.1442685E-01 1.4780190E-01 1.0658394E-01 16 2.5400217E-04 -7.5049143E-03 8.5641851E-01 1.1271931E+00 7.6910145E-01 17 -2.5274852E-04 1.3326002E-03 3.3699139E-01 2.5241148E-01 1.8414965E-01 18 1.9756054E-04 -1.1072863E-03 1.0115610E-02 -1.1555034E+00 -1.5813833E+00 19 -1.2460581E-04 8.5975630E-04 2.4344937E-03 -4.0190007E-01 -3.3826164E-01 20 6.6689399E-05 -5.0087006E-04 -1.0579283E-03 -4.5445870E-03 1.3386741E+00 21 -2.9938644E-05 2.2253410E-04 2.8437310E-04 -2.4521208E-03 3.4132167E-01 22 1.1534044E-05 -8.6179982E-05 -8.8232223E-05 6.4304227E-04 -1.2936785E-03 23 -4.5008692E-06 3.4377812E-05 3.5780233E-05 -1.7806204E-04 1.4042718E-03 24 1.6838459E-06 -1.2847247E-05 -1.2571196E-05 6.4367928E-05 -4.1401280E-04 25 -5.1531045E-07 3.9353248E-06 3.8144159E-06 -1.9142992E-05 1.1714986E-04 6 7 1 3.8447786E-05 1.2588922E-05 2 8.8202323E-05 2.8878302E-05 3 1.7112418E-04 5.6033700E-05 4 3.1047858E-04 1.0164986E-04 5 5.6241657E-04 1.8417647E-04 6 1.0175308E-03 3.3311199E-04 7 1.8675281E-03 6.1166832E-04 8 3.4384296E-03 1.1254688E-03 9 6.1689137E-03 2.0212184E-03 10 9.8584616E-03 3.2251400E-03 11 1.1024044E-02 3.6186604E-03 12 -4.5668080E-03 -1.5248494E-03 13 -5.8535888E-02 -1.9140885E-02 14 -1.0631796E-01 -3.5121951E-02 15 5.2666837E-02 1.7927392E-02 16 3.9942010E-01 1.3147720E-01 17 8.8443753E-02 3.1820426E-02 18 -9.7321822E-01 -3.3967791E-01 19 -2.0803066E-01 -6.1964929E-02 20 1.5456875E+00 5.7879000E-01 21 8.6893170E-02 5.5291489E-02 22 -1.2101208E+00 -8.1850533E-01 23 -2.1953750E-01 -7.9404881E-02 24 6.3619199E-03 8.6732020E-01 25 -1.9366631E-03 3.5842788E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.2110258E-03 -5.4863113E-04 -2.7209780E-04 -1.4567560E-04 -7.7604233E-05 2 -3.9530974E-03 -1.7909729E-03 -8.8812428E-04 -4.7557303E-04 -2.5320465E-04 3 -7.4414533E-03 -3.3766939E-03 -1.6752831E-03 -8.9693868E-04 -4.7790273E-04 4 -1.3339931E-02 -6.0600288E-03 -3.0064763E-03 -1.6102525E-03 -8.5716380E-04 5 -2.2185214E-02 -1.0106211E-02 -5.0182470E-03 -2.6870844E-03 -1.4321573E-03 6 -3.6028231E-02 -1.6462500E-02 -8.1767948E-03 -4.3812700E-03 -2.3318265E-03 7 -5.6093094E-02 -2.5813276E-02 -1.2847552E-02 -6.8828902E-03 -3.6701732E-03 8 -8.3503455E-02 -3.8860570E-02 -1.9382639E-02 -1.0398879E-02 -5.5343827E-03 9 -1.1331662E-01 -5.4014259E-02 -2.7118626E-02 -1.4559485E-02 -7.7734510E-03 10 -1.3008730E-01 -6.4302555E-02 -3.2559011E-02 -1.7548175E-02 -9.3397491E-03 11 -1.0700390E-01 -5.3297935E-02 -2.7058982E-02 -1.4545395E-02 -7.8008860E-03 12 -4.6201851E-02 -2.3458595E-03 3.1825039E-03 2.4093345E-03 1.4864394E-03 13 -5.6937837E-03 6.2558751E-02 5.3211011E-02 3.3028654E-02 1.8206981E-02 14 -4.6569802E-05 5.7991478E-02 6.2382356E-02 4.1468721E-02 2.3921384E-02 15 3.0367995E-05 1.2494193E-02 -8.3140345E-03 -1.0786944E-02 -7.8068527E-03 16 -2.7277375E-05 4.4760189E-04 -4.7447484E-02 -6.2117521E-02 -4.2334394E-02 17 1.9511454E-05 -6.9446382E-05 -1.3439481E-02 -1.0130794E-02 -7.4278108E-03 18 -1.1857106E-05 4.2896574E-05 -2.8383282E-04 3.2895637E-02 4.4947306E-02 19 6.1900973E-06 -2.4434878E-05 -5.3596625E-05 8.2314735E-03 6.9400118E-03 20 -2.8079183E-06 1.0804575E-05 1.7198340E-05 6.6855972E-05 -1.9412863E-02 21 1.0847663E-06 -3.7612540E-06 -3.6294485E-06 2.4202605E-05 -3.4235816E-03 22 -3.6792962E-07 1.1343492E-06 8.6101585E-07 -3.9810561E-06 8.3752209E-06 23 1.3189098E-07 -3.6388358E-07 -2.5775551E-07 6.4458302E-07 -5.6440481E-06 24 -4.7140554E-08 1.1594995E-07 7.2763593E-08 -1.2113537E-07 9.5872977E-07 25 1.5127125E-08 -3.4304666E-08 -1.9954152E-08 1.7315233E-08 -1.6378125E-07 6 7 1 -3.7068615E-05 -1.2138501E-05 2 -1.2097928E-04 -3.9605696E-05 3 -2.2826036E-04 -7.4751652E-05 4 -4.0959751E-04 -1.3407817E-04 5 -6.8397097E-04 -2.2401545E-04 6 -1.1144418E-03 -3.6476004E-04 7 -1.7526417E-03 -5.7411142E-04 8 -2.6457593E-03 -8.6583133E-04 9 -3.7117812E-03 -1.2162308E-03 10 -4.4690469E-03 -1.4618015E-03 11 -3.7188945E-03 -1.2207079E-03 12 7.0955019E-04 2.3888113E-04 13 8.8353412E-03 2.8885389E-03 14 1.1581837E-02 3.8258277E-03 15 -3.8521172E-03 -1.3130317E-03 16 -2.1978743E-02 -7.2342539E-03 17 -3.5810211E-03 -1.2864672E-03 18 2.7651295E-02 9.6504209E-03 19 4.2757470E-03 1.2753654E-03 20 -2.2405763E-02 -8.3894327E-03 21 -8.7306551E-04 -5.5533158E-04 22 7.8066644E-03 5.2798449E-03 23 8.8077485E-04 3.1860244E-04 24 -1.4688994E-05 -2.0018414E-03 25 2.6933006E-06 -4.9822191E-04 Large component for kappa = 1 1 2 3 4 5 1 4.1083731E-04 2.1635494E-04 1.1625639E-04 6.0801086E-05 2.7482939E-05 2 1.2065175E-03 6.3547469E-04 3.4147543E-04 1.7859830E-04 8.0728470E-05 3 2.6171780E-03 1.3789985E-03 7.4109946E-04 3.8759688E-04 1.7520163E-04 4 5.1702821E-03 2.7260272E-03 1.4652182E-03 7.6642642E-04 3.4643764E-04 5 9.8503055E-03 5.2009096E-03 2.7966350E-03 1.4627594E-03 6.6123335E-04 6 1.8619887E-02 9.8610496E-03 5.3061047E-03 2.7768340E-03 1.2552469E-03 7 3.5690411E-02 1.9023662E-02 1.0255455E-02 5.3664018E-03 2.4264269E-03 8 7.0167338E-02 3.7852060E-02 2.0462546E-02 1.0728059E-02 4.8508346E-03 9 1.3860069E-01 7.6283516E-02 4.1477668E-02 2.1740335E-02 9.8374291E-03 10 2.5209978E-01 1.4216098E-01 7.7714634E-02 4.0930393E-02 1.8518682E-02 11 3.5476076E-01 1.9783771E-01 1.0773846E-01 5.6280754E-02 2.5480245E-02 12 2.8599594E-01 7.2276330E-02 1.8371865E-02 6.8188084E-03 2.5949919E-03 13 8.2902098E-02 -3.5962023E-01 -3.1148444E-01 -1.8748427E-01 -8.7450000E-02 14 2.9582331E-03 -5.5297567E-01 -4.7983246E-01 -2.8064437E-01 -1.3155182E-01 15 5.4925747E-04 -1.8838416E-01 2.4255814E-01 2.4970758E-01 1.3412091E-01 16 -3.5603713E-04 -7.8448520E-03 7.5866543E-01 7.7824793E-01 4.1676043E-01 17 1.4877910E-04 -8.8197373E-04 2.2826942E-01 -2.2160890E-01 -2.1479336E-01 18 -6.2795667E-05 4.2025907E-04 6.1943363E-03 -8.7076073E-01 -7.2796583E-01 19 3.0278171E-05 -1.0334557E-04 3.6334253E-04 -2.0560315E-01 2.2486831E-01 20 -1.0734403E-05 3.5746124E-05 -5.1029372E-05 -7.2102175E-04 8.3937036E-01 21 2.5693543E-06 -9.3808094E-06 -1.8481671E-06 -5.5022837E-04 2.0234243E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.7464921E-04 -9.2038747E-05 -4.9469298E-05 -2.5866965E-05 -1.1692972E-05 2 -5.5604118E-04 -2.9329705E-04 -1.5764891E-04 -8.2484571E-05 -3.7282939E-05 3 -1.2465770E-03 -6.5859612E-04 -3.5422583E-04 -1.8523422E-04 -8.3739650E-05 4 -2.5128063E-03 -1.3308391E-03 -7.1602840E-04 -3.7481965E-04 -1.6942448E-04 5 -4.8449866E-03 -2.5760680E-03 -1.3878916E-03 -7.2592748E-04 -3.2822820E-04 6 -9.1549467E-03 -4.8951099E-03 -2.6398274E-03 -1.3831954E-03 -6.2530320E-04 7 -1.7014173E-02 -9.1735724E-03 -4.9603981E-03 -2.5962993E-03 -1.1742969E-03 8 -3.0577053E-02 -1.6687110E-02 -9.0447153E-03 -4.7479996E-03 -2.1470935E-03 9 -5.0860644E-02 -2.8293007E-02 -1.5424872E-02 -8.0873917E-03 -3.6604820E-03 10 -7.1826150E-02 -4.0966592E-02 -2.2451878E-02 -1.1837191E-02 -5.3563369E-03 11 -7.3854439E-02 -4.1916146E-02 -2.2936411E-02 -1.1994654E-02 -5.4326414E-03 12 -4.1241482E-02 -1.0789362E-02 -2.8710182E-03 -1.1108077E-03 -4.3153623E-04 13 -6.6519526E-03 3.9034802E-02 3.3516861E-02 2.0141638E-02 9.3910645E-03 14 1.2421513E-03 4.2540806E-02 3.6851132E-02 2.1561208E-02 1.0107535E-02 15 8.6848986E-04 1.0252276E-02 -1.2955449E-02 -1.3368327E-02 -7.1835087E-03 16 5.1898020E-04 2.8057843E-04 -2.9129730E-02 -2.9894518E-02 -1.6011085E-02 17 3.2663712E-04 8.3727285E-06 -6.1977094E-03 6.0569196E-03 5.8632198E-03 18 1.8381674E-04 -1.6537507E-05 -8.4604936E-05 1.6661290E-02 1.3924192E-02 19 1.3685138E-04 -5.2149739E-06 2.0434353E-05 2.6766579E-03 -2.9200673E-03 20 5.3362211E-05 -2.7872464E-06 1.0317133E-05 6.6564192E-06 -7.1300160E-03 21 6.1454631E-05 -2.8633592E-06 1.1337458E-05 3.4400815E-06 -1.0461692E-03 Large component for kappa = -2 1 2 3 4 5 1 8.4019525E-07 4.7418533E-07 2.6111167E-07 1.3497570E-07 5.5680053E-08 2 3.9726837E-06 2.2452049E-06 1.2319196E-06 6.4273019E-07 2.6584310E-07 3 1.7637823E-05 9.9809838E-06 5.4957769E-06 2.8464964E-06 1.1748910E-06 4 7.2979304E-05 4.1407762E-05 2.2758212E-05 1.1859782E-05 4.9036894E-06 5 2.9338285E-04 1.6701796E-04 9.2072832E-05 4.7754492E-05 1.9718179E-05 6 1.1587140E-03 6.6284057E-04 3.6519581E-04 1.9030497E-04 7.8683162E-05 7 4.4695447E-03 2.5728785E-03 1.4222605E-03 7.3863378E-04 3.0509181E-04 8 1.6407338E-02 9.5376867E-03 5.2781629E-03 2.7529712E-03 1.1384810E-03 9 5.4511595E-02 3.2236552E-02 1.7949795E-02 9.3425513E-03 3.8610540E-03 10 1.5225241E-01 9.2786389E-02 5.2015829E-02 2.7237887E-02 1.1275299E-02 11 3.1597654E-01 2.0123055E-01 1.1449409E-01 5.9895783E-02 2.4783669E-02 12 3.9364271E-01 2.3970201E-01 1.3297379E-01 6.9762169E-02 2.8897082E-02 13 2.0764224E-01 -9.1623964E-02 -1.0894061E-01 -6.8792686E-02 -2.9765982E-02 14 2.2214486E-02 -5.8616105E-01 -5.4856984E-01 -3.2578679E-01 -1.3903748E-01 15 2.4533008E-03 -3.9553303E-01 -2.0740838E-01 -9.8705128E-02 -3.9519539E-02 16 -1.7411084E-03 -4.4999464E-02 7.2620634E-01 7.2406708E-01 3.5074643E-01 17 1.0198324E-03 -2.7999123E-03 4.9174455E-01 3.5394045E-01 1.4760504E-01 18 -5.2942825E-04 1.6494618E-03 3.6413209E-02 -8.6312542E-01 -6.1482472E-01 19 2.4565853E-04 -6.5146139E-04 3.4621107E-03 -4.7110214E-01 -2.7509710E-01 20 -9.0570285E-05 2.5420019E-04 -1.2215639E-03 -1.7341668E-02 7.5146955E-01 21 2.2711698E-05 -6.6944707E-05 3.0224760E-04 -1.9228768E-03 5.1833734E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2753931E-06 -7.1865756E-07 -3.9859657E-07 -2.0238389E-07 -8.3050742E-08 2 -6.6888178E-06 -3.7753900E-06 -2.0607155E-06 -1.0871751E-06 -4.5109724E-07 3 -2.7958612E-05 -1.5766156E-05 -8.7007107E-06 -4.4722804E-06 -1.8418801E-06 4 -1.0689212E-04 -6.0343038E-05 -3.3055750E-05 -1.7297472E-05 -7.1605908E-06 5 -3.7860107E-04 -2.1376801E-04 -1.1772603E-04 -6.0858944E-05 -2.5105809E-05 6 -1.2499901E-03 -7.0709106E-04 -3.8817357E-04 -2.0241426E-04 -8.3708739E-05 7 -3.8049432E-03 -2.1590572E-03 -1.1894514E-03 -6.1656497E-04 -2.5454389E-04 8 -1.0464614E-02 -5.9838868E-03 -3.2967298E-03 -1.7181709E-03 -7.1042058E-04 9 -2.5075479E-02 -1.4572813E-02 -8.0790734E-03 -4.1987673E-03 -1.7345941E-03 10 -4.9390804E-02 -2.9600525E-02 -1.6523806E-02 -8.6435889E-03 -3.5771719E-03 11 -7.1660186E-02 -4.4969475E-02 -2.5499806E-02 -1.3326532E-02 -5.5128784E-03 12 -6.2442687E-02 -3.7677248E-02 -2.0890889E-02 -1.0959807E-02 -4.5398408E-03 13 -2.3042252E-02 9.5608706E-03 1.1466555E-02 7.2504623E-03 3.1380832E-03 14 -1.7439457E-03 4.4959720E-02 4.1933325E-02 2.4884495E-02 1.0618136E-02 15 -1.3551064E-04 2.1562718E-02 1.1345675E-02 5.4287728E-03 2.1781420E-03 16 6.8168453E-05 1.7389130E-03 -2.7933363E-02 -2.7823162E-02 -1.3475084E-02 17 -2.8401562E-05 7.8528992E-05 -1.3471702E-02 -9.6991689E-03 -4.0477999E-03 18 1.0291397E-05 -3.2480180E-05 -6.9730735E-04 1.6507893E-02 1.1755978E-02 19 -3.2352277E-06 8.8629353E-06 -4.5176596E-05 6.1291207E-03 3.5788762E-03 20 7.7418966E-07 -2.2992774E-06 1.0424415E-05 1.4736291E-04 -6.3844229E-03 21 -1.1662715E-07 3.8314085E-07 -1.5755792E-06 9.9664774E-06 -2.6844775E-03 Large component for kappa = 2 1 2 3 4 1 3.5200802E-04 2.0951120E-04 1.0440362E-04 3.1783946E-05 2 5.4461993E-04 3.2671440E-04 1.6353410E-04 4.9555197E-05 3 2.5041724E-03 1.4958938E-03 7.4572990E-04 2.2733944E-04 4 7.9804552E-03 4.8199470E-03 2.4154879E-03 7.3310474E-04 5 2.9357371E-02 1.7792423E-02 8.9065937E-03 2.7154888E-03 6 9.3542722E-02 5.7799571E-02 2.9132823E-02 8.8583561E-03 7 2.2940823E-01 1.4268893E-01 7.1911888E-02 2.1957380E-02 8 3.7659835E-01 2.2683519E-01 1.1349738E-01 3.4388538E-02 9 3.3850005E-01 1.0295612E-01 3.1864026E-02 8.7447839E-03 10 1.2532877E-01 -3.2270968E-01 -2.3591400E-01 -7.7536874E-02 11 9.8233675E-03 -5.4404078E-01 -3.6950758E-01 -1.1672959E-01 12 1.0084213E-03 -2.3962872E-01 1.3578353E-01 6.8289280E-02 13 -5.8819087E-04 -2.2583303E-02 6.1984330E-01 2.6327607E-01 14 1.8518067E-04 -8.4303663E-04 3.7608765E-01 6.4904912E-02 15 -8.7394615E-05 1.6293444E-04 4.6100177E-02 -3.9765742E-01 16 3.1739685E-05 -5.7106226E-05 -1.2945205E-03 -5.4639902E-01 17 -8.4379435E-06 2.4061272E-05 7.1429590E-04 -2.7472631E-01 Small component for kappa = 2 1 2 3 4 1 -1.2752850E-04 -7.5788771E-05 -3.7669897E-05 -1.1518039E-05 2 -2.7610665E-04 -1.6663638E-04 -8.3712844E-05 -2.5268653E-05 3 -1.0105019E-03 -6.0373564E-04 -3.0064614E-04 -9.1860306E-05 4 -2.9511570E-03 -1.7863159E-03 -8.9613688E-04 -2.7175783E-04 5 -8.5848440E-03 -5.2060797E-03 -2.6059372E-03 -7.9482716E-04 6 -2.0552523E-02 -1.2708556E-02 -6.4072672E-03 -1.9480376E-03 7 -3.6657249E-02 -2.2828289E-02 -1.1507873E-02 -3.5142377E-03 8 -4.3512430E-02 -2.6277133E-02 -1.3158689E-02 -3.9874550E-03 9 -2.8213160E-02 -8.6707672E-03 -2.7139621E-03 -7.4760733E-04 10 -7.4254029E-03 1.9391614E-02 1.4169408E-02 4.6568959E-03 11 -3.4782871E-04 2.3601951E-02 1.6035877E-02 5.0665500E-03 12 2.6778962E-06 7.4653581E-03 -4.2235663E-03 -2.1248388E-03 13 2.9410827E-05 4.9144454E-04 -1.3718250E-02 -5.8269076E-03 14 3.9721498E-06 8.1039492E-06 -5.7560260E-03 -9.9402951E-04 15 3.7672148E-06 -3.2743223E-06 -4.5276087E-04 3.9179455E-03 16 6.2253046E-07 -2.3704537E-07 8.3956947E-06 3.3480211E-03 17 3.5775844E-07 -2.7467382E-07 -2.3389699E-06 9.6853656E-04 Large component for kappa = -3 1 2 3 4 1 4.2943048E-05 2.5589315E-05 1.2581340E-05 3.6207415E-06 2 1.5249350E-04 9.2872418E-05 4.6601935E-05 1.3267461E-05 3 9.1902530E-04 5.5153496E-04 2.7229686E-04 7.8246881E-05 4 4.3308059E-03 2.6367106E-03 1.3162000E-03 3.7627383E-04 5 2.0068772E-02 1.2231932E-02 6.0797851E-03 1.7446895E-03 6 7.5280530E-02 4.6804739E-02 2.3461308E-02 6.7220400E-03 7 2.0488430E-01 1.2881921E-01 6.4576218E-02 1.8555285E-02 8 3.6789492E-01 2.2762522E-01 1.1402881E-01 3.2636726E-02 9 3.6285968E-01 1.4339609E-01 5.6091920E-02 1.5347283E-02 10 1.5024550E-01 -2.6946365E-01 -2.0013287E-01 -6.1799299E-02 11 1.4306895E-02 -5.5673608E-01 -3.8568198E-01 -1.1596148E-01 12 1.2762305E-03 -2.7993029E-01 5.8397380E-02 3.6630667E-02 13 -6.8163315E-04 -3.1351560E-02 6.0352598E-01 2.3771409E-01 14 2.1602034E-04 -1.2396552E-03 4.2715139E-01 1.0730811E-01 15 -1.0501199E-04 1.6170585E-04 6.2971298E-02 -3.3227219E-01 16 3.8029042E-05 -6.2747550E-05 -1.8206770E-03 -5.5256862E-01 17 -1.0116777E-05 2.8174063E-05 1.0881076E-03 -3.4618557E-01 Small component for kappa = -3 1 2 3 4 1 -4.3595346E-05 -2.5751764E-05 -1.2577190E-05 -3.6304239E-06 2 -1.2757213E-04 -7.7678450E-05 -3.9086272E-05 -1.1103091E-05 3 -5.7424460E-04 -3.4268632E-04 -1.6875721E-04 -4.8520274E-05 4 -1.9841991E-03 -1.2032660E-03 -6.0027368E-04 -1.7152199E-04 5 -6.5926393E-03 -4.0003543E-03 -1.9857766E-03 -5.6978298E-04 6 -1.7441836E-02 -1.0802285E-02 -5.4097454E-03 -1.5496331E-03 7 -3.3654682E-02 -2.1088579E-02 -1.0562465E-02 -3.0345830E-03 8 -4.3154692E-02 -2.6640671E-02 -1.3339930E-02 -3.8177794E-03 9 -3.0655076E-02 -1.2137834E-02 -4.7635855E-03 -1.3044837E-03 10 -9.1104884E-03 1.6215518E-02 1.2037551E-02 3.7167800E-03 11 -6.2558364E-04 2.4186154E-02 1.6746749E-02 5.0349728E-03 12 -3.9428227E-05 8.7484494E-03 -1.8123621E-03 -1.1393254E-03 13 1.4860401E-05 6.9463058E-04 -1.3363629E-02 -5.2628631E-03 14 -3.1974478E-06 1.9179828E-05 -6.5415358E-03 -1.6433924E-03 15 9.9110859E-07 -1.6632807E-06 -6.2066262E-04 3.2738852E-03 16 -2.1620855E-07 4.0984899E-07 1.1176868E-05 3.3859627E-03 17 3.0717767E-08 -1.0647901E-07 -3.8416330E-06 1.2205221E-03 Large component for kappa = 3 1 2 1 7.1448070E-04 3.2125190E-04 2 2.9336517E-03 1.3139799E-03 3 1.6328277E-02 7.3773768E-03 4 6.2902038E-02 2.8433150E-02 5 1.8266608E-01 8.2914205E-02 6 3.5195904E-01 1.5114158E-01 7 3.9442431E-01 1.2891559E-01 8 2.1064455E-01 -1.2279168E-01 9 3.9045065E-02 -4.2361602E-01 10 6.5818404E-04 -4.4316726E-01 11 1.8908932E-04 -2.0567968E-01 12 -6.6990393E-05 -2.8232913E-02 Small component for kappa = 3 1 2 1 -2.3243483E-04 -1.0468612E-04 2 -7.9208192E-04 -3.5456745E-04 3 -3.1941474E-03 -1.4436512E-03 4 -8.8991202E-03 -4.0225953E-03 5 -1.8502850E-02 -8.4010496E-03 6 -2.5440507E-02 -1.0930480E-02 7 -2.0293114E-02 -6.6408670E-03 8 -7.7134306E-03 4.4939960E-03 9 -9.9487476E-04 1.0861479E-02 10 -9.6999031E-06 7.7298046E-03 11 -1.5524734E-06 2.3438109E-03 12 5.5663747E-07 1.9597606E-04 Large component for kappa = -4 1 2 1 4.3551647E-04 1.9451330E-04 2 2.3064800E-03 1.0203718E-03 3 1.3890450E-02 6.2194006E-03 4 5.7621343E-02 2.5768496E-02 5 1.7375350E-01 7.8222699E-02 6 3.4496802E-01 1.4760485E-01 7 4.0015851E-01 1.3434869E-01 8 2.2166614E-01 -1.0466649E-01 9 4.3378803E-02 -4.1192269E-01 10 8.8366234E-04 -4.5063618E-01 11 2.1292013E-04 -2.2254354E-01 12 -7.4586575E-05 -3.5171904E-02 Small component for kappa = -4 1 2 1 -1.7839615E-04 -7.9666711E-05 2 -6.7203414E-04 -2.9695332E-04 3 -2.8418267E-03 -1.2715710E-03 4 -8.2965939E-03 -3.7076566E-03 5 -1.7763671E-02 -7.9929204E-03 6 -2.5049833E-02 -1.0714360E-02 7 -2.0648153E-02 -6.9333864E-03 8 -8.1402698E-03 3.8341219E-03 9 -1.1135957E-03 1.0567058E-02 10 -1.5563701E-05 7.8628730E-03 11 -2.3780305E-06 2.5367804E-03 12 5.0381827E-07 2.4438188E-04 Mt. Basis set. ATOMIC WEIGHT = 266.0 WEIGHTED AVERAGE ENERGY (A.U.) -4.392860174258D+04 Family set (25,21,17:8,12:10) -4.392857149454E+04 30.3 mH s 5.387622055E+07 1.408686269E+07 4.630224674E+06 1.648436693E+06 6.245842765E+05 2.449048320E+05 9.877864840E+04 4.057966138E+04 1.695922250E+04 7.227003107E+03 3.151715063E+03 1.414964450E+03 6.457875912E+02 3.089780314E+02 1.535859824E+02 7.857701800E+01 4.030145036E+01 2.086054606E+01 1.078234205E+01 5.438304368E+00 2.616219553E+00 1.095657432E+00 4.288030208E-01 1.438602445E-01 5.239217363E-02 p 3.680273184E+07 9.070077956E+06 2.519699836E+06 7.613064991E+05 2.455505064E+05 8.371733164E+04 3.005034843E+04 1.136200674E+04 4.536665456E+03 1.913838465E+03 8.488490587E+02 3.932258895E+02 1.875445823E+02 9.254949865E+01 4.621175976E+01 2.323890570E+01 1.175852382E+01 5.757014899E+00 2.674299080E+00 1.147526937E+00 4.270489687E-01 d 4.057966138E+04 1.695922250E+04 7.227003107E+03 3.151715063E+03 1.414964450E+03 6.457875912E+02 3.089780314E+02 1.535859824E+02 7.857701800E+01 4.030145036E+01 2.086054606E+01 1.078234205E+01 5.438304368E+00 2.616219553E+00 1.095657432E+00 4.288030208E-01 1.438602445E-01 f 1.913838465E+03 8.488490587E+02 3.932258895E+02 1.875445823E+02 9.254949865E+01 4.621175976E+01 2.323890570E+01 1.175852382E+01 5.757014899E+00 2.674299080E+00 1.147526937E+00 4.270489687E-01 Large component for kappa = -1 1 2 3 4 5 1 1.3242589E-03 6.0582507E-04 3.0087308E-04 1.6136217E-04 8.6266868E-05 2 3.0017022E-03 1.3816389E-03 6.8690787E-04 3.6852016E-04 1.9700755E-04 3 5.7306258E-03 2.6571980E-03 1.3229190E-03 7.0993186E-04 3.7964353E-04 4 1.0172520E-02 4.7702156E-03 2.3794963E-03 1.2777350E-03 6.8316537E-04 5 1.7944707E-02 8.5398679E-03 4.2716315E-03 2.2949768E-03 1.2278831E-03 6 3.1439210E-02 1.5259052E-02 7.6573841E-03 4.1185565E-03 2.2026120E-03 7 5.5478917E-02 2.7609271E-02 1.3919633E-02 7.4928710E-03 4.0124874E-03 8 9.7733443E-02 5.0118582E-02 2.5392425E-02 1.3693502E-02 7.3255879E-03 9 1.6565389E-01 8.8268246E-02 4.5069553E-02 2.4334841E-02 1.3052757E-02 10 2.4932130E-01 1.3851870E-01 7.1234457E-02 3.8584796E-02 2.0638847E-02 11 2.8087680E-01 1.5442191E-01 7.8707639E-02 4.2377269E-02 2.2812485E-02 12 1.7129929E-01 -4.6302892E-03 -2.5757695E-02 -1.7755140E-02 -1.0526153E-02 13 3.0856178E-02 -4.0256639E-01 -3.5175107E-01 -2.1990531E-01 -1.2194896E-01 14 2.3268581E-04 -5.1701941E-01 -5.6608106E-01 -3.7796314E-01 -2.1906318E-01 15 -1.5146810E-04 -1.5602192E-01 1.2055051E-01 1.5466833E-01 1.1145924E-01 16 2.2167766E-04 -7.4173547E-03 8.5414523E-01 1.1276228E+00 7.7389902E-01 17 -2.2967447E-04 1.3439531E-03 3.3405136E-01 2.4326975E-01 1.7574688E-01 18 1.8248120E-04 -1.1231050E-03 1.0069287E-02 -1.1562936E+00 -1.5961430E+00 19 -1.1616077E-04 8.7432564E-04 2.3041943E-03 -3.9792169E-01 -3.2169816E-01 20 6.2945376E-05 -5.1445549E-04 -9.9476655E-04 -4.5899098E-03 1.3408592E+00 21 -2.8703091E-05 2.3205253E-04 2.5983007E-04 -2.3218697E-03 3.3612609E-01 22 1.1189301E-05 -9.0866076E-05 -7.8406636E-05 5.9738815E-04 -7.6607977E-04 23 -4.3731589E-06 3.6292757E-05 3.1839721E-05 -1.5684499E-04 1.1142828E-03 24 1.6256003E-06 -1.3475609E-05 -1.0968196E-05 5.5709392E-05 -2.9920898E-04 25 -4.9154319E-07 4.0786119E-06 3.2806777E-06 -1.6224382E-05 8.0043078E-05 6 7 1 4.1608705E-05 1.3919190E-05 2 9.5030376E-05 3.1788684E-05 3 1.8311376E-04 6.1258780E-05 4 3.2957967E-04 1.1024492E-04 5 5.9225924E-04 1.9814899E-04 6 1.0628558E-03 3.5550756E-04 7 1.9354229E-03 6.4761585E-04 8 3.5363923E-03 1.1827232E-03 9 6.2955840E-03 2.1072093E-03 10 9.9731001E-03 3.3340179E-03 11 1.0978811E-02 3.6802648E-03 12 -5.0936996E-03 -1.7301842E-03 13 -5.9782643E-02 -1.9988768E-02 14 -1.0711323E-01 -3.6120100E-02 15 5.5654852E-02 1.9244626E-02 16 4.0641085E-01 1.3699032E-01 17 8.4279187E-02 3.0644239E-02 18 -9.9539277E-01 -3.5469675E-01 19 -1.9696900E-01 -6.0885744E-02 20 1.5795929E+00 6.1141877E-01 21 6.6088880E-02 4.2121903E-02 22 -1.2154688E+00 -8.4934756E-01 23 -2.1503858E-01 -5.8218055E-02 24 4.4515331E-03 8.6199718E-01 25 -1.4237319E-03 3.6045688E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.2732229E-03 -5.8035377E-04 -2.8804670E-04 -1.5444603E-04 -8.2582125E-05 2 -4.1437829E-03 -1.8888982E-03 -9.3738924E-04 -5.0270321E-04 -2.6864951E-04 3 -7.7504982E-03 -3.5386136E-03 -1.7569428E-03 -9.4207459E-04 -5.0381657E-04 4 -1.3808398E-02 -6.3114504E-03 -3.1335798E-03 -1.6808361E-03 -8.9808171E-04 5 -2.2811930E-02 -1.0455422E-02 -5.1955695E-03 -2.7862230E-03 -1.4905136E-03 6 -3.6843359E-02 -1.6936082E-02 -8.4182132E-03 -4.5173412E-03 -2.4132350E-03 7 -5.7079177E-02 -2.6418397E-02 -1.3157960E-02 -7.0597244E-03 -3.7784316E-03 8 -8.4644175E-02 -3.9593930E-02 -1.9760290E-02 -1.0616890E-02 -5.6715195E-03 9 -1.1448926E-01 -5.4781354E-02 -2.7514270E-02 -1.4792876E-02 -7.9271282E-03 10 -1.3115501E-01 -6.4868348E-02 -3.2837266E-02 -1.7719820E-02 -9.4658571E-03 11 -1.0787365E-01 -5.3296802E-02 -2.6985729E-02 -1.4513874E-02 -7.8106796E-03 12 -4.6780170E-02 -1.5755150E-03 3.8223066E-03 2.8032223E-03 1.7107299E-03 13 -5.8487648E-03 6.3572863E-02 5.4169034E-02 3.3687727E-02 1.8649239E-02 14 -4.4243828E-05 5.8471805E-02 6.2768291E-02 4.1782354E-02 2.4194389E-02 15 2.7399509E-05 1.2549714E-02 -8.8942319E-03 -1.1451116E-02 -8.2784573E-03 16 -2.5976338E-05 4.4936529E-04 -4.7972443E-02 -6.2986994E-02 -4.3176828E-02 17 1.9063678E-05 -7.1242474E-05 -1.3512180E-02 -9.9106039E-03 -7.2011387E-03 18 -1.1789072E-05 4.4280398E-05 -2.8664720E-04 3.3400958E-02 4.6030141E-02 19 6.2604814E-06 -2.5330997E-05 -5.1759364E-05 8.2752923E-03 6.7036322E-03 20 -2.9007796E-06 1.1331767E-05 1.6592918E-05 6.8655424E-05 -1.9766967E-02 21 1.1485290E-06 -4.0141824E-06 -3.4764814E-06 2.3331242E-05 -3.4379842E-03 22 -3.9832639E-07 1.2286301E-06 8.2987213E-07 -3.7721463E-06 5.0887901E-06 23 1.4442036E-07 -3.9597166E-07 -2.5397796E-07 5.7397092E-07 -4.6187127E-06 24 -5.1744306E-08 1.2574092E-07 7.2926307E-08 -1.0413835E-07 7.1910686E-07 25 1.6499816E-08 -3.6798687E-08 -2.0211371E-08 1.3616177E-08 -1.1631568E-07 6 7 1 -3.9826761E-05 -1.3324073E-05 2 -1.2959666E-04 -4.3347860E-05 3 -2.4295753E-04 -8.1286453E-05 4 -4.3329116E-04 -1.4491607E-04 5 -7.1869997E-04 -2.4047875E-04 6 -1.1644841E-03 -3.8942980E-04 7 -1.8217159E-03 -6.0962304E-04 8 -2.7375047E-03 -9.1537323E-04 9 -3.8215693E-03 -1.2791775E-03 10 -4.5731640E-03 -1.5286039E-03 11 -3.7587765E-03 -1.2599726E-03 12 8.2519727E-04 2.8189003E-04 13 9.1397713E-03 3.0554092E-03 14 1.1827656E-02 3.9882329E-03 15 -4.1277590E-03 -1.4288173E-03 16 -2.2666751E-02 -7.6398203E-03 17 -3.4689857E-03 -1.2596766E-03 18 2.8694472E-02 1.0224281E-02 19 4.1132018E-03 1.2733042E-03 20 -2.3276530E-02 -9.0091345E-03 21 -6.7775529E-04 -4.3179893E-04 22 8.0409061E-03 5.6183304E-03 23 8.9000485E-04 2.4100251E-04 24 -1.0675815E-05 -2.0662106E-03 25 2.0608931E-06 -5.2141524E-04 Large component for kappa = 1 1 2 3 4 5 1 4.2877705E-04 2.2593088E-04 1.2159885E-04 6.3870335E-05 2.9204522E-05 2 1.2608468E-03 6.6446734E-04 3.5763355E-04 1.8785863E-04 8.5897306E-05 3 2.7230909E-03 1.4356137E-03 7.7277617E-04 4.0591307E-04 1.8560514E-04 4 5.3490903E-03 2.8218714E-03 1.5191877E-03 7.9809350E-04 3.6492823E-04 5 1.0125555E-02 5.3489356E-03 2.8808541E-03 1.5133304E-03 6.9201332E-04 6 1.9001853E-02 1.0067541E-02 5.4257921E-03 2.8517104E-03 1.3040173E-03 7 3.6122366E-02 1.9257326E-02 1.0397305E-02 5.4641177E-03 2.4992027E-03 8 7.0379526E-02 3.7961847E-02 2.0551566E-02 1.0820695E-02 4.9493393E-03 9 1.3792081E-01 7.5848790E-02 4.1294781E-02 2.1736965E-02 9.9496705E-03 10 2.4990647E-01 1.4070660E-01 7.6999406E-02 4.0721841E-02 1.8637148E-02 11 3.5287760E-01 1.9630558E-01 1.0699454E-01 5.6126480E-02 2.5703473E-02 12 2.8833014E-01 7.5822078E-02 2.0882922E-02 8.2312046E-03 3.2735722E-03 13 8.5887701E-02 -3.5117971E-01 -3.0484027E-01 -1.8435082E-01 -8.7020053E-02 14 3.3053476E-03 -5.5532164E-01 -4.8335382E-01 -2.8445849E-01 -1.3498631E-01 15 5.7696603E-04 -1.9442760E-01 2.2778511E-01 2.3981747E-01 1.3097777E-01 16 -3.7912748E-04 -8.4278702E-03 7.6081945E-01 7.8454713E-01 4.2584888E-01 17 1.6383250E-04 -9.4912366E-04 2.3601821E-01 -2.0581037E-01 -2.0817640E-01 18 -7.1296270E-05 4.5752475E-04 6.4863733E-03 -8.7700823E-01 -7.4739401E-01 19 3.4381818E-05 -1.2005355E-04 4.6020457E-04 -2.1007877E-01 2.2651107E-01 20 -1.2275082E-05 4.1416811E-05 -9.1025850E-05 -6.8565707E-04 8.4550393E-01 21 2.9095362E-06 -1.0934928E-05 7.5189322E-06 -5.2679842E-04 1.9881733E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.8334781E-04 -9.6676355E-05 -5.2046222E-05 -2.7332267E-05 -1.2498402E-05 2 -5.8439170E-04 -3.0843071E-04 -1.6605222E-04 -8.7256787E-05 -3.9896592E-05 3 -1.3050077E-03 -6.8983702E-04 -3.7162951E-04 -1.9517787E-04 -8.9256507E-05 4 -2.6149826E-03 -1.3857378E-03 -7.4677151E-04 -3.9259986E-04 -1.7951618E-04 5 -5.0070044E-03 -2.6634761E-03 -1.4372927E-03 -7.5502975E-04 -3.4533985E-04 6 -9.3899209E-03 -5.0232776E-03 -2.7132827E-03 -1.4278129E-03 -6.5294787E-04 7 -1.7323858E-02 -9.3436354E-03 -5.0603522E-03 -2.6601082E-03 -1.2170932E-03 8 -3.0945663E-02 -1.6892420E-02 -9.1700149E-03 -4.8344592E-03 -2.2115051E-03 9 -5.1290368E-02 -2.8520646E-02 -1.5570854E-02 -8.1990367E-03 -3.7539903E-03 10 -7.2442552E-02 -4.1271972E-02 -2.2644971E-02 -1.1988970E-02 -5.4877235E-03 11 -7.4926151E-02 -4.2436664E-02 -2.3243454E-02 -1.2206551E-02 -5.5924762E-03 12 -4.2457323E-02 -1.1572851E-02 -3.3259783E-03 -1.3567172E-03 -5.4797598E-04 13 -7.0772858E-03 3.8968304E-02 3.3520599E-02 2.0237535E-02 9.5487536E-03 14 1.2852944E-03 4.3652439E-02 3.7925275E-02 2.2326466E-02 1.0595441E-02 15 9.0872138E-04 1.0810487E-02 -1.2411299E-02 -1.3103373E-02 -7.1603024E-03 16 5.4462771E-04 3.0747909E-04 -2.9848974E-02 -3.0792500E-02 -1.6716317E-02 17 3.4175432E-04 9.1208277E-06 -6.5533770E-03 5.7507543E-03 5.8091882E-03 18 1.9232117E-04 -1.8481765E-05 -9.1570734E-05 1.7174636E-02 1.4631082E-02 19 1.4371481E-04 -5.7014054E-06 2.0340180E-05 2.8055610E-03 -3.0171777E-03 20 5.5957646E-05 -3.1446129E-06 1.1165455E-05 6.4920739E-06 -7.3881483E-03 21 6.5243718E-05 -3.2290043E-06 1.2004532E-05 3.3797219E-06 -1.0581420E-03 Large component for kappa = -2 1 2 3 4 5 1 8.5736160E-07 4.8506378E-07 2.6776917E-07 1.3912007E-07 5.8134129E-08 2 4.0040965E-06 2.2685955E-06 1.2478705E-06 6.5417582E-07 2.7412273E-07 3 1.7595364E-05 9.9812734E-06 5.5096485E-06 2.8680199E-06 1.1991615E-06 4 7.2081751E-05 4.0998552E-05 2.2589663E-05 1.1828803E-05 4.9548506E-06 5 2.8717819E-04 1.6387888E-04 9.0566948E-05 4.7208536E-05 1.9746459E-05 6 1.1250598E-03 6.4513932E-04 3.5633170E-04 1.8658607E-04 7.8153958E-05 7 4.3135393E-03 2.4889273E-03 1.3792662E-03 7.1988332E-04 3.0122029E-04 8 1.5791804E-02 9.2002611E-03 5.1039634E-03 2.6750206E-03 1.1207014E-03 9 5.2546257E-02 3.1129422E-02 1.7373855E-02 9.0877439E-03 3.8046855E-03 10 1.4769285E-01 9.0100506E-02 5.0619688E-02 2.6632850E-02 1.1168821E-02 11 3.1038653E-01 1.9772582E-01 1.1271807E-01 5.9260404E-02 2.4840339E-02 12 3.9521577E-01 2.4274932E-01 1.3539677E-01 7.1404448E-02 2.9969476E-02 13 2.1603708E-01 -7.4752510E-02 -9.6445049E-02 -6.1933546E-02 -2.7240979E-02 14 2.5095337E-02 -5.7941500E-01 -5.4308849E-01 -3.2444108E-01 -1.4033483E-01 15 2.4036896E-03 -4.0930749E-01 -2.3377703E-01 -1.1752733E-01 -4.8522141E-02 16 -1.7032421E-03 -4.9441440E-02 7.1377275E-01 7.1520569E-01 3.5166453E-01 17 1.0081982E-03 -2.9329062E-03 5.0960860E-01 3.8725029E-01 1.6796603E-01 18 -5.2889956E-04 1.7183936E-03 4.0379413E-02 -8.5721762E-01 -6.2213365E-01 19 2.4759617E-04 -6.8953440E-04 3.4991133E-03 -4.8693158E-01 -2.9700032E-01 20 -9.1335021E-05 2.6893144E-04 -1.2472603E-03 -1.8829259E-02 7.6072093E-01 21 2.2700767E-05 -7.0877278E-05 3.0305436E-04 -1.9376521E-03 5.1948579E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2864335E-06 -7.2660790E-07 -4.0402913E-07 -2.0627159E-07 -8.5718858E-08 2 -6.7031610E-06 -3.7931345E-06 -2.0755506E-06 -1.0999493E-06 -4.6246010E-07 3 -2.7770838E-05 -1.5698415E-05 -8.6851761E-06 -4.4874404E-06 -1.8719087E-06 4 -1.0541827E-04 -5.9660342E-05 -3.2763039E-05 -1.7225735E-05 -7.2247458E-06 5 -3.7144578E-04 -2.1023961E-04 -1.1607342E-04 -6.0306998E-05 -2.5200539E-05 6 -1.2223142E-03 -6.9311952E-04 -3.8144839E-04 -1.9986785E-04 -8.3738390E-05 7 -3.7170704E-03 -2.1140498E-03 -1.1675250E-03 -6.0821733E-04 -2.5436227E-04 8 -1.0240862E-02 -5.8680534E-03 -3.2406833E-03 -1.6971102E-03 -7.1088305E-04 9 -2.4654540E-02 -1.4349930E-02 -7.9734865E-03 -4.1643770E-03 -1.7427749E-03 10 -4.8957434E-02 -2.9361383E-02 -1.6424231E-02 -8.6320552E-03 -3.6190193E-03 11 -7.1981028E-02 -4.5167166E-02 -2.5658801E-02 -1.3475943E-02 -5.6472660E-03 12 -6.4115315E-02 -3.9001577E-02 -2.1737787E-02 -1.1462926E-02 -4.8111126E-03 13 -2.4522602E-02 7.8885411E-03 1.0330203E-02 6.6474364E-03 2.9251141E-03 14 -2.0136163E-03 4.5402274E-02 4.2406725E-02 2.5313461E-02 1.0947049E-02 15 -1.3591961E-04 2.2798642E-02 1.3054441E-02 6.5901170E-03 2.7249373E-03 16 6.8324944E-05 1.9525088E-03 -2.8052064E-02 -2.8079336E-02 -1.3803535E-02 17 -2.8822518E-05 8.4271456E-05 -1.4275913E-02 -1.0849904E-02 -4.7088743E-03 18 1.0579727E-05 -3.4723288E-05 -7.9150772E-04 1.6779271E-02 1.2174500E-02 19 -3.3703521E-06 9.6598183E-06 -4.6827270E-05 6.4988775E-03 3.9636889E-03 20 8.1255348E-07 -2.5156193E-06 1.0944146E-05 1.6458841E-04 -6.6484406E-03 21 -1.2252123E-07 4.2087759E-07 -1.6251454E-06 1.0342433E-05 -2.7698110E-03 Large component for kappa = 2 1 2 3 4 1 3.5922021E-04 2.1453095E-04 1.0770562E-04 3.4072277E-05 2 5.5010981E-04 3.3107751E-04 1.6692891E-04 5.2551422E-05 3 2.5260147E-03 1.5141141E-03 7.6050209E-04 2.4093170E-04 4 8.0009592E-03 4.8481408E-03 2.4475181E-03 7.7176707E-04 5 2.9312615E-02 1.7825060E-02 8.9900418E-03 2.8484051E-03 6 9.3190192E-02 5.7764786E-02 2.9331055E-02 9.2666123E-03 7 2.2859955E-01 1.4263534E-01 7.2425500E-02 2.2982382E-02 8 3.7591737E-01 2.2716272E-01 1.1448961E-01 3.6036698E-02 9 3.3913255E-01 1.0429112E-01 3.2720878E-02 9.3325716E-03 10 1.2635898E-01 -3.2140635E-01 -2.3765308E-01 -8.1385506E-02 11 1.0015143E-02 -5.4450454E-01 -3.7313894E-01 -1.2255315E-01 12 1.0110218E-03 -2.4030213E-01 1.3756781E-01 7.2507808E-02 13 -5.9913027E-04 -2.2656628E-02 6.2200232E-01 2.7703341E-01 14 1.9233303E-04 -8.6035453E-04 3.7298311E-01 6.3498271E-02 15 -9.0541828E-05 1.7978501E-04 4.5011160E-02 -4.1605682E-01 16 3.3408809E-05 -5.8479671E-05 -1.0709210E-03 -5.4252639E-01 17 -8.7474012E-06 2.6306517E-05 6.9745304E-04 -2.5595492E-01 Small component for kappa = 2 1 2 3 4 1 -1.3030695E-04 -7.7715737E-05 -3.8923409E-05 -1.2369851E-05 2 -2.8020119E-04 -1.6964804E-04 -8.5839878E-05 -2.6911818E-05 3 -1.0228130E-03 -6.1324297E-04 -3.0770491E-04 -9.7717669E-05 4 -2.9795738E-03 -1.8094960E-03 -9.1445258E-04 -2.8809844E-04 5 -8.6512018E-03 -5.2641805E-03 -2.6548828E-03 -8.4153448E-04 6 -2.0706697E-02 -1.2844933E-02 -6.5240589E-03 -2.0609188E-03 7 -3.6979303E-02 -2.3102323E-02 -1.1733724E-02 -3.7239155E-03 8 -4.3997528E-02 -2.6658140E-02 -1.3447082E-02 -4.2331583E-03 9 -2.8642801E-02 -8.9018502E-03 -2.8248688E-03 -8.0879126E-04 10 -7.5893043E-03 1.9580328E-02 1.4471045E-02 4.9555766E-03 11 -3.5938369E-04 2.3966570E-02 1.6429832E-02 5.3970074E-03 12 3.4685366E-06 7.6004107E-03 -4.3440193E-03 -2.2903703E-03 13 3.0572424E-05 5.0100638E-04 -1.3993782E-02 -6.2328415E-03 14 4.0804350E-06 8.3879430E-06 -5.8209013E-03 -9.9171406E-04 15 3.9883432E-06 -3.5821106E-06 -4.5322416E-04 4.2035950E-03 16 6.6265864E-07 -2.6346334E-07 7.2712275E-06 3.4293682E-03 17 3.9157239E-07 -3.0516095E-07 -2.3551446E-06 9.3711705E-04 Large component for kappa = -3 1 2 3 4 1 4.3012447E-05 2.5729367E-05 1.2751660E-05 3.8125491E-06 2 1.5166343E-04 9.2684637E-05 4.6858697E-05 1.3840844E-05 3 9.1202639E-04 5.4940212E-04 2.7339455E-04 8.1604234E-05 4 4.2917739E-03 2.6222554E-03 1.3190751E-03 3.9143223E-04 5 1.9874618E-02 1.2157835E-02 6.0904261E-03 1.8149970E-03 6 7.4620089E-02 4.6554989E-02 2.3517264E-02 6.9953997E-03 7 2.0358447E-01 1.2845165E-01 6.4899335E-02 1.9365897E-02 8 3.6687646E-01 2.2786646E-01 1.1504038E-01 3.4181450E-02 9 3.6380597E-01 1.4547492E-01 5.7617508E-02 1.6379788E-02 10 1.5188916E-01 -2.6693370E-01 -2.0083500E-01 -6.4588672E-02 11 1.4674232E-02 -5.5728990E-01 -3.8997703E-01 -1.2186089E-01 12 1.2856064E-03 -2.8143005E-01 5.8092069E-02 3.8549037E-02 13 -6.9603679E-04 -3.1653387E-02 6.0598835E-01 2.5015744E-01 14 2.2465406E-04 -1.2701802E-03 4.2504151E-01 1.0935830E-01 15 -1.0905769E-04 1.8204673E-04 6.1826327E-02 -3.4832399E-01 16 4.0101590E-05 -6.4785991E-05 -1.5484949E-03 -5.5166717E-01 17 -1.0495383E-05 3.1296840E-05 1.0786255E-03 -3.2978545E-01 Small component for kappa = -3 1 2 3 4 1 -4.3778260E-05 -2.5959317E-05 -1.2780663E-05 -3.8344049E-06 2 -1.2770369E-04 -7.8021549E-05 -3.9554032E-05 -1.1653609E-05 3 -5.7471287E-04 -3.4423622E-04 -1.7086010E-04 -5.1032386E-05 4 -1.9867619E-03 -1.2090128E-03 -6.0777225E-04 -1.8025735E-04 5 -6.6049422E-03 -4.0220944E-03 -2.0121877E-03 -5.9958060E-04 6 -1.7505585E-02 -1.0878403E-02 -5.4899911E-03 -1.6326518E-03 7 -3.3876503E-02 -2.1300458E-02 -1.0752368E-02 -3.2080233E-03 8 -4.3609106E-02 -2.7022924E-02 -1.3636704E-02 -4.0514672E-03 9 -3.1153723E-02 -1.2481079E-02 -4.9595225E-03 -1.4111414E-03 10 -9.3398958E-03 1.6285512E-02 1.2246890E-02 3.9382735E-03 11 -6.5110961E-04 2.4564094E-02 1.7180530E-02 5.3683801E-03 12 -4.0319707E-05 8.9300970E-03 -1.8299067E-03 -1.2171532E-03 13 1.5423519E-05 7.1294687E-04 -1.3640342E-02 -5.6300196E-03 14 -3.3907014E-06 2.0045228E-05 -6.6375454E-03 -1.7078284E-03 15 1.0551140E-06 -1.9154543E-06 -6.2490858E-04 3.5194436E-03 16 -2.3533594E-07 4.3719539E-07 9.8108119E-06 3.4873039E-03 17 3.3071455E-08 -1.2239863E-07 -3.9552492E-06 1.2074985E-03 Large component for kappa = 3 1 2 1 6.8197872E-04 3.1300719E-04 2 2.8135185E-03 1.2842969E-03 3 1.5677174E-02 7.2286677E-03 4 6.1002334E-02 2.8116317E-02 5 1.7919546E-01 8.3030310E-02 6 3.4940099E-01 1.5330510E-01 7 3.9643864E-01 1.3369608E-01 8 2.1476278E-01 -1.2065847E-01 9 4.0542629E-02 -4.2811176E-01 10 6.5825950E-04 -4.4443311E-01 11 2.0192828E-04 -1.9833009E-01 12 -7.3995163E-05 -2.5020532E-02 Small component for kappa = 3 1 2 1 -2.2443864E-04 -1.0322252E-04 2 -7.7319014E-04 -3.5269257E-04 3 -3.1271376E-03 -1.4424600E-03 4 -8.8125698E-03 -4.0617174E-03 5 -1.8535516E-02 -8.5909494E-03 6 -2.5794648E-02 -1.1323702E-02 7 -2.0839652E-02 -7.0368314E-03 8 -8.0408728E-03 4.5145862E-03 9 -1.0572484E-03 1.1233918E-02 10 -9.8485343E-06 7.9520543E-03 11 -1.7143358E-06 2.3248318E-03 12 6.3145067E-07 1.7876594E-04 Large component for kappa = -4 1 2 1 4.0850144E-04 1.8650960E-04 2 2.1926204E-03 9.8931952E-04 3 1.3259800E-02 6.0650819E-03 4 5.5694856E-02 2.5420485E-02 5 1.7014890E-01 7.8263694E-02 6 3.4209947E-01 1.4970801E-01 7 4.0203989E-01 1.3927994E-01 8 2.2605064E-01 -1.0209645E-01 9 4.5069368E-02 -4.1645368E-01 10 9.0074003E-04 -4.5265921E-01 11 2.2698133E-04 -2.1488319E-01 12 -8.2046256E-05 -3.1207081E-02 Small component for kappa = -4 1 2 1 -1.7072464E-04 -7.7949082E-05 2 -6.5256912E-04 -2.9406526E-04 3 -2.7715843E-03 -1.2668738E-03 4 -8.1953937E-03 -3.7378105E-03 5 -1.7769971E-02 -8.1692415E-03 6 -2.5376572E-02 -1.1100862E-02 7 -2.1197716E-02 -7.3445633E-03 8 -8.4884254E-03 3.8236003E-03 9 -1.1841786E-03 1.0933832E-02 10 -1.6280033E-05 8.1022763E-03 11 -2.6086189E-06 2.5197510E-03 12 5.7138037E-07 2.2323091E-04 110. Basis set. ATOMIC WEIGHT = 281.16 WEIGHTED AVERAGE ENERGY (A.U.) -4.503795525309D+04 Family set (25,21,17:8,12:10) -4.503792564225E+04 29.6 mH s 5.235686275E+07 1.373058950E+07 4.536091029E+06 1.625655370E+06 6.207555962E+05 2.451955655E+05 9.951272435E+04 4.105819146E+04 1.720338686E+04 7.340908724E+03 3.203462404E+03 1.438933150E+03 6.573358684E+02 3.146781289E+02 1.565182065E+02 8.014113215E+01 4.114466318E+01 2.133313767E+01 1.103823405E+01 5.582754444E+00 2.702756665E+00 1.145408737E+00 4.529646113E-01 1.538683777E-01 5.631949656E-02 p 3.672869313E+07 9.183350744E+06 2.576799552E+06 7.845767640E+05 2.545471184E+05 8.715814336E+04 3.137233205E+04 1.187650504E+04 4.741420499E+03 1.998126090E+03 8.850078853E+02 4.094351821E+02 1.951727375E+02 9.620868229E+01 4.803407369E+01 2.417027330E+01 1.224653396E+01 6.008249858E+00 2.804017574E+00 1.209239523E+00 4.500940856E-01 d 4.105819146E+04 1.720338686E+04 7.340908724E+03 3.203462404E+03 1.438933150E+03 6.573358684E+02 3.146781289E+02 1.565182065E+02 8.014113215E+01 4.114466318E+01 2.133313767E+01 1.103823405E+01 5.582754444E+00 2.702756665E+00 1.145408737E+00 4.529646113E-01 1.538683777E-01 f 1.998126090E+03 8.850078853E+02 4.094351821E+02 1.951727375E+02 9.620868229E+01 4.803407369E+01 2.417027330E+01 1.224653396E+01 6.008249858E+00 2.804017574E+00 1.209239523E+00 4.500940856E-01 Large component for kappa = -1 1 2 3 4 5 1 1.4241598E-03 6.5555286E-04 3.2580859E-04 1.7499018E-04 9.3892283E-05 2 3.2117687E-03 1.4876907E-03 7.4020195E-04 3.9769323E-04 2.1337672E-04 3 6.0807105E-03 2.8377670E-03 1.4139439E-03 7.5990014E-04 4.0784195E-04 4 1.0686361E-02 5.0444327E-03 2.5183880E-03 1.3543196E-03 7.2675185E-04 5 1.8668934E-02 8.9444096E-03 4.4778442E-03 2.4093692E-03 1.2937828E-03 6 3.2398585E-02 1.5831942E-02 7.9519381E-03 4.2833696E-03 2.2991183E-03 7 5.6684604E-02 2.8402066E-02 1.4332193E-02 7.7266332E-03 4.1527526E-03 8 9.9076960E-02 5.1144438E-02 2.5934641E-02 1.4006610E-02 7.5205122E-03 9 1.6663926E-01 8.9313251E-02 4.5635064E-02 2.4676590E-02 1.3284048E-02 10 2.4885674E-01 1.3865076E-01 7.1300617E-02 3.8667579E-02 2.0757418E-02 11 2.7810176E-01 1.5148986E-01 7.6881959E-02 4.1394021E-02 2.2355983E-02 12 1.6817813E-01 -1.2319406E-02 -3.1365379E-02 -2.1133923E-02 -1.2435025E-02 13 3.0039053E-02 -4.0810482E-01 -3.5811120E-01 -2.2444342E-01 -1.2501465E-01 14 2.5110915E-04 -5.1110007E-01 -5.5960976E-01 -3.7449586E-01 -2.1796166E-01 15 -1.6888788E-04 -1.5067334E-01 1.3905437E-01 1.7329672E-01 1.2394146E-01 16 2.3225182E-04 -7.1169279E-03 8.5144818E-01 1.1309949E+00 7.8154208E-01 17 -2.3632670E-04 1.4358870E-03 3.2412398E-01 2.1425487E-01 1.4981901E-01 18 1.8737672E-04 -1.1900696E-03 9.6749991E-03 -1.1581482E+00 -1.6179538E+00 19 -1.1988425E-04 9.1758867E-04 1.9552101E-03 -3.8487329E-01 -2.7850378E-01 20 6.5663785E-05 -5.4365236E-04 -8.1031018E-04 -4.5075634E-03 1.3403634E+00 21 -3.0335631E-05 2.4886203E-04 1.8008595E-04 -1.9955673E-03 3.2284396E-01 22 1.1941126E-05 -9.8358019E-05 -4.6259547E-05 4.7359987E-04 -1.7113617E-05 23 -4.6629669E-06 3.9207059E-05 1.8959391E-05 -1.0432726E-04 6.7584305E-04 24 1.7234756E-06 -1.4477835E-05 -6.0883736E-06 3.5485233E-05 -1.3074585E-04 25 -5.1568413E-07 4.3362025E-06 1.7811779E-06 -9.9179310E-06 2.7691803E-05 6 7 1 4.5698883E-05 1.5584895E-05 2 1.0386352E-04 3.5419885E-05 3 1.9850551E-04 6.7699541E-05 4 3.5380142E-04 1.2065239E-04 5 6.2972542E-04 2.1477918E-04 6 1.1195413E-03 3.8176919E-04 7 2.0213054E-03 6.8948395E-04 8 3.6636346E-03 1.2492161E-03 9 6.4653486E-03 2.2059210E-03 10 1.0122139E-02 3.4503144E-03 11 1.0853591E-02 3.7074973E-03 12 -6.0748316E-03 -2.0949156E-03 13 -6.1865678E-02 -2.1104602E-02 14 -1.0754721E-01 -3.6942879E-02 15 6.2531987E-02 2.1908971E-02 16 4.1499531E-01 1.4293022E-01 17 6.9997094E-02 2.5790505E-02 18 -1.0231258E+00 -3.7152088E-01 19 -1.6393202E-01 -5.1330905E-02 20 1.6137279E+00 6.4462461E-01 21 2.6028180E-02 1.8509815E-02 22 -1.2162402E+00 -8.7696210E-01 23 -2.0731175E-01 -3.1811401E-02 24 2.6338216E-03 8.5732725E-01 25 -9.3347037E-04 3.5906015E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.3587273E-03 -6.2310633E-04 -3.0948707E-04 -1.6618413E-04 -8.9180178E-05 2 -4.4070571E-03 -2.0211484E-03 -1.0037417E-03 -5.3906431E-04 -2.8913016E-04 3 -8.1734932E-03 -3.7546708E-03 -1.8655678E-03 -1.0017837E-03 -5.3768913E-04 4 -1.4442819E-02 -6.6419413E-03 -3.3000770E-03 -1.7727027E-03 -9.5061437E-04 5 -2.3645256E-02 -1.0904145E-02 -5.4225361E-03 -2.9122097E-03 -1.5635626E-03 6 -3.7916188E-02 -1.7534638E-02 -8.7220509E-03 -4.6871330E-03 -2.5130484E-03 7 -5.8373377E-02 -2.7176538E-02 -1.3545094E-02 -7.2780997E-03 -3.9094267E-03 8 -8.6147747E-02 -4.0512079E-02 -2.0231267E-02 -1.0885284E-02 -5.8360552E-03 9 -1.1595238E-01 -5.5714198E-02 -2.7995311E-02 -1.5072829E-02 -8.1062251E-03 10 -1.3213690E-01 -6.5413501E-02 -3.3107301E-02 -1.7886645E-02 -9.5891978E-03 11 -1.0800539E-01 -5.2816920E-02 -2.6648195E-02 -1.4336274E-02 -7.7408275E-03 12 -4.6506169E-02 1.5270551E-04 5.0827636E-03 3.5595330E-03 2.1359702E-03 13 -5.7699316E-03 6.5065906E-02 5.5647138E-02 3.4689859E-02 1.9288230E-02 14 -4.8325706E-05 5.8379359E-02 6.2650155E-02 4.1800140E-02 2.4305938E-02 15 3.0258353E-05 1.2244877E-02 -1.0432952E-02 -1.3009251E-02 -9.3241833E-03 16 -2.7737791E-05 4.3690616E-04 -4.8305363E-02 -6.3806979E-02 -4.4038231E-02 17 2.0182292E-05 -7.6122275E-05 -1.3250352E-02 -8.8417401E-03 -6.2326361E-03 18 -1.2510601E-05 4.7029621E-05 -2.7857543E-04 3.3833665E-02 4.7186003E-02 19 6.6973999E-06 -2.6742706E-05 -4.4870727E-05 8.0990819E-03 5.8768979E-03 20 -3.1477021E-06 1.2057318E-05 1.3989519E-05 6.8325966E-05 -2.0020921E-02 21 1.2679999E-06 -4.3332733E-06 -2.6856216E-06 2.0312560E-05 -3.3563593E-03 22 -4.4597881E-07 1.3394172E-06 6.2562711E-07 -3.0143025E-06 1.1665378E-07 23 1.6212751E-07 -4.3063914E-07 -2.0371582E-07 3.6492089E-07 -2.8742044E-06 24 -5.7988036E-08 1.3580963E-07 6.1969704E-08 -5.7302129E-08 3.2316282E-07 25 1.8342837E-08 -3.9243057E-08 -1.8095986E-08 4.7035366E-09 -4.1150922E-08 6 7 1 -4.3400241E-05 -1.4801789E-05 2 -1.4074648E-04 -4.7994708E-05 3 -2.6165092E-04 -8.9241060E-05 4 -4.6281577E-04 -1.5781014E-04 5 -7.6077526E-04 -2.5949681E-04 6 -1.2237099E-03 -4.1722789E-04 7 -1.9019920E-03 -6.4882184E-04 8 -2.8426338E-03 -9.6912016E-04 9 -3.9433504E-03 -1.3454551E-03 10 -4.6751173E-03 -1.5934040E-03 11 -3.7580114E-03 -1.2836795E-03 12 1.0406857E-03 3.6005553E-04 13 9.5423005E-03 3.2547091E-03 14 1.1990706E-02 4.1186271E-03 15 -4.6979327E-03 -1.6470806E-03 16 -2.3376140E-02 -8.0504882E-03 17 -2.9320740E-03 -1.0788308E-03 18 2.9826733E-02 1.0830037E-02 19 3.4698718E-03 1.0886422E-03 20 -2.4093552E-02 -9.6237969E-03 21 -2.7276433E-04 -1.9370721E-04 22 8.2267065E-03 5.9312490E-03 23 8.8187640E-04 1.3538972E-04 24 -6.5356846E-06 -2.1252984E-03 25 1.4017733E-06 -5.3851010E-04 Large component for kappa = 1 1 2 3 4 5 1 4.5063591E-04 2.3756461E-04 1.2805902E-04 6.7546839E-05 3.1220625E-05 2 1.3286867E-03 7.0055975E-04 3.7764525E-04 1.9920577E-04 9.2073732E-05 3 2.8564507E-03 1.5066570E-03 8.1227905E-04 4.2845986E-04 1.9803998E-04 4 5.5769653E-03 2.9435173E-03 1.5871401E-03 8.3730218E-04 3.8700929E-04 5 1.0484738E-02 5.5411909E-03 2.9890160E-03 1.5767644E-03 7.2884213E-04 6 1.9527994E-02 1.0350335E-02 5.5867428E-03 2.9486351E-03 1.3629625E-03 7 3.6810434E-02 1.9628190E-02 1.0613301E-02 5.6011045E-03 2.5896496E-03 8 7.1061114E-02 3.8327504E-02 2.0779055E-02 1.0985999E-02 5.0794186E-03 9 1.3804947E-01 7.5871014E-02 4.1359742E-02 2.1862025E-02 1.0115466E-02 10 2.4871510E-01 1.3982769E-01 7.6596544E-02 4.0672355E-02 1.8815697E-02 11 3.5112943E-01 1.9469399E-01 1.0616248E-01 5.5910404E-02 2.5881211E-02 12 2.8905013E-01 7.6903095E-02 2.1684880E-02 8.6852808E-03 3.5109525E-03 13 8.7637517E-02 -3.4603620E-01 -3.0096162E-01 -1.8283063E-01 -8.7270341E-02 14 3.5575640E-03 -5.5599072E-01 -4.8468083E-01 -2.8677495E-01 -1.3766093E-01 15 5.8689950E-04 -1.9813522E-01 2.1884175E-01 2.3461428E-01 1.3012452E-01 16 -3.8947444E-04 -8.8400157E-03 7.6164436E-01 7.8945088E-01 4.3396385E-01 17 1.7139797E-04 -9.8280984E-04 2.4089982E-01 -1.9705373E-01 -2.0609378E-01 18 -7.5841295E-05 4.7770527E-04 6.6976672E-03 -8.8121270E-01 -7.6484692E-01 19 3.6671982E-05 -1.2944563E-04 5.1346613E-04 -2.1222748E-01 2.3288762E-01 20 -1.3134543E-05 4.4224571E-05 -1.1449923E-04 -6.6082700E-04 8.5017868E-01 21 3.0712708E-06 -1.1740136E-05 1.2697007E-05 -4.8357795E-04 1.9381869E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.9379648E-04 -1.0223518E-04 -5.5124473E-05 -2.9070812E-05 -1.3437640E-05 2 -6.1912815E-04 -3.2693101E-04 -1.7628683E-04 -9.3024615E-05 -4.2995126E-05 3 -1.3771948E-03 -7.2835265E-04 -3.9298974E-04 -2.0726773E-04 -9.5813867E-05 4 -2.7424209E-03 -1.4540260E-03 -7.8479700E-04 -4.1432497E-04 -1.9150474E-04 5 -5.2125315E-03 -2.7741018E-03 -1.4993168E-03 -7.9094408E-04 -3.6569351E-04 6 -9.6973277E-03 -5.1902962E-03 -2.8078672E-03 -1.4837905E-03 -6.8590620E-04 7 -1.7748956E-02 -9.5765377E-03 -5.1944680E-03 -2.7421722E-03 -1.2682671E-03 8 -3.1481900E-02 -1.7190365E-02 -9.3458438E-03 -4.9477901E-03 -2.2878909E-03 9 -5.1912777E-02 -2.8860086E-02 -1.5778038E-02 -8.3430649E-03 -3.8614372E-03 10 -7.3158785E-02 -4.1637289E-02 -2.2871280E-02 -1.2158168E-02 -5.6253574E-03 11 -7.5823639E-02 -4.2826227E-02 -2.3470645E-02 -1.2375208E-02 -5.7311503E-03 12 -4.3325505E-02 -1.1960677E-02 -3.5187737E-03 -1.4569974E-03 -5.9776098E-04 13 -7.3587768E-03 3.9151712E-02 3.3733963E-02 2.0457541E-02 9.7606051E-03 14 1.3318791E-03 4.4554714E-02 3.8765517E-02 2.2943623E-02 1.1014347E-02 15 9.4845463E-04 1.1230822E-02 -1.2141996E-02 -1.3058161E-02 -7.2468266E-03 16 5.6890780E-04 3.2781316E-04 -3.0472177E-02 -3.1597223E-02 -1.7371460E-02 17 3.5672166E-04 8.8093544E-06 -6.8264907E-03 5.6181073E-03 5.8678922E-03 18 2.0046314E-04 -2.0144273E-05 -9.7052547E-05 1.7629479E-02 1.5295747E-02 19 1.5048776E-04 -6.3358501E-06 2.0762257E-05 2.9021467E-03 -3.1763334E-03 20 5.8653897E-05 -3.5033957E-06 1.1903373E-05 6.3936730E-06 -7.6261214E-03 21 6.8964576E-05 -3.6251458E-06 1.2678745E-05 3.1883188E-06 -1.0588549E-03 Large component for kappa = -2 1 2 3 4 5 1 8.9741333E-07 5.0898799E-07 2.8165693E-07 1.4706478E-07 6.2184992E-08 2 4.1290054E-06 2.3451870E-06 1.2932217E-06 6.8114871E-07 2.8885902E-07 3 1.7920383E-05 1.0190886E-05 5.6390935E-06 2.9498539E-06 1.2480778E-06 4 7.2545236E-05 4.1364173E-05 2.2847800E-05 1.2020850E-05 5.0957537E-06 5 2.8598616E-04 1.6360066E-04 9.0634414E-05 4.7475403E-05 2.0095123E-05 6 1.1097199E-03 6.3790801E-04 3.5321384E-04 1.8583621E-04 7.8773856E-05 7 4.2221260E-03 2.4421341E-03 1.3566542E-03 7.1154984E-04 3.0129073E-04 8 1.5384900E-02 8.9841651E-03 4.9963643E-03 2.6311399E-03 1.1155415E-03 9 5.1150228E-02 3.0363099E-02 1.6985980E-02 8.9282513E-03 3.7825962E-03 10 1.4427298E-01 8.8134489E-02 4.9625775E-02 2.6232840E-02 1.1133004E-02 11 3.0588607E-01 1.9498407E-01 1.1137572E-01 5.8840537E-02 2.4959194E-02 12 3.9596860E-01 2.4470192E-01 1.3707657E-01 7.2648308E-02 3.0861396E-02 13 2.2257673E-01 -6.1843749E-02 -8.7010779E-02 -5.6796958E-02 -2.5367106E-02 14 2.7551272E-02 -5.7327005E-01 -5.3830599E-01 -3.2344749E-01 -1.4164457E-01 15 2.3578947E-03 -4.2006072E-01 -2.5429705E-01 -1.3234809E-01 -5.5868543E-02 16 -1.6627212E-03 -5.3274849E-02 7.0304796E-01 7.0851783E-01 3.5330123E-01 17 9.9331176E-04 -3.0254188E-03 5.2385800E-01 4.1390095E-01 1.8486352E-01 18 -5.2593952E-04 1.7638017E-03 4.3813769E-02 -8.5233511E-01 -6.2967309E-01 19 2.4806221E-04 -7.1598788E-04 3.5195296E-03 -4.9963939E-01 -3.1540811E-01 20 -9.1422619E-05 2.7851095E-04 -1.2649273E-03 -2.0089108E-02 7.7122023E-01 21 2.2493540E-05 -7.3406850E-05 3.0092001E-04 -1.9356979E-03 5.1844688E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.3286141E-06 -7.5230042E-07 -4.1929112E-07 -2.1521729E-07 -9.0472635E-08 2 -6.8693956E-06 -3.8968332E-06 -2.1377611E-06 -1.1379396E-06 -4.8427409E-07 3 -2.8134141E-05 -1.5943310E-05 -8.8418795E-06 -4.5916303E-06 -1.9379507E-06 4 -1.0578398E-04 -6.0015772E-05 -3.3040611E-05 -1.7452772E-05 -7.4084625E-06 5 -3.6998393E-04 -2.0992995E-04 -1.1618510E-04 -6.0663141E-05 -2.5650495E-05 6 -1.2109537E-03 -6.8835536E-04 -3.7976343E-04 -1.9992996E-04 -8.4771827E-05 7 -3.6711495E-03 -2.0928748E-03 -1.1586302E-03 -6.0653478E-04 -2.5668285E-04 8 -1.0109808E-02 -5.8055501E-03 -3.2138832E-03 -1.6910758E-03 -7.1685375E-04 9 -2.4396704E-02 -1.4224719E-02 -7.9218626E-03 -4.1575046E-03 -1.7606685E-03 10 -4.8711282E-02 -2.9244394E-02 -1.6393788E-02 -8.6563273E-03 -3.6726862E-03 11 -7.2323737E-02 -4.5395914E-02 -2.5837374E-02 -1.3635526E-02 -5.7823772E-03 12 -6.5516738E-02 -4.0080512E-02 -2.2431984E-02 -1.1886994E-02 -5.0495512E-03 13 -2.5776251E-02 6.5704344E-03 9.4596636E-03 6.1927174E-03 2.7675718E-03 14 -2.2544799E-03 4.5786240E-02 4.2838969E-02 2.5718770E-02 1.1260492E-02 15 -1.3615275E-04 2.3855358E-02 1.4469858E-02 7.5567673E-03 3.1939144E-03 16 6.8169762E-05 2.1458895E-03 -2.8175683E-02 -2.8364716E-02 -1.4140810E-02 17 -2.9071584E-05 8.8846686E-05 -1.4976769E-02 -1.1833974E-02 -5.2883042E-03 18 1.0794127E-05 -3.6488038E-05 -8.7744922E-04 1.7043450E-02 1.2587613E-02 19 -3.4780467E-06 1.0301989E-05 -4.8223012E-05 6.8284071E-03 4.3102644E-03 20 8.4242544E-07 -2.6857127E-06 1.1390981E-05 1.8025822E-04 -6.9190706E-03 21 -1.2661123E-07 4.5017522E-07 -1.6560184E-06 1.0609485E-05 -2.8378841E-03 Large component for kappa = 2 1 2 3 4 1 3.7331702E-04 2.2369347E-04 1.1313221E-04 3.7001010E-05 2 5.6438411E-04 3.4078544E-04 1.7301578E-04 5.6300013E-05 3 2.5920963E-03 1.5589813E-03 7.8889452E-04 2.5840810E-04 4 8.1612109E-03 4.9617451E-03 2.5225645E-03 8.2224926E-04 5 2.9720816E-02 1.8135078E-02 9.2146121E-03 3.0186889E-03 6 9.3991833E-02 5.8457242E-02 2.9895518E-02 9.7638630E-03 7 2.2967989E-01 1.4374389E-01 7.3529718E-02 2.4126167E-02 8 3.7604955E-01 2.2768861E-01 1.1549451E-01 3.7568390E-02 9 3.3773431E-01 1.0218907E-01 3.1469142E-02 9.1880208E-03 10 1.2531505E-01 -3.2450272E-01 -2.4236275E-01 -8.6017371E-02 11 9.8112341E-03 -5.4384373E-01 -3.7482155E-01 -1.2721363E-01 12 1.0128884E-03 -2.3757232E-01 1.4596488E-01 7.9293773E-02 13 -6.1151323E-04 -2.1929375E-02 6.2448086E-01 2.8992188E-01 14 2.0076783E-04 -9.0335725E-04 3.6582693E-01 5.8195923E-02 15 -9.3807268E-05 2.1132936E-04 4.3077147E-02 -4.3411630E-01 16 3.5070428E-05 -6.4656538E-05 -7.8040277E-04 -5.3676554E-01 17 -9.0467759E-06 2.9871271E-05 6.5938910E-04 -2.3877583E-01 Small component for kappa = 2 1 2 3 4 1 -1.3556794E-04 -8.1133495E-05 -4.0951062E-05 -1.3457390E-05 2 -2.8917402E-04 -1.7565059E-04 -8.9462631E-05 -2.8985515E-05 3 -1.0513402E-03 -6.3252412E-04 -3.1981804E-04 -1.0502445E-04 4 -3.0533918E-03 -1.8605854E-03 -9.4685702E-04 -3.0834942E-04 5 -8.8213585E-03 -5.3862405E-03 -2.7368023E-03 -8.9698168E-04 6 -2.1039948E-02 -1.3095873E-02 -6.6992065E-03 -2.1876864E-03 7 -3.7464821E-02 -2.3477554E-02 -1.2012951E-02 -3.9422106E-03 8 -4.4414653E-02 -2.6965993E-02 -1.3690531E-02 -4.4539247E-03 9 -2.8798645E-02 -8.8103409E-03 -2.7473029E-03 -8.0568740E-04 10 -7.6011706E-03 1.9972398E-02 1.4909628E-02 5.2914928E-03 11 -3.5251192E-04 2.4206456E-02 1.6689855E-02 5.6654494E-03 12 4.0495833E-06 7.6019979E-03 -4.6637778E-03 -2.5342944E-03 13 3.1646002E-05 4.9086243E-04 -1.4234721E-02 -6.6088130E-03 14 4.1016587E-06 9.0671889E-06 -5.8027559E-03 -9.2391289E-04 15 4.2011681E-06 -4.0299497E-06 -4.4335683E-04 4.4845064E-03 16 6.9818833E-07 -2.6040942E-07 5.6089778E-06 3.4872228E-03 17 4.2474858E-07 -3.3964434E-07 -2.2794270E-06 9.0410925E-04 Large component for kappa = -3 1 2 3 4 1 4.4222174E-05 2.6550688E-05 1.3268125E-05 4.1003733E-06 2 1.5462995E-04 9.4834123E-05 4.8269463E-05 1.4717023E-05 3 9.2555677E-04 5.5959986E-04 2.8071143E-04 8.6591715E-05 4 4.3457511E-03 2.6649026E-03 1.3503371E-03 4.1383121E-04 5 2.0037762E-02 1.2302821E-02 6.2111678E-03 1.9124817E-03 6 7.5000064E-02 4.6964219E-02 2.3902431E-02 7.3440334E-03 7 2.0418886E-01 1.2928078E-01 6.5826646E-02 2.0295510E-02 8 3.6703563E-01 2.2864556E-01 1.1626145E-01 3.5675441E-02 9 3.6296955E-01 1.4455921E-01 5.7320587E-02 1.6801796E-02 10 1.5125511E-01 -2.6912401E-01 -2.0464748E-01 -6.8172347E-02 11 1.4509415E-02 -5.5748449E-01 -3.9321214E-01 -1.2696806E-01 12 1.2977516E-03 -2.7930932E-01 6.4341006E-02 4.2831407E-02 13 -7.1674626E-04 -3.0931322E-02 6.0979561E-01 2.6232783E-01 14 2.3678062E-04 -1.3242050E-03 4.1878388E-01 1.0788833E-01 15 -1.1399194E-04 2.2083095E-04 5.9585205E-02 -3.6467055E-01 16 4.2444737E-05 -7.2852115E-05 -1.1844458E-03 -5.4906392E-01 17 -1.0935287E-05 3.6138211E-05 1.0398958E-03 -3.1453761E-01 Small component for kappa = -3 1 2 3 4 1 -4.4935731E-05 -2.6742522E-05 -1.3280872E-05 -4.1202392E-06 2 -1.3059447E-04 -8.0067895E-05 -4.0854529E-05 -1.2420809E-05 3 -5.8554463E-04 -3.5198055E-04 -1.7612098E-04 -5.4369498E-05 4 -2.0235012E-03 -1.2357560E-03 -6.2572353E-04 -1.9164845E-04 5 -6.7055874E-03 -4.0980711E-03 -2.0661589E-03 -6.3612208E-04 6 -1.7737984E-02 -1.1062464E-02 -5.6246926E-03 -1.7277486E-03 7 -3.4276904E-02 -2.1625596E-02 -1.1001221E-02 -3.3913510E-03 8 -4.4037906E-02 -2.7368881E-02 -1.3910187E-02 -4.2680303E-03 9 -3.1390853E-02 -1.2527186E-02 -4.9845983E-03 -1.4624656E-03 10 -9.3984587E-03 1.6588628E-02 1.2608000E-02 4.1996179E-03 11 -6.5119515E-04 2.4849604E-02 1.7518141E-02 5.6563620E-03 12 -4.1161698E-05 8.9676713E-03 -2.0513856E-03 -1.3684253E-03 13 1.6084616E-05 7.0587752E-04 -1.3907156E-02 -5.9817847E-03 14 -3.6306459E-06 2.1241522E-05 -6.6471660E-03 -1.7125627E-03 15 1.1262733E-06 -2.3631267E-06 -6.1579114E-04 3.7673320E-03 16 -2.5580022E-07 5.0304379E-07 7.7192392E-06 3.5672961E-03 17 3.5511434E-08 -1.4523093E-07 -3.9441645E-06 1.1910557E-03 Large component for kappa = 3 1 2 1 6.6096843E-04 3.0916406E-04 2 2.7307951E-03 1.2690910E-03 3 1.5214897E-02 7.1487555E-03 4 5.9619672E-02 2.7985917E-02 5 1.7661019E-01 8.3402243E-02 6 3.4740899E-01 1.5546854E-01 7 3.9784474E-01 1.3768092E-01 8 2.1774468E-01 -1.1975905E-01 9 4.1622325E-02 -4.3267157E-01 10 6.5702356E-04 -4.4477657E-01 11 2.0760617E-04 -1.9103840E-01 12 -7.8640006E-05 -2.2260994E-02 Small component for kappa = 3 1 2 1 -2.1961108E-04 -1.0296142E-04 2 -7.6199100E-04 -3.5384124E-04 3 -3.0868780E-03 -1.4509863E-03 4 -8.7728674E-03 -4.1179798E-03 5 -1.8612352E-02 -8.7921136E-03 6 -2.6139858E-02 -1.1704063E-02 7 -2.1325481E-02 -7.3895178E-03 8 -8.3193502E-03 4.5721671E-03 9 -1.1087335E-03 1.1598206E-02 10 -9.9641133E-06 8.1487718E-03 11 -1.7932249E-06 2.2987161E-03 12 6.9031606E-07 1.6324695E-04 Large component for kappa = -4 1 2 1 3.8981435E-04 1.8160137E-04 2 2.1113279E-03 9.7053414E-04 3 1.2800642E-02 5.9715266E-03 4 5.4267193E-02 2.5246528E-02 5 1.6741816E-01 7.8548838E-02 6 3.3984256E-01 1.5181972E-01 7 4.0337001E-01 1.4346429E-01 8 2.2928166E-01 -1.0072935E-01 9 4.6314440E-02 -4.2108415E-01 10 9.1354253E-04 -4.5374468E-01 11 2.3377646E-04 -2.0729609E-01 12 -8.7105523E-05 -2.7822112E-02 Small component for kappa = -4 1 2 1 -1.6569289E-04 -7.7199738E-05 2 -6.3999925E-04 -2.9379319E-04 3 -2.7262067E-03 -1.2708984E-03 4 -8.1398420E-03 -3.7839422E-03 5 -1.7820474E-02 -8.3562311E-03 6 -2.5697533E-02 -1.1475321E-02 7 -2.1688799E-02 -7.7148992E-03 8 -8.7866749E-03 3.8492791E-03 9 -1.2431893E-03 1.1293855E-02 10 -1.6913106E-05 8.3163598E-03 11 -2.7572369E-06 2.4953092E-03 12 6.2314276E-07 2.0431659E-04 111. Basis set. ATOMIC WEIGHT = 283.716 WEIGHTED AVERAGE ENERGY (A.U.) -4.617209028833D+04 Family set (25,21,17:8,12:10) -4.617206066629E+04 29.6 mH s 5.226245318E+07 1.372980853E+07 4.549791314E+06 1.637240003E+06 6.282725078E+05 2.493219238E+05 1.015810011E+05 4.201809278E+04 1.762824349E+04 7.524847857E+03 3.283023708E+03 1.474186104E+03 6.733804089E+02 3.222913450E+02 1.602976366E+02 8.209253885E+01 4.217259988E+01 2.189268802E+01 1.133913577E+01 5.747626763E+00 2.798236519E+00 1.199084512E+00 4.782468819E-01 1.640140632E-01 6.023594592E-02 p 3.743269446E+07 9.464291024E+06 2.675995359E+06 8.194791253E+05 2.669942247E+05 9.168084425E+04 3.304938506E+04 1.251223516E+04 4.989191079E+03 2.098353816E+03 9.273618692E+02 4.281709203E+02 2.038872425E+02 1.003306817E+02 5.006553637E+01 2.519767110E+01 1.278052700E+01 6.280505401E+00 2.943373312E+00 1.275082838E+00 4.752994512E-01 d 4.201809278E+04 1.762824349E+04 7.524847857E+03 3.283023708E+03 1.474186104E+03 6.733804089E+02 3.222913450E+02 1.602976366E+02 8.209253885E+01 4.217259988E+01 2.189268802E+01 1.133913577E+01 5.747626763E+00 2.798236519E+00 1.199084512E+00 4.782468819E-01 1.640140632E-01 f 2.098353816E+03 9.273618692E+02 4.281709203E+02 2.038872425E+02 1.003306817E+02 5.006553637E+01 2.519767110E+01 1.278052700E+01 6.280505401E+00 2.943373312E+00 1.275082838E+00 4.752994512E-01 Large component for kappa = -1 1 2 3 4 5 1 1.5112224E-03 6.9996696E-04 3.4812136E-04 1.8723676E-04 1.0081943E-04 2 3.3936249E-03 1.5818620E-03 7.8761466E-04 4.2376248E-04 2.2817151E-04 3 6.3815595E-03 2.9971981E-03 1.4944660E-03 8.0431280E-04 4.3320955E-04 4 1.1122444E-02 5.2842738E-03 2.6401078E-03 1.4217906E-03 7.6567320E-04 5 1.9269380E-02 9.2921338E-03 4.6554857E-03 2.5085326E-03 1.3518129E-03 6 3.3160570E-02 1.6310023E-02 8.1984626E-03 4.4224560E-03 2.3822403E-03 7 5.7564304E-02 2.9029580E-02 1.4660261E-02 7.9148694E-03 4.2690121E-03 8 9.9878894E-02 5.1879010E-02 2.6326392E-02 1.4238206E-02 7.6721952E-03 9 1.6684684E-01 8.9899103E-02 4.5958831E-02 2.4886023E-02 1.3443930E-02 10 2.4773280E-01 1.3833078E-01 7.1119599E-02 3.8613016E-02 2.0800932E-02 11 2.7578280E-01 1.4894391E-01 7.5277636E-02 4.0529087E-02 2.1957054E-02 12 1.6668556E-01 -1.7378590E-02 -3.5190688E-02 -2.3471874E-02 -1.3777593E-02 13 2.9962975E-02 -4.1062160E-01 -3.6134779E-01 -2.2694429E-01 -1.2693697E-01 14 2.4156631E-04 -5.0704829E-01 -5.5432947E-01 -3.7151249E-01 -2.1702858E-01 15 -1.4924287E-04 -1.4774026E-01 1.4998861E-01 1.8489782E-01 1.3196551E-01 16 2.1630340E-04 -6.9489967E-03 8.4893547E-01 1.1322871E+00 7.8725090E-01 17 -2.2456132E-04 1.4789903E-03 3.1824574E-01 1.9615325E-01 1.3282617E-01 18 1.7978352E-04 -1.2266504E-03 9.4685123E-03 -1.1590590E+00 -1.6349337E+00 19 -1.1587863E-04 9.4389995E-04 1.7323137E-03 -3.7668989E-01 -2.4871400E-01 20 6.4181020E-05 -5.6384121E-04 -6.9051519E-04 -4.5292886E-03 1.3411413E+00 21 -3.0066477E-05 2.6177558E-04 1.2760716E-04 -1.7449691E-03 3.1306119E-01 22 1.1942912E-05 -1.0433704E-04 -2.4458405E-05 3.7763079E-04 6.2084170E-04 23 -4.6486427E-06 4.1432585E-05 1.0171459E-05 -6.2956325E-05 3.0980481E-04 24 1.7074556E-06 -1.5204544E-05 -2.7688213E-06 1.9637941E-05 7.9889477E-06 25 -5.0622329E-07 4.5123036E-06 7.7644480E-07 -5.0552384E-06 -1.4625519E-05 6 7 1 4.9495276E-05 1.7179938E-05 2 1.1202659E-04 3.8883858E-05 3 2.1267836E-04 7.3823311E-05 4 3.7597727E-04 1.3049865E-04 5 6.6366921E-04 2.3038020E-04 6 1.1700665E-03 4.0611280E-04 7 2.0958941E-03 7.2762061E-04 8 3.7699134E-03 1.3084182E-03 9 6.5998211E-03 2.2916713E-03 10 1.0231160E-02 3.5501092E-03 11 1.0749970E-02 3.7359305E-03 12 -6.7935740E-03 -2.3783592E-03 13 -6.3374262E-02 -2.2018925E-02 14 -1.0803179E-01 -3.7742663E-02 15 6.7266676E-02 2.3888717E-02 16 4.2227471E-01 1.4832286E-01 17 6.0658694E-02 2.2496880E-02 18 -1.0475371E+00 -3.8708149E-01 19 -1.3986772E-01 -4.4521918E-02 20 1.6463802E+00 6.7699947E-01 21 -7.1092910E-03 -3.2814693E-03 22 -1.2172929E+00 -9.0220695E-01 23 -2.0182108E-01 -7.8211897E-03 24 1.3243207E-03 8.5429469E-01 25 -5.9708996E-04 3.5624694E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.4319314E-03 -6.6075200E-04 -3.2840709E-04 -1.7659136E-04 -9.5100061E-05 2 -4.6311820E-03 -2.1371062E-03 -1.0620506E-03 -5.7117512E-04 -3.0744285E-04 3 -8.5347474E-03 -3.9450381E-03 -1.9614928E-03 -1.0547779E-03 -5.6813324E-04 4 -1.4984292E-02 -6.9337746E-03 -3.4474377E-03 -1.8544436E-03 -9.9798850E-04 5 -2.4356681E-02 -1.1301805E-02 -5.6241269E-03 -3.0247357E-03 -1.6297166E-03 6 -3.8829432E-02 -1.8065756E-02 -8.9922104E-03 -4.8390224E-03 -2.6037216E-03 7 -5.9470179E-02 -2.7848033E-02 -1.3888473E-02 -7.4730517E-03 -4.0283026E-03 8 -8.7416597E-02 -4.1320821E-02 -2.0645946E-02 -1.1123383E-02 -5.9849299E-03 9 -1.1723284E-01 -5.6542955E-02 -2.8419926E-02 -1.5321668E-02 -8.2688384E-03 10 -1.3320463E-01 -6.5964053E-02 -3.3372281E-02 -1.8049482E-02 -9.7103650E-03 11 -1.0867848E-01 -5.2624900E-02 -2.6458179E-02 -1.4237128E-02 -7.7117264E-03 12 -4.6833667E-02 1.2944487E-03 5.9755900E-03 4.1051112E-03 2.4476485E-03 13 -5.8515448E-03 6.6275128E-02 5.6809704E-02 3.5484153E-02 1.9811857E-02 14 -4.8543340E-05 5.8652763E-02 6.2822513E-02 4.1977172E-02 2.4499407E-02 15 2.9465228E-05 1.2160941E-02 -1.1422054E-02 -1.4071223E-02 -1.0059478E-02 16 -2.7608139E-05 4.3294848E-04 -4.8753730E-02 -6.4654510E-02 -4.4896540E-02 17 2.0346731E-05 -7.9237552E-05 -1.3174914E-02 -8.2131983E-03 -5.6200321E-03 18 -1.2759256E-05 4.9036772E-05 -2.7619109E-04 3.4303328E-02 4.8302945E-02 19 6.9207541E-06 -2.7888804E-05 -4.0678182E-05 8.0348912E-03 5.3237089E-03 20 -3.3104834E-06 1.2692920E-05 1.2367271E-05 6.9674078E-05 -2.0326684E-02 21 1.3613360E-06 -4.6321281E-06 -2.1819235E-06 1.8000705E-05 -3.3117198E-03 22 -4.8682756E-07 1.4474953E-06 4.9237290E-07 -2.4117632E-06 -4.3107293E-06 23 1.7758851E-07 -4.6425766E-07 -1.7150069E-07 1.9143997E-07 -1.3477172E-06 24 -6.3509907E-08 1.4561491E-07 5.5312450E-08 -1.7911165E-08 -2.3515941E-08 25 1.9985754E-08 -4.1680390E-08 -1.6961487E-08 -2.7914197E-09 2.3722011E-08 6 7 1 -4.6681982E-05 -1.6204060E-05 2 -1.5095618E-04 -5.2393519E-05 3 -2.7885961E-04 -9.6800041E-05 4 -4.9008640E-04 -1.7008965E-04 5 -7.9982741E-04 -2.7765896E-04 6 -1.2788418E-03 -4.4381162E-04 7 -1.9767864E-03 -6.8628888E-04 8 -2.9403894E-03 -1.0203767E-03 9 -4.0572380E-03 -1.4087898E-03 10 -4.7751459E-03 -1.6567462E-03 11 -3.7756325E-03 -1.3121218E-03 12 1.2040962E-03 4.2243121E-04 13 9.8881573E-03 3.4350780E-03 14 1.2192833E-02 4.2595353E-03 15 -5.1208928E-03 -1.8193956E-03 16 -2.4073603E-02 -8.4551535E-03 17 -2.5910175E-03 -9.5984339E-04 18 3.0936250E-02 1.1430598E-02 19 3.0066033E-03 9.5945721E-04 20 -2.4941585E-02 -1.0255315E-02 21 7.2643174E-05 3.3105197E-05 22 8.4245996E-03 6.2433395E-03 23 8.8216123E-04 3.4275589E-05 24 -3.3963861E-06 -2.1864877E-03 25 9.2805418E-07 -5.5255618E-04 Large component for kappa = 1 1 2 3 4 5 1 4.7119582E-04 2.4851023E-04 1.3415910E-04 7.1054494E-05 3.3176942E-05 2 1.3916405E-03 7.3406708E-04 3.9629776E-04 2.0990162E-04 9.8007146E-05 3 2.9791466E-03 1.5720436E-03 8.4879438E-04 4.4955646E-04 2.0991102E-04 4 5.7838757E-03 3.0540015E-03 1.6491643E-03 8.7358744E-04 4.0790004E-04 5 1.0803957E-02 5.7120214E-03 3.0857193E-03 1.6344504E-03 7.6321423E-04 6 1.9977484E-02 1.0591617E-02 5.7253026E-03 3.0341041E-03 1.4167756E-03 7 3.7349215E-02 1.9916706E-02 1.0784416E-02 5.7146855E-03 2.6691090E-03 8 7.1454034E-02 3.8529984E-02 2.0916433E-02 1.1103276E-02 5.1859806E-03 9 1.3767258E-01 7.5595784E-02 4.1257795E-02 2.1896351E-02 1.0234594E-02 10 2.4689018E-01 1.3856473E-01 7.5973290E-02 4.0499066E-02 1.8926056E-02 11 3.4924798E-01 1.9308077E-01 1.0534120E-01 5.5694839E-02 2.6043032E-02 12 2.9076519E-01 7.9433310E-02 2.3505041E-02 9.7241477E-03 4.0316861E-03 13 9.0279232E-02 -3.3878679E-01 -2.9527555E-01 -1.8017226E-01 -8.6912486E-02 14 3.9022636E-03 -5.5747795E-01 -4.8699661E-01 -2.8974566E-01 -1.4060176E-01 15 6.0939645E-04 -2.0340333E-01 2.0622859E-01 2.2625211E-01 1.2743904E-01 16 -4.0954536E-04 -9.4111905E-03 7.6294891E-01 7.9468297E-01 4.4211812E-01 17 1.8519086E-04 -1.0358002E-03 2.4765632E-01 -1.8380452E-01 -2.0055966E-01 18 -8.3875939E-05 5.0852759E-04 6.9587253E-03 -8.8661355E-01 -7.8311678E-01 19 4.0620232E-05 -1.4384932E-04 6.0187707E-04 -2.1564743E-01 2.3674077E-01 20 -1.4617968E-05 4.8974547E-05 -1.5131742E-04 -6.3131155E-04 8.5481090E-01 21 3.3900245E-06 -1.3045167E-05 2.1282834E-05 -4.5384964E-04 1.9032290E-01 Small component for kappa = 1 1 2 3 4 5 1 -2.0378465E-04 -1.0754925E-04 -5.8076288E-05 -3.0753163E-05 -1.4360327E-05 2 -6.5202065E-04 -3.4445241E-04 -1.8601198E-04 -9.8558234E-05 -4.6017435E-05 3 -1.4449923E-03 -7.6451978E-04 -4.1311849E-04 -2.1877924E-04 -1.0216721E-04 4 -2.8607547E-03 -1.5174186E-03 -8.2023337E-04 -4.3480316E-04 -2.0302040E-04 5 -5.4001592E-03 -2.8749713E-03 -1.5561332E-03 -8.2429417E-04 -3.8500213E-04 6 -9.9708945E-03 -5.3386929E-03 -2.8924090E-03 -1.5347045E-03 -7.1668076E-04 7 -1.8114078E-02 -9.7756538E-03 -5.3101774E-03 -2.8147858E-03 -1.3151409E-03 8 -3.1923927E-02 -1.7433872E-02 -9.4915834E-03 -5.0453783E-03 -2.3568172E-03 9 -5.2422348E-02 -2.9129427E-02 -1.5945697E-02 -8.4660837E-03 -3.9583668E-03 10 -7.3821005E-02 -4.1962079E-02 -2.3073075E-02 -1.2313893E-02 -5.7553913E-03 11 -7.6852807E-02 -4.3299461E-02 -2.3746297E-02 -1.2569986E-02 -5.8805451E-03 12 -4.4462186E-02 -1.2617796E-02 -3.8891208E-03 -1.6578564E-03 -6.9616046E-04 13 -7.7636663E-03 3.9155788E-02 3.3795864E-02 2.0584617E-02 9.9250368E-03 14 1.3780741E-03 4.5612925E-02 3.9764573E-02 2.3664872E-02 1.1484251E-02 15 9.9148356E-04 1.1770005E-02 -1.1661742E-02 -1.2841656E-02 -7.2382810E-03 16 5.9610444E-04 3.5556848E-04 -3.1163899E-02 -3.2472387E-02 -1.8068257E-02 17 3.7277419E-04 8.9770879E-06 -7.1699519E-03 5.3520461E-03 5.8318273E-03 18 2.0939692E-04 -2.2184676E-05 -1.0379414E-04 1.8134884E-02 1.6011730E-02 19 1.5779890E-04 -6.9727598E-06 2.0756478E-05 3.0212621E-03 -3.3079452E-03 20 6.1413189E-05 -3.9108440E-06 1.2784616E-05 6.2374184E-06 -7.8736427E-03 21 7.2977257E-05 -4.0641681E-06 1.3386400E-05 3.0580808E-06 -1.0683280E-03 Large component for kappa = -2 1 2 3 4 5 1 9.1884902E-07 5.2244169E-07 2.8979282E-07 1.5205585E-07 6.5006371E-08 2 4.1767894E-06 2.3781677E-06 1.3146195E-06 6.9559879E-07 2.9826167E-07 3 1.7941880E-05 1.0228216E-05 5.6733275E-06 2.9821476E-06 1.2757032E-06 4 7.1907456E-05 4.1100118E-05 2.2757274E-05 1.2028694E-05 5.1556340E-06 5 2.8091438E-04 1.6108787E-04 8.9456146E-05 4.7084165E-05 2.0150226E-05 6 1.0811025E-03 6.2294629E-04 3.4576817E-04 1.8276550E-04 7.8331308E-05 7 4.0870046E-03 2.3695834E-03 1.3195019E-03 6.9539320E-04 2.9771219E-04 8 1.4843734E-02 8.6875053E-03 4.8429655E-03 2.5622383E-03 1.0983750E-03 9 4.9391219E-02 2.9373141E-02 1.6469418E-02 8.6981829E-03 3.7259670E-03 10 1.4008328E-01 8.5671921E-02 4.8341811E-02 2.5670957E-02 1.1015236E-02 11 3.0043213E-01 1.9158012E-01 1.0963534E-01 5.8198229E-02 2.4960560E-02 12 3.9686151E-01 2.4694735E-01 1.3897491E-01 7.4015323E-02 3.1794058E-02 13 2.3059877E-01 -4.6327695E-02 -7.5565554E-02 -5.0422867E-02 -2.2872615E-02 14 3.0670329E-02 -5.6551873E-01 -5.3185158E-01 -3.2138192E-01 -1.4237391E-01 15 2.2991070E-03 -4.3286515E-01 -2.7829388E-01 -1.4973063E-01 -6.4493677E-02 16 -1.6034850E-03 -5.8050687E-02 6.8945556E-01 6.9851007E-01 3.5280273E-01 17 9.6781182E-04 -3.1398203E-03 5.4066799E-01 4.4512322E-01 2.0480937E-01 18 -5.1782871E-04 1.8116194E-03 4.8032555E-02 -8.4547844E-01 -6.3534974E-01 19 2.4640216E-04 -7.4481958E-04 3.5356641E-03 -5.1471491E-01 -3.3613788E-01 20 -9.0854334E-05 2.8958972E-04 -1.2824976E-03 -2.1625313E-02 7.7869543E-01 21 2.2171351E-05 -7.6502504E-05 2.9945018E-04 -1.9565708E-03 5.2036268E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.3443493E-06 -7.6313253E-07 -4.2631801E-07 -2.2001141E-07 -9.3498979E-08 2 -6.9093252E-06 -3.9290728E-06 -2.1608329E-06 -1.1551151E-06 -4.9707714E-07 3 -2.8041792E-05 -1.5930674E-05 -8.8559055E-06 -4.6221294E-06 -1.9722983E-06 4 -1.0465890E-04 -5.9523439E-05 -3.2849836E-05 -1.7430528E-05 -7.4813798E-06 5 -3.6401798E-04 -2.0705462E-04 -1.1486901E-04 -6.0268319E-05 -2.5764983E-05 6 -1.1870164E-03 -6.7637720E-04 -3.7406009E-04 -1.9783807E-04 -8.4816259E-05 7 -3.5932016E-03 -2.0532088E-03 -1.1393684E-03 -5.9931970E-04 -2.5643540E-04 8 -9.9067561E-03 -5.7008277E-03 -3.1633094E-03 -1.6721747E-03 -7.1669956E-04 9 -2.4004575E-02 -1.4018529E-02 -7.8241229E-03 -4.1257608E-03 -1.7665646E-03 10 -4.8287175E-02 -2.9013127E-02 -1.6297149E-02 -8.6443338E-03 -3.7081880E-03 11 -7.2581957E-02 -4.5558891E-02 -2.5975674E-02 -1.3773620E-02 -5.9056493E-03 12 -6.7107566E-02 -4.1316406E-02 -2.3225973E-02 -1.2367308E-02 -5.3123079E-03 13 -2.7296087E-02 4.9043671E-03 8.3346723E-03 5.5855328E-03 2.5360407E-03 14 -2.5634162E-03 4.6106849E-02 4.3201531E-02 2.6082585E-02 1.1552220E-02 15 -1.3581745E-04 2.5097483E-02 1.6157321E-02 8.7174303E-03 3.7585784E-03 16 6.7315095E-05 2.3877196E-03 -2.8208151E-02 -2.8547369E-02 -1.4415249E-02 17 -2.9057129E-05 9.4345943E-05 -1.5790929E-02 -1.3000048E-02 -5.9842808E-03 18 1.0928081E-05 -3.8412896E-05 -9.8359372E-04 1.7284621E-02 1.2985154E-02 19 -3.5672061E-06 1.1018785E-05 -4.9621905E-05 7.2072422E-03 4.7063398E-03 20 8.6987728E-07 -2.8816104E-06 1.1855016E-05 1.9925055E-04 -7.1738143E-03 21 -1.3093541E-07 4.8540550E-07 -1.6923356E-06 1.1023269E-05 -2.9270458E-03 Large component for kappa = 2 1 2 3 4 1 3.8227764E-04 2.2981187E-04 1.1705112E-04 3.9417928E-05 2 5.7230082E-04 3.4665957E-04 1.7720385E-04 5.9368178E-05 3 2.6256908E-03 1.5843913E-03 8.0749490E-04 2.7235277E-04 4 8.2219731E-03 5.0146462E-03 2.5671214E-03 8.6154377E-04 5 2.9811862E-02 1.8249998E-02 9.3392856E-03 3.1504508E-03 6 9.4007907E-02 5.8650072E-02 3.0203608E-02 1.0156798E-02 7 2.2953476E-01 1.4408358E-01 7.4229100E-02 2.5080435E-02 8 3.7574751E-01 2.2812198E-01 1.1648412E-01 3.9006340E-02 9 3.3771941E-01 1.0227795E-01 3.1541663E-02 9.4401095E-03 10 1.2556823E-01 -3.2496373E-01 -2.4525374E-01 -8.9831705E-02 11 9.8390544E-03 -5.4392503E-01 -3.7757903E-01 -1.3199780E-01 12 1.0174921E-03 -2.3688771E-01 1.5058364E-01 8.4583004E-02 13 -6.2355592E-04 -2.1645340E-02 6.2704334E-01 3.0208457E-01 14 2.0909930E-04 -9.2839905E-04 3.6070892E-01 5.3966569E-02 15 -9.7126168E-05 2.3470704E-04 4.1690527E-02 -4.4945116E-01 16 3.6690763E-05 -6.7597047E-05 -5.1091056E-04 -5.3159759E-01 17 -9.3168071E-06 3.2551951E-05 6.2869323E-04 -2.2464910E-01 Small component for kappa = 2 1 2 3 4 1 -1.3900422E-04 -8.3472254E-05 -4.2440033E-05 -1.4361538E-05 2 -2.9463341E-04 -1.7952996E-04 -9.2049283E-05 -3.0702094E-05 3 -1.0681444E-03 -6.4480178E-04 -3.2839798E-04 -1.1105253E-04 4 -3.0953421E-03 -1.8922614E-03 -9.6962962E-04 -3.2510224E-04 5 -8.9199133E-03 -5.4643962E-03 -2.7964281E-03 -9.4378034E-04 6 -2.1253321E-02 -1.3270453E-02 -6.8359538E-03 -2.2984807E-03 7 -3.7849524E-02 -2.3790519E-02 -1.2260064E-02 -4.1430649E-03 8 -4.4888699E-02 -2.7329488E-02 -1.3967765E-02 -4.6779992E-03 9 -2.9136911E-02 -8.9245709E-03 -2.7883282E-03 -8.3849208E-04 10 -7.7082403E-03 2.0245793E-02 1.5272165E-02 5.5937854E-03 11 -3.5637432E-04 2.4524534E-02 1.7031365E-02 5.9550644E-03 12 4.7413759E-06 7.6821527E-03 -4.8762620E-03 -2.7397906E-03 13 3.2815747E-05 4.9126463E-04 -1.4502416E-02 -6.9869144E-03 14 4.1602339E-06 9.4832755E-06 -5.8216469E-03 -8.7187637E-04 15 4.4291552E-06 -4.4224620E-06 -4.3890097E-04 4.7504310E-03 16 7.4081840E-07 -2.7959399E-07 3.9907553E-06 3.5487099E-03 17 4.5871606E-07 -3.7284869E-07 -2.2204873E-06 8.7820665E-04 Large component for kappa = -3 1 2 3 4 1 4.4523143E-05 2.6828953E-05 1.3510884E-05 4.2975721E-06 2 1.5468449E-04 9.5192398E-05 4.8788043E-05 1.5296446E-05 3 9.2353021E-04 5.6039354E-04 2.8324744E-04 8.9920884E-05 4 4.3318359E-03 2.6656609E-03 1.3604769E-03 4.2889561E-04 5 1.9947398E-02 1.2290795E-02 6.2514987E-03 1.9807151E-03 6 7.4663882E-02 4.6914192E-02 2.4051756E-02 7.6027472E-03 7 2.0354284E-01 1.2930803E-01 6.6333279E-02 2.1045099E-02 8 3.6651224E-01 2.2910765E-01 1.1733855E-01 3.7040161E-02 9 3.6337034E-01 1.4558280E-01 5.8194491E-02 1.7541914E-02 10 1.5205923E-01 -2.6845114E-01 -2.0652727E-01 -7.0970859E-02 11 1.4660989E-02 -5.5797476E-01 -3.9702871E-01 -1.3200979E-01 12 1.3109781E-03 -2.7938408E-01 6.6775736E-02 4.5724068E-02 13 -7.3455064E-04 -3.0779452E-02 6.1318833E-01 2.7366223E-01 14 2.4776658E-04 -1.3587398E-03 4.1460582E-01 1.0724004E-01 15 -1.1862139E-04 2.4901497E-04 5.8021742E-02 -3.7841769E-01 16 4.4595251E-05 -7.6817277E-05 -8.3489773E-04 -5.4674504E-01 17 -1.1295281E-05 3.9908926E-05 1.0092106E-03 -3.0214226E-01 Small component for kappa = -3 1 2 3 4 1 -4.5311281E-05 -2.7063131E-05 -1.3546008E-05 -4.3268789E-06 2 -1.3136939E-04 -8.0815893E-05 -4.1517689E-05 -1.2976738E-05 3 -5.8848139E-04 -3.5499555E-04 -1.7898107E-04 -5.6867499E-05 4 -2.0352469E-03 -1.2471776E-03 -6.3604171E-04 -2.0038653E-04 5 -6.7432090E-03 -4.1353086E-03 -2.1004645E-03 -6.6543586E-04 6 -1.7853738E-02 -1.1171900E-02 -5.7217372E-03 -1.8081492E-03 7 -3.4561850E-02 -2.1877484E-02 -1.1212369E-02 -3.5567029E-03 8 -4.4494812E-02 -2.7746761E-02 -1.4203982E-02 -4.4833320E-03 9 -3.1805679E-02 -1.2768737E-02 -5.1222266E-03 -1.5455391E-03 10 -9.5664395E-03 1.6750121E-02 1.2879802E-02 4.4256045E-03 11 -6.6667897E-04 2.5195370E-02 1.7918331E-02 5.9574853E-03 12 -4.2134808E-05 9.0918037E-03 -2.1577587E-03 -1.4805412E-03 13 1.6722041E-05 7.1271798E-04 -1.4189504E-02 -6.3316584E-03 14 -3.8653259E-06 2.2181835E-05 -6.6961453E-03 -1.7321313E-03 15 1.1984927E-06 -2.7200160E-06 -6.1353430E-04 3.9998977E-03 16 -2.7619543E-07 5.4471749E-07 5.5989712E-06 3.6500210E-03 17 3.7802245E-08 -1.6501425E-07 -3.9523860E-06 1.1812367E-03 Large component for kappa = 3 1 2 1 6.3249194E-04 3.0119632E-04 2 2.6239874E-03 1.2397180E-03 3 1.4630763E-02 6.9971492E-03 4 5.7888097E-02 2.7637273E-02 5 1.7333344E-01 8.3333832E-02 6 3.4484080E-01 1.5725683E-01 7 3.9965785E-01 1.4216587E-01 8 2.2172803E-01 -1.1732401E-01 9 4.3090787E-02 -4.3645874E-01 10 6.6214587E-04 -4.4569713E-01 11 2.1858669E-04 -1.8514574E-01 12 -8.4916552E-05 -2.0184994E-02 Small component for kappa = 3 1 2 1 -2.1237639E-04 -1.0141021E-04 2 -7.4457781E-04 -3.5145475E-04 3 -3.0243221E-03 -1.4470590E-03 4 -8.6909008E-03 -4.1491538E-03 5 -1.8639093E-02 -8.9638959E-03 6 -2.6479818E-02 -1.2082103E-02 7 -2.1869789E-02 -7.7896601E-03 8 -8.6536011E-03 4.5748461E-03 9 -1.1735220E-03 1.1961346E-02 10 -1.0191723E-05 8.3659265E-03 11 -1.9397261E-06 2.2875868E-03 12 7.6580340E-07 1.5207409E-04 Large component for kappa = -4 1 2 1 3.6641719E-04 1.7400867E-04 2 2.0103438E-03 9.3998000E-04 3 1.2235862E-02 5.8146548E-03 4 5.2508951E-02 2.4864051E-02 5 1.6400767E-01 7.8393097E-02 6 3.3696451E-01 1.5351822E-01 7 4.0504156E-01 1.4807104E-01 8 2.3353262E-01 -9.7831864E-02 9 4.7981509E-02 -4.2483041E-01 10 9.3704982E-04 -4.5531453E-01 11 2.4594784E-04 -2.0114151E-01 12 -9.3836287E-05 -2.5272820E-02 Small component for kappa = -4 1 2 1 -1.5876109E-04 -7.5414825E-05 2 -6.2198963E-04 -2.9039723E-04 3 -2.6604361E-03 -1.2633844E-03 4 -8.0429875E-03 -3.8054356E-03 5 -1.7819957E-02 -8.5126383E-03 6 -2.6008646E-02 -1.1844252E-02 7 -2.2235434E-02 -8.1295261E-03 8 -9.1426641E-03 3.8184230E-03 9 -1.3168273E-03 1.1649394E-02 10 -1.7778787E-05 8.5500000E-03 11 -2.9791608E-06 2.4862877E-03 12 6.9046596E-07 1.9072108E-04 112. Basis set. ATOMIC WEIGHT = 286.272 WEIGHTED AVERAGE ENERGY (A.U.) -4.732977524958D+04 Family set (25,21,17:8,12:10) -4.732974568929E+04 29.5 mH s 5.216266063E+07 1.372510457E+07 4.561121495E+06 1.647691315E+06 6.353481926E+05 2.533033910E+05 1.036066770E+05 4.296438289E+04 1.804755138E+04 7.705999225E+03 3.361068977E+03 1.508624536E+03 6.890519047E+02 3.297153675E+02 1.639773959E+02 8.399096512E+01 4.317115641E+01 2.243758465E+01 1.163120763E+01 5.907635665E+00 2.891192098E+00 1.252447575E+00 5.032508853E-01 1.740640020E-01 6.413853102E-02 p 3.813115198E+07 9.747770161E+06 2.777143830E+06 8.553521940E+05 2.798652862E+05 9.637878840E+04 3.479691762E+04 1.317582187E+04 5.247820081E+03 2.202794312E+03 9.713740483E+02 4.475772766E+02 2.128798351E+02 1.045702904E+02 5.215152109E+01 2.625093098E+01 1.332691020E+01 6.559032715E+00 3.086110561E+00 1.342334635E+00 5.009721470E-01 d 4.296438289E+04 1.804755138E+04 7.705999225E+03 3.361068977E+03 1.508624536E+03 6.890519047E+02 3.297153675E+02 1.639773959E+02 8.399096512E+01 4.317115641E+01 2.243758465E+01 1.163120763E+01 5.907635665E+00 2.891192098E+00 1.252447575E+00 5.032508853E-01 1.740640020E-01 f 2.202794312E+03 9.713740483E+02 4.475772766E+02 2.128798351E+02 1.045702904E+02 5.215152109E+01 2.625093098E+01 1.332691020E+01 6.559032715E+00 3.086110561E+00 1.342334635E+00 5.009721470E-01 Large component for kappa = -1 1 2 3 4 5 1 1.6039533E-03 7.4757484E-04 3.7203987E-04 2.0037245E-04 1.0826525E-04 2 3.5870866E-03 1.6826645E-03 8.3836673E-04 4.5168149E-04 2.4404643E-04 3 6.7007268E-03 3.1673260E-03 1.5803834E-03 8.5171633E-04 4.6032732E-04 4 1.1582730E-02 5.5388069E-03 2.7692559E-03 1.4933838E-03 8.0701848E-04 5 1.9899138E-02 9.6586328E-03 4.8426367E-03 2.6129808E-03 1.4129697E-03 6 3.3956145E-02 1.6810944E-02 8.4565551E-03 4.5679554E-03 2.4691737E-03 7 5.8486049E-02 2.9686211E-02 1.5002965E-02 8.1111516E-03 4.3900010E-03 8 1.0073984E-01 5.2652043E-02 2.6737089E-02 1.4479937E-02 7.8296535E-03 9 1.6713455E-01 9.0529301E-02 4.6302914E-02 2.5105669E-02 1.3609031E-02 10 2.4667997E-01 1.3802487E-01 7.0937971E-02 3.8555046E-02 2.0840697E-02 11 2.7341012E-01 1.4625185E-01 7.3568007E-02 3.9598421E-02 2.1516449E-02 12 1.6496458E-01 -2.2948944E-02 -3.9393779E-02 -2.6042422E-02 -1.5257737E-02 13 2.9764248E-02 -4.1365661E-01 -3.6511756E-01 -2.2979001E-01 -1.2905942E-01 14 2.3911643E-04 -5.0258237E-01 -5.4855801E-01 -3.6818096E-01 -2.1586147E-01 15 -1.3818026E-04 -1.4429667E-01 1.6277623E-01 1.9838308E-01 1.4126632E-01 16 2.0668712E-04 -6.7543438E-03 8.4624246E-01 1.1337456E+00 7.9320391E-01 17 -2.1720940E-04 1.5339706E-03 3.1122072E-01 1.7434558E-01 1.1207617E-01 18 1.7512598E-04 -1.2709557E-03 9.2071779E-03 -1.1598228E+00 -1.6524691E+00 19 -1.1362084E-04 9.7451013E-04 1.4724178E-03 -3.6680423E-01 -2.1316333E-01 20 6.3594987E-05 -5.8646535E-04 -5.4720072E-04 -4.5566272E-03 1.3410683E+00 21 -3.0188586E-05 2.7602964E-04 6.3033168E-05 -1.4401385E-03 3.0129755E-01 22 1.2093087E-05 -1.1088658E-04 2.5695800E-06 2.5893546E-04 1.2966969E-03 23 -4.6866001E-06 4.3811685E-05 -6.2559739E-07 -1.3126082E-05 -8.1512814E-05 24 1.7113042E-06 -1.5984200E-05 1.2414483E-06 8.6573767E-07 1.5372626E-04 25 -5.0321285E-07 4.7048951E-06 -4.1378000E-07 5.8036022E-07 -5.8254992E-05 6 7 1 5.3587801E-05 1.8907517E-05 2 1.2080615E-04 4.2623791E-05 3 2.2785066E-04 8.0394999E-05 4 3.9953917E-04 1.4096853E-04 5 6.9940235E-04 2.4678854E-04 6 1.2227437E-03 4.3141640E-04 7 2.1730369E-03 7.6682976E-04 8 3.8789393E-03 1.3685676E-03 9 6.7358577E-03 2.3773325E-03 10 1.0334886E-02 3.6458408E-03 11 1.0618624E-02 3.7497525E-03 12 -7.5906183E-03 -2.6958598E-03 13 -6.4975664E-02 -2.2962217E-02 14 -1.0835674E-01 -3.8456160E-02 15 7.2734205E-02 2.6167284E-02 16 4.2959808E-01 1.5367652E-01 17 4.8964438E-02 1.8208670E-02 18 -1.0726950E+00 -4.0294173E-01 19 -1.0972994E-01 -3.4892269E-02 20 1.6780711E+00 7.0932012E-01 21 -4.6290528E-02 -2.9586238E-02 22 -1.2159716E+00 -9.2475134E-01 23 -1.9573753E-01 1.7519104E-02 24 2.1801120E-04 8.5199681E-01 25 -3.1585664E-04 3.5158459E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5096786E-03 -7.0097184E-04 -3.4861934E-04 -1.8771420E-04 -1.0143831E-04 2 -4.8689606E-03 -2.2608336E-03 -1.1242590E-03 -6.0544482E-04 -3.2701923E-04 3 -8.9174632E-03 -4.1477423E-03 -2.0636060E-03 -1.1111980E-03 -6.0058322E-04 4 -1.5555672E-02 -7.2431185E-03 -3.6035741E-03 -1.9410398E-03 -1.0482176E-03 5 -2.5102343E-02 -1.1720291E-02 -5.8361305E-03 -3.1430302E-03 -1.6992829E-03 6 -3.9781475E-02 -1.8621225E-02 -9.2744898E-03 -4.9976034E-03 -2.6983846E-03 7 -6.0610035E-02 -2.8547089E-02 -1.4245422E-02 -7.6754754E-03 -4.1516285E-03 8 -8.8734598E-02 -4.2159904E-02 -2.1075267E-02 -1.1369402E-02 -6.1385281E-03 9 -1.1855513E-01 -5.7394932E-02 -2.8854779E-02 -1.5575854E-02 -8.4345859E-03 10 -1.3427731E-01 -6.6505801E-02 -3.3629319E-02 -1.8207068E-02 -9.8285300E-03 11 -1.0928883E-01 -5.2354365E-02 -2.6218072E-02 -1.4108502E-02 -7.6653010E-03 12 -4.7076438E-02 2.5833900E-03 6.9711400E-03 4.7130071E-03 2.7957890E-03 13 -5.9074363E-03 6.7559026E-02 5.8050406E-02 3.6330273E-02 2.0367407E-02 14 -4.9790869E-05 5.8845090E-02 6.2902187E-02 4.2092268E-02 2.4655522E-02 15 2.9526440E-05 1.2023656E-02 -1.2576806E-02 -1.5299540E-02 -1.0907099E-02 16 -2.7946710E-05 4.2694119E-04 -4.9167164E-02 -6.5485291E-02 -4.5757135E-02 17 2.0759992E-05 -8.2864804E-05 -1.3039152E-02 -7.4089095E-03 -4.8325046E-03 18 -1.3138408E-05 5.1284759E-05 -2.7192116E-04 3.4752678E-02 4.9425771E-02 19 7.2080508E-06 -2.9128923E-05 -3.5491699E-05 7.9248723E-03 4.6267919E-03 20 -3.5033705E-06 1.3369547E-05 1.0298653E-05 7.1072827E-05 -2.0607117E-02 21 1.4681726E-06 -4.9498940E-06 -1.5166964E-06 1.5002105E-05 -3.2398576E-03 22 -5.3284367E-07 1.5621270E-06 3.1079956E-07 -1.6168965E-06 -9.2034132E-06 23 1.9458125E-07 -4.9882359E-07 -1.2632973E-07 -2.9648904E-08 3.7866090E-07 24 -6.9532712E-08 1.5554927E-07 4.5608307E-08 3.1680979E-08 -4.1086146E-07 25 2.1774524E-08 -4.4124619E-08 -1.5213773E-08 -1.1994988E-08 9.5029535E-08 6 7 1 -5.0202926E-05 -1.7713655E-05 2 -1.6188810E-04 -5.7116585E-05 3 -2.9721263E-04 -1.0487142E-04 4 -5.1898430E-04 -1.8309949E-04 5 -8.4082892E-04 -2.9669880E-04 6 -1.3362343E-03 -4.7141137E-04 7 -2.0540612E-03 -7.2484432E-04 8 -3.0406418E-03 -1.0726731E-03 9 -4.1725834E-03 -1.4726107E-03 10 -4.8729117E-03 -1.7188502E-03 11 -3.7831095E-03 -1.3359162E-03 12 1.3880674E-03 4.9361954E-04 13 1.0250733E-02 3.6221096E-03 14 1.2374036E-02 4.3913577E-03 15 -5.6087300E-03 -2.0183243E-03 16 -2.4772896E-02 -8.8611098E-03 17 -2.1421991E-03 -7.9610387E-04 18 3.2071306E-02 1.2046174E-02 19 2.3975040E-03 7.6524647E-04 20 -2.5773389E-02 -1.0893514E-02 21 4.9475027E-04 3.1614028E-04 22 8.6007361E-03 6.5402103E-03 23 8.7765850E-04 -7.8440190E-05 24 -5.8218806E-07 -2.2464223E-03 25 5.0764844E-07 -5.6271302E-04 Large component for kappa = 1 1 2 3 4 5 1 4.9302310E-04 2.6011462E-04 1.4062403E-04 7.4775239E-05 3.5250059E-05 2 1.4586982E-03 7.6971124E-04 4.1613304E-04 2.2128547E-04 1.0431625E-04 3 3.1097531E-03 1.6415398E-03 8.8758081E-04 4.7197260E-04 2.2249746E-04 4 6.0038366E-03 3.1712358E-03 1.7149078E-03 9.1202972E-04 4.2994565E-04 5 1.1143160E-02 5.8931192E-03 3.1880480E-03 1.6953806E-03 7.9928005E-04 6 2.0456732E-02 1.0848029E-02 5.8720624E-03 3.1242276E-03 1.4728887E-03 7 3.7933286E-02 2.0228030E-02 1.0967640E-02 5.8348760E-03 2.7514471E-03 8 7.1920983E-02 3.8769414E-02 2.1072850E-02 1.1230174E-02 5.2956622E-03 9 1.3741817E-01 7.5383015E-02 4.1186868E-02 2.1944596E-02 1.0355673E-02 10 2.4521575E-01 1.3737649E-01 7.5384460E-02 4.0337371E-02 1.9031136E-02 11 3.4737084E-01 1.9143321E-01 1.0448603E-01 5.5451101E-02 2.6176832E-02 12 2.9223080E-01 8.1542700E-02 2.5038611E-02 1.0607470E-02 4.4857034E-03 13 9.2785929E-02 -3.3203667E-01 -2.8998563E-01 -1.7770442E-01 -8.6579287E-02 14 4.2478785E-03 -5.5860213E-01 -4.8879594E-01 -2.9234567E-01 -1.4331919E-01 15 6.3006235E-04 -2.0834793E-01 1.9453756E-01 2.1853267E-01 1.2494079E-01 16 -4.2859198E-04 -9.9786157E-03 7.6389895E-01 7.9944557E-01 4.4985549E-01 17 1.9863910E-04 -1.0829134E-03 2.5397712E-01 -1.7168757E-01 -1.9553061E-01 18 -9.1833095E-05 5.3668214E-04 7.2020730E-03 -8.9164387E-01 -8.0083790E-01 19 4.4560649E-05 -1.5732786E-04 6.8724823E-04 -2.1858945E-01 2.4159260E-01 20 -1.6096501E-05 5.3358535E-05 -1.8685968E-04 -6.0347100E-04 8.5885596E-01 21 3.7042594E-06 -1.4247929E-05 2.9604750E-05 -4.2070619E-04 1.8672885E-01 Small component for kappa = 1 1 2 3 4 5 1 -2.1440831E-04 -1.1319498E-04 -6.1212116E-05 -3.2542955E-05 -1.5342257E-05 2 -6.8712978E-04 -3.6313347E-04 -1.9638014E-04 -1.0446569E-04 -4.9244796E-05 3 -1.5173196E-03 -8.0305646E-04 -4.3456011E-04 -2.3105358E-04 -1.0893712E-04 4 -2.9868037E-03 -1.5848409E-03 -8.5789945E-04 -4.5657621E-04 -2.1523745E-04 5 -5.5997962E-03 -2.9821013E-03 -1.6164018E-03 -8.5964346E-04 -4.0537565E-04 6 -1.0262146E-02 -5.4962559E-03 -2.9819748E-03 -1.5885028E-03 -7.4893950E-04 7 -1.8503970E-02 -9.9875452E-03 -5.4328006E-03 -2.8913013E-03 -1.3638923E-03 8 -3.2398090E-02 -1.7693685E-02 -9.6459854E-03 -5.1477035E-03 -2.4277426E-03 9 -5.2966830E-02 -2.9416243E-02 -1.6122277E-02 -8.5937470E-03 -4.0567185E-03 10 -7.4505183E-02 -4.2295208E-02 -2.3278315E-02 -1.2471019E-02 -5.8847374E-03 11 -7.7869447E-02 -4.3754285E-02 -2.4009192E-02 -1.2757617E-02 -6.0254862E-03 12 -4.5572138E-02 -1.3223960E-02 -4.2249667E-03 -1.8403276E-03 -7.8720491E-04 13 -8.1630264E-03 3.9189660E-02 3.3881893E-02 2.0724253E-02 1.0092043E-02 14 1.4259470E-03 4.6651987E-02 4.0733838E-02 2.4368488E-02 1.1946996E-02 15 1.0360893E-03 1.2303812E-02 -1.1207056E-02 -1.2644344E-02 -7.2349655E-03 16 6.2423530E-04 3.8389970E-04 -3.1845577E-02 -3.3339400E-02 -1.8762827E-02 17 3.8933100E-04 8.8617283E-06 -7.5089994E-03 5.1034985E-03 5.8040903E-03 18 2.1859785E-04 -2.4295200E-05 -1.1036231E-04 1.8637719E-02 1.6732901E-02 19 1.6533345E-04 -7.6903226E-06 2.0776245E-05 3.1358120E-03 -3.4564347E-03 20 6.4283863E-05 -4.3487473E-06 1.3690393E-05 6.0750906E-06 -8.1168274E-03 21 7.7095808E-05 -4.5436924E-06 1.4112063E-05 2.8889581E-06 -1.0759337E-03 Large component for kappa = -2 1 2 3 4 5 1 9.4110826E-07 5.3643590E-07 2.9825117E-07 1.5724808E-07 6.7914885E-08 2 4.2276597E-06 2.4130209E-06 1.3371160E-06 7.1067337E-07 3.0785590E-07 3 1.7976149E-05 1.0273054E-05 5.7116018E-06 3.0165318E-06 1.3036389E-06 4 7.1331930E-05 4.0869785E-05 2.2684177E-05 1.2044339E-05 5.2153346E-06 5 2.7617008E-04 1.5875093E-04 8.8365702E-05 4.6729923E-05 2.0203748E-05 6 1.0541594E-03 6.0887044E-04 3.3876572E-04 1.7987881E-04 7.7885436E-05 7 3.9594386E-03 2.3010730E-03 1.2843642E-03 6.8006413E-04 2.9413737E-04 8 1.4330791E-02 8.4060333E-03 4.6971370E-03 2.4964052E-03 1.0811387E-03 9 4.7712193E-02 2.8427863E-02 1.5974952E-02 8.4765933E-03 3.6683182E-03 10 1.3603561E-01 8.3293713E-02 4.7098754E-02 2.5122708E-02 1.0890520E-02 11 2.9501066E-01 1.8820151E-01 1.0789852E-01 5.7544284E-02 2.4933627E-02 12 3.9743902E-01 2.4883310E-01 1.4063764E-01 7.5256267E-02 3.2661664E-02 13 2.3849107E-01 -3.1367461E-02 -6.4550636E-02 -4.4240370E-02 -2.0386234E-02 14 3.3938989E-02 -5.5723944E-01 -5.2489504E-01 -3.1893830E-01 -1.4281520E-01 15 2.2383941E-03 -4.4525662E-01 -3.0125686E-01 -1.6648779E-01 -7.2954515E-02 16 -1.5332105E-03 -6.3033268E-02 6.7523265E-01 6.8785781E-01 3.5160803E-01 17 9.3495806E-04 -3.2471895E-03 5.5703212E-01 4.7544324E-01 2.2453343E-01 18 -5.0560432E-04 1.8482266E-03 5.2402082E-02 -8.3808073E-01 -6.4012055E-01 19 2.4276028E-04 -7.6858652E-04 3.5423681E-03 -5.2951149E-01 -3.5650967E-01 20 -8.9550077E-05 2.9868424E-04 -1.2959018E-03 -2.3194604E-02 7.8559839E-01 21 2.1675979E-05 -7.9140161E-05 2.9683360E-04 -1.9782073E-03 5.2246180E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.3607082E-06 -7.7442608E-07 -4.3358956E-07 -2.2496782E-07 -9.6575749E-08 2 -6.9539142E-06 -3.9638923E-06 -2.1854403E-06 -1.1730787E-06 -5.1002109E-07 3 -2.7968732E-05 -1.5929384E-05 -8.8756659E-06 -4.6554799E-06 -2.0068031E-06 4 -1.0361722E-04 -5.9074318E-05 -3.2681257E-05 -1.7417477E-05 -7.5527638E-06 5 -3.5837428E-04 -2.0435061E-04 -1.1363528E-04 -5.9906320E-05 -2.5872248E-05 6 -1.1641955E-03 -6.6496677E-04 -3.6863131E-04 -1.9584703E-04 -8.4825513E-05 7 -3.5183514E-03 -2.0151451E-03 -1.1208506E-03 -5.9235793E-04 -2.5605365E-04 8 -9.7100932E-03 -5.5993558E-03 -3.1141971E-03 -1.6536664E-03 -7.1603968E-04 9 -2.3620047E-02 -1.3816555E-02 -7.7279963E-03 -4.0940741E-03 -1.7709661E-03 10 -4.7859791E-02 -2.8780613E-02 -1.6198977E-02 -8.6303725E-03 -3.7401187E-03 11 -7.2806492E-02 -4.5702486E-02 -2.6102306E-02 -1.3905042E-02 -6.0231672E-03 12 -6.8665516E-02 -4.2515553E-02 -2.3998032E-02 -1.2838302E-02 -5.5716039E-03 13 -2.8846917E-02 3.2281366E-03 7.2056719E-03 4.9705942E-03 2.2936335E-03 14 -2.8965756E-03 4.6362915E-02 4.3505900E-02 2.6411123E-02 1.1823752E-02 15 -1.3524744E-04 2.6348644E-02 1.7842349E-02 9.8832045E-03 4.3342956E-03 16 6.5896208E-05 2.6466408E-03 -2.8193458E-02 -2.8688373E-02 -1.4660814E-02 17 -2.8792143E-05 9.9781845E-05 -1.6613152E-02 -1.4178183E-02 -6.6984280E-03 18 1.0970180E-05 -4.0148160E-05 -1.0967132E-03 1.7508609E-02 1.3369042E-02 19 -3.6279968E-06 1.1683607E-05 -5.0896041E-05 7.5922096E-03 5.1111992E-03 20 8.9049627E-07 -3.0641499E-06 1.2286523E-05 2.1926897E-04 -7.4258197E-03 21 -1.3426284E-07 5.1888837E-07 -1.7212102E-06 1.1445487E-05 -3.0171857E-03 Large component for kappa = 2 1 2 3 4 1 3.9175102E-04 2.3626417E-04 1.2121713E-04 4.1717916E-05 2 5.8102710E-04 3.5304687E-04 1.8173996E-04 6.2224128E-05 3 2.6629900E-03 1.6121037E-03 8.2768600E-04 2.8530365E-04 4 8.2963767E-03 5.0759922E-03 2.6170419E-03 8.9758917E-04 5 2.9949791E-02 1.8393425E-02 9.4820685E-03 3.2691073E-03 6 9.4154794E-02 5.8923703E-02 3.0562581E-02 1.0503548E-02 7 2.2963476E-01 1.4456832E-01 7.5026238E-02 2.5909609E-02 8 3.7560049E-01 2.2860145E-01 1.1751941E-01 4.0210837E-02 9 3.3747705E-01 1.0189421E-01 3.1320059E-02 9.5102765E-03 10 1.2552468E-01 -3.2612751E-01 -2.4871987E-01 -9.3336454E-02 11 9.8014954E-03 -5.4386853E-01 -3.8011896E-01 -1.3587457E-01 12 1.0231794E-03 -2.3565943E-01 1.5650152E-01 9.0213317E-02 13 -6.3498160E-04 -2.1202123E-02 6.3017787E-01 3.1285292E-01 14 2.1804158E-04 -9.5488371E-04 3.5478456E-01 4.7978098E-02 15 -1.0195276E-04 2.4234452E-04 3.9598840E-02 -4.6366286E-01 16 3.6716173E-05 -9.2404500E-05 -8.7622471E-04 -5.2596463E-01 17 -1.0226296E-05 2.6897192E-05 3.3390017E-04 -2.1205307E-01 Small component for kappa = 2 1 2 3 4 1 -1.4264037E-04 -8.5940286E-05 -4.4025216E-05 -1.5226068E-05 2 -3.0054499E-04 -1.8370405E-04 -9.4834227E-05 -3.2322867E-05 3 -1.0864083E-03 -6.5799769E-04 -3.3763673E-04 -1.1669532E-04 4 -3.1419827E-03 -1.9269329E-03 -9.9440580E-04 -3.4072486E-04 5 -9.0298868E-03 -5.5497684E-03 -2.8611324E-03 -9.8691594E-04 6 -2.1488354E-02 -1.3459206E-02 -6.9830335E-03 -2.3995641E-03 7 -3.8258730E-02 -2.4118979E-02 -1.2520865E-02 -4.3246754E-03 8 -4.5360926E-02 -2.7687894E-02 -1.4247191E-02 -4.8756427E-03 9 -2.9441651E-02 -8.9936031E-03 -2.8026192E-03 -8.5546360E-04 10 -7.7930658E-03 2.0554318E-02 1.5667785E-02 5.8794869E-03 11 -3.5707178E-04 2.4824338E-02 1.7357770E-02 6.2057915E-03 12 5.3892100E-06 7.7394955E-03 -5.1326395E-03 -2.9594552E-03 13 3.3965622E-05 4.8743778E-04 -1.4776174E-02 -7.3359242E-03 14 4.1953121E-06 9.9265169E-06 -5.8202418E-03 -7.8804071E-04 15 4.6746829E-06 -4.6531926E-06 -4.2589495E-04 5.0084685E-03 16 7.9505066E-07 -1.5015475E-07 6.6228160E-06 3.6017085E-03 17 4.9550907E-07 -3.7309836E-07 -1.0870895E-06 8.5397597E-04 Large component for kappa = -3 1 2 3 4 1 4.4880216E-05 2.7140551E-05 1.3777489E-05 4.4726494E-06 2 1.5499655E-04 9.5710050E-05 4.9401894E-05 1.5795819E-05 3 9.2297762E-04 5.6204520E-04 2.8632151E-04 9.2761270E-05 4 4.3260509E-03 2.6713304E-03 1.3735081E-03 4.4171514E-04 5 1.9892079E-02 1.2299627E-02 6.3043785E-03 2.0382008E-03 6 7.4440968E-02 4.6933665E-02 2.4243412E-02 7.8183759E-03 7 2.0313584E-01 1.2947920E-01 6.6934797E-02 2.1669614E-02 8 3.6618640E-01 2.2965977E-01 1.1849265E-01 3.8158064E-02 9 3.6358554E-01 1.4621407E-01 5.8844847E-02 1.8074497E-02 10 1.5254397E-01 -2.6851488E-01 -2.0898060E-01 -7.3482235E-02 11 1.4726049E-02 -5.5846150E-01 -4.0082764E-01 -1.3612123E-01 12 1.3259131E-03 -2.7889081E-01 7.0427192E-02 4.8988895E-02 13 -7.5278911E-04 -3.0427201E-02 6.1741731E-01 2.8372956E-01 14 2.6007168E-04 -1.3902555E-03 4.0968155E-01 1.0476876E-01 15 -1.2476698E-04 2.6392953E-04 5.5708812E-02 -3.9139532E-01 16 4.5115928E-05 -1.0487050E-04 -1.2368265E-03 -5.4390496E-01 17 -1.2570429E-05 3.1522718E-05 5.5899092E-04 -2.9106899E-01 Small component for kappa = -3 1 2 3 4 1 -4.5731091E-05 -2.7409385E-05 -1.3832035E-05 -4.5105635E-06 2 -1.3233064E-04 -8.1683079E-05 -4.2255215E-05 -1.3465937E-05 3 -5.9213446E-04 -3.5843529E-04 -1.8214256E-04 -5.9063166E-05 4 -2.0499659E-03 -1.2604540E-03 -6.4756240E-04 -2.0811170E-04 5 -6.7893883E-03 -4.1778244E-03 -2.1384145E-03 -6.9127157E-04 6 -1.7987817E-02 -1.1293205E-02 -5.8273456E-03 -1.8787505E-03 7 -3.4870699E-02 -2.2144768E-02 -1.1436844E-02 -3.7019678E-03 8 -4.4954965E-02 -2.8124761E-02 -1.4503941E-02 -4.6702176E-03 9 -3.2190464E-02 -1.2972088E-02 -5.2397447E-03 -1.6110826E-03 10 -9.7106421E-03 1.6949013E-02 1.3184317E-02 4.6354661E-03 11 -6.7804162E-04 2.5529174E-02 1.8313276E-02 6.2189215E-03 12 -4.3149705E-05 9.1922018E-03 -2.3050095E-03 -1.6065331E-03 13 1.7369589E-05 7.1431016E-04 -1.4484866E-02 -6.6552798E-03 14 -4.1239845E-06 2.3074984E-05 -6.7256873E-03 -1.7201561E-03 15 1.2881483E-06 -2.9451885E-06 -6.0205631E-04 4.2281247E-03 16 -2.8579283E-07 7.5216994E-07 8.4965127E-06 3.7247749E-03 17 4.3783996E-08 -1.3652361E-07 -2.2585734E-06 1.1722912E-03 Large component for kappa = 3 1 2 1 6.0559211E-04 2.9328251E-04 2 2.5224857E-03 1.2102991E-03 3 1.4073984E-02 6.8436738E-03 4 5.6223420E-02 2.7272107E-02 5 1.7012431E-01 8.3175553E-02 6 3.4224972E-01 1.5886976E-01 7 4.0138896E-01 1.4653187E-01 8 2.2568002E-01 -1.1472512E-01 9 4.4559185E-02 -4.3993492E-01 10 6.7047153E-04 -4.4655180E-01 11 2.2876136E-04 -1.7988053E-01 12 -9.0865647E-05 -1.8468928E-02 Small component for kappa = 3 1 2 1 -2.0541015E-04 -9.9789496E-05 2 -7.2762714E-04 -3.4874810E-04 3 -2.9631465E-03 -1.4416240E-03 4 -8.6095577E-03 -4.1760640E-03 5 -1.8660916E-02 -9.1263754E-03 6 -2.6812569E-02 -1.2453110E-02 7 -2.2415240E-02 -8.1938270E-03 8 -8.9934399E-03 4.5671015E-03 9 -1.2400745E-03 1.2320504E-02 10 -1.0477209E-05 8.5826346E-03 11 -2.0796409E-06 2.2803142E-03 12 8.4178928E-07 1.4281591E-04 Large component for kappa = -4 1 2 1 3.4451764E-04 1.6658632E-04 2 1.9146301E-03 9.0957196E-04 3 1.1698525E-02 5.6564968E-03 4 5.0818522E-02 2.4464776E-02 5 1.6066577E-01 7.8143502E-02 6 3.3406240E-01 1.5502877E-01 7 4.0662399E-01 1.5254445E-01 8 2.3775308E-01 -9.4760366E-02 9 4.9652531E-02 -4.2823316E-01 10 9.6467386E-04 -4.5677836E-01 11 2.5728309E-04 -1.9564537E-01 12 -1.0023256E-04 -2.3171655E-02 Small component for kappa = -4 1 2 1 -1.5211090E-04 -7.3583077E-05 2 -6.0446872E-04 -2.8670768E-04 3 -2.5961437E-03 -1.2543928E-03 4 -7.9467141E-03 -3.8224268E-03 5 -1.7814084E-02 -8.6589768E-03 6 -2.6311634E-02 -1.2204994E-02 7 -2.2782681E-02 -8.5477475E-03 8 -9.5048132E-03 3.7759423E-03 9 -1.3926115E-03 1.2000004E-02 10 -1.8745275E-05 8.7830194E-03 11 -3.1978766E-06 2.4813264E-03 12 7.5774436E-07 1.7952484E-04 113. Basis set. ATOMIC WEIGHT = 288.828000000 WEIGHTED AVERAGE ENERGY (A.U.) -4.851142362235D+04 Family set (25,23,17:8,12:10) -4.851140295249E+04 20.6 mH s 5.212133325E+07 1.375162820E+07 4.594057165E+06 1.672506307E+06 6.515428042E+05 2.625037108E+05 1.084017444E+05 4.528411242E+04 1.912194668E+04 8.194823466E+03 3.583849121E+03 1.611698375E+03 7.361523102E+02 3.524642129E+02 1.754046952E+02 8.992454655E+01 4.638531711E+01 2.415796283E+01 1.262301363E+01 6.437747431E+00 3.175636175E+00 1.395651004E+00 5.786246397E-01 2.088655509E-01 7.776504510E-02 p 4.155239174E+07 1.115268676E+07 3.290569989E+06 1.042733420E+06 3.491954832E+05 1.225127791E+05 4.485107921E+04 1.712973500E+04 6.844391986E+03 2.870154218E+03 1.262317563E+03 5.801102174E+02 2.762463188E+02 1.349331581E+02 6.768293890E+01 3.432403580E+01 1.761640938E+01 8.839933929E+00 4.289594660E+00 1.966077054E+00 8.137942084E-01 2.300832401E-01 6.307382536E-02 d 4.528411242E+04 1.912194668E+04 8.194823466E+03 3.583849121E+03 1.611698375E+03 7.361523102E+02 3.524642129E+02 1.754046952E+02 8.992454655E+01 4.638531711E+01 2.415796283E+01 1.262301363E+01 6.437747431E+00 3.175636175E+00 1.395651004E+00 5.786246397E-01 2.088655509E-01 f 2.870154218E+03 1.262317563E+03 5.801102174E+02 2.762463188E+02 1.349331581E+02 6.768293890E+01 3.432403580E+01 1.761640938E+01 8.839933929E+00 4.289594660E+00 1.966077054E+00 8.137942084E-01 Large component for kappa = -1 1 2 3 4 5 1 1.6994161E-03 7.9705041E-04 3.9690448E-04 2.1404358E-04 1.1604612E-04 2 3.7800676E-03 1.7844938E-03 8.8966274E-04 4.7994858E-04 2.6020470E-04 3 6.9944926E-03 3.3273539E-03 1.6613038E-03 8.9650457E-04 4.8618623E-04 4 1.1939119E-02 5.7460037E-03 2.8747316E-03 1.5523216E-03 8.4173466E-04 5 2.0249302E-02 9.8904008E-03 4.9620638E-03 2.6809337E-03 1.4546636E-03 6 3.4118916E-02 1.6994731E-02 8.5542520E-03 4.6268541E-03 2.5095525E-03 7 5.8129965E-02 2.9673291E-02 1.5005003E-02 8.1226692E-03 4.4112110E-03 8 9.9211322E-02 5.2119097E-02 2.6477828E-02 1.4358018E-02 7.7902291E-03 9 1.6353247E-01 8.8908445E-02 4.5481269E-02 2.4688741E-02 1.3427956E-02 10 2.4127984E-01 1.3514611E-01 6.9419654E-02 3.7769502E-02 2.0485090E-02 11 2.7124082E-01 1.4518756E-01 7.3015060E-02 3.9339733E-02 2.1441599E-02 12 1.7110155E-01 -1.2438720E-02 -3.2227270E-02 -2.1844615E-02 -1.2954497E-02 13 3.4430541E-02 -3.9402616E-01 -3.4582248E-01 -2.1755312E-01 -1.2255788E-01 14 4.7429503E-05 -5.0926084E-01 -5.5042718E-01 -3.6830171E-01 -2.1620962E-01 15 1.9220037E-04 -1.6118243E-01 1.0561969E-01 1.4493027E-01 1.0683078E-01 16 -4.7956161E-05 -7.8401830E-03 8.4002302E-01 1.1080012E+00 7.7455155E-01 17 -3.1965861E-05 1.0169338E-03 3.4929956E-01 2.8715699E-01 2.1106688E-01 18 4.6322521E-05 -9.3047708E-04 1.2354382E-02 -1.1412112E+00 -1.5981727E+00 19 -3.2804622E-05 7.8038288E-04 2.4997888E-03 -4.3058997E-01 -4.0362621E-01 20 1.9396692E-05 -4.8450540E-04 -1.1431438E-03 -6.6994877E-03 1.3535547E+00 21 -9.9348797E-06 2.3314582E-04 3.4421559E-04 -2.7094488E-03 3.7015898E-01 22 4.1908569E-06 -9.7131972E-05 -1.1508130E-04 8.0072487E-04 3.9623670E-04 23 -1.6708357E-06 3.9807377E-05 4.7193707E-05 -2.3036102E-04 9.8393893E-04 24 6.1028440E-07 -1.4452101E-05 -1.6069286E-05 7.9976166E-05 -2.4290980E-04 25 -1.7260512E-07 4.0858084E-06 4.4722634E-06 -2.1960422E-05 5.2710822E-05 6 7 1 5.7990159E-05 2.1555424E-05 2 1.3003856E-04 4.8335681E-05 3 2.4296164E-04 9.0313243E-05 4 4.2071410E-04 1.5638007E-04 5 7.2696913E-04 2.7024113E-04 6 1.2546036E-03 4.6633381E-04 7 2.2046219E-03 8.1961086E-04 8 3.8960533E-03 1.4481154E-03 9 6.7109114E-03 2.4953273E-03 10 1.0253097E-02 3.8102820E-03 11 1.0690878E-02 3.9777080E-03 12 -6.5276964E-03 -2.4461689E-03 13 -6.2240810E-02 -2.3169658E-02 14 -1.0972696E-01 -4.1039097E-02 15 5.5837154E-02 2.1263280E-02 16 4.2211068E-01 1.5905151E-01 17 1.0901193E-01 4.2368648E-02 18 -1.0454453E+00 -4.1442970E-01 19 -2.6349649E-01 -9.9679042E-02 20 1.6818060E+00 7.4890766E-01 21 1.2951607E-01 6.3419596E-02 22 -1.2546674E+00 -1.0029057E+00 23 -2.4493492E-01 -5.8288034E-02 24 1.8391185E-03 8.9437244E-01 25 -1.0820540E-03 3.6545018E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5880865E-03 -7.4198807E-04 -3.6924087E-04 -1.9907686E-04 -1.0794412E-04 2 -5.1042512E-03 -2.3849489E-03 -1.1866904E-03 -6.3990346E-04 -3.4681290E-04 3 -9.2607758E-03 -4.3343955E-03 -2.1577892E-03 -1.1634227E-03 -6.3094747E-04 4 -1.5994308E-02 -7.4941053E-03 -3.7306701E-03 -2.0121520E-03 -1.0903305E-03 5 -2.5513774E-02 -1.1985989E-02 -5.9720765E-03 -3.2203810E-03 -1.7470373E-03 6 -4.0084258E-02 -1.8876359E-02 -9.4067191E-03 -5.0755505E-03 -2.7497983E-03 7 -6.0664941E-02 -2.8732688E-02 -1.4345374E-02 -7.7389959E-03 -4.2002276E-03 8 -8.8519556E-02 -4.2258272E-02 -2.1130711E-02 -1.1413724E-02 -6.1833734E-03 9 -1.1822071E-01 -5.7392314E-02 -2.8852209E-02 -1.5591478E-02 -8.4712507E-03 10 -1.3467551E-01 -6.6659709E-02 -3.3677503E-02 -1.8250967E-02 -9.8852086E-03 11 -1.1176925E-01 -5.3416255E-02 -2.6725055E-02 -1.4392939E-02 -7.8436259E-03 12 -5.0543432E-02 3.3413860E-05 5.4472947E-03 3.8454235E-03 2.3245956E-03 13 -7.0930685E-03 6.6297504E-02 5.6601020E-02 3.5402148E-02 1.9905877E-02 14 -2.3688573E-05 6.1619795E-02 6.5153303E-02 4.3450442E-02 2.5481788E-02 15 -3.4363877E-06 1.3901917E-02 -8.1936537E-03 -1.1349593E-02 -8.4019937E-03 16 -1.0184110E-05 5.0927409E-04 -5.0473044E-02 -6.6167649E-02 -4.6190577E-02 17 1.1779776E-05 -6.2737989E-05 -1.5172271E-02 -1.2542351E-02 -9.2681813E-03 18 -8.8325423E-06 4.2310352E-05 -3.7925904E-04 3.5474133E-02 4.9585316E-02 19 5.3912038E-06 -2.5932764E-05 -6.1325744E-05 9.6919254E-03 9.0990518E-03 20 -2.8617554E-06 1.2348230E-05 2.0987043E-05 1.0875085E-04 -2.1710728E-02 21 1.3119326E-06 -4.7598436E-06 -5.0756390E-06 3.0006014E-05 -4.1718248E-03 22 -5.2324924E-07 1.5920637E-06 1.3413900E-06 -5.7349559E-06 -2.9156891E-06 23 2.0763481E-07 -5.4072507E-07 -4.2131596E-07 1.0017920E-06 -4.7480910E-06 24 -7.7058896E-08 1.7282447E-07 1.1954273E-07 -1.8997065E-07 7.0707420E-07 25 2.3848427E-08 -4.8050843E-08 -3.0723528E-08 2.5702002E-08 -9.4480036E-08 6 7 1 -5.3936546E-05 -2.0049229E-05 2 -1.7332711E-04 -6.4423504E-05 3 -3.1524761E-04 -1.1718696E-04 4 -5.4497924E-04 -2.0255359E-04 5 -8.7280919E-04 -3.2446604E-04 6 -1.3746328E-03 -5.1088945E-04 7 -2.0982441E-03 -7.8006916E-04 8 -3.0918097E-03 -1.1490355E-03 9 -4.2315835E-03 -1.5733921E-03 10 -4.9464806E-03 -1.8380219E-03 11 -3.9109204E-03 -1.4551028E-03 12 1.1699097E-03 4.3935006E-04 13 1.0105516E-02 3.7613037E-03 14 1.2928940E-02 4.8352829E-03 15 -4.3859875E-03 -1.6712470E-03 16 -2.5162914E-02 -9.4805596E-03 17 -4.8033206E-03 -1.8665593E-03 18 3.2421238E-02 1.2851130E-02 19 5.9511802E-03 2.2529708E-03 20 -2.6962519E-02 -1.2005301E-02 21 -1.4620662E-03 -7.1647194E-04 22 9.3680806E-03 7.4873996E-03 23 1.1776229E-03 2.8034258E-04 24 -5.3148284E-06 -2.5831606E-03 25 1.9074633E-06 -6.4404938E-04 Large component for kappa = 1 1 2 3 4 5 1 4.6108755E-04 2.4333333E-04 1.3173099E-04 7.0320671E-05 3.3564232E-05 2 1.3841570E-03 7.3056681E-04 3.9550552E-04 2.1113568E-04 1.0077778E-04 3 2.9283340E-03 1.5461166E-03 8.3711276E-04 4.4688045E-04 2.1329797E-04 4 5.5821687E-03 2.9490116E-03 1.5968604E-03 8.5253704E-04 4.0694019E-04 5 1.0202218E-02 5.3952160E-03 2.9224232E-03 1.5602351E-03 7.4471266E-04 6 1.8387460E-02 9.7462204E-03 5.2818144E-03 2.8207502E-03 1.3465831E-03 7 3.3357313E-02 1.7760190E-02 9.6381232E-03 5.1477750E-03 2.4572090E-03 8 6.1759661E-02 3.3187298E-02 1.8047208E-02 9.6499608E-03 4.6087734E-03 9 1.1616188E-01 6.3349748E-02 3.4604498E-02 1.8510788E-02 8.8380335E-03 10 2.1024480E-01 1.1706913E-01 6.4223833E-02 3.4451251E-02 1.6473083E-02 11 3.2142001E-01 1.7925129E-01 9.8459371E-02 5.2671358E-02 2.5131730E-02 12 3.2657604E-01 1.4184763E-01 6.8208510E-02 3.5159935E-02 1.6677608E-02 13 1.5026245E-01 -1.8339553E-01 -1.7027029E-01 -1.0520148E-01 -5.2395241E-02 14 1.5756278E-02 -5.5326066E-01 -4.9153196E-01 -3.0019547E-01 -1.4813393E-01 15 1.0594515E-03 -3.3887184E-01 -1.1430842E-01 -2.4202144E-02 -6.4687281E-03 16 -7.7788094E-04 -3.7891735E-02 6.9366362E-01 7.0375885E-01 4.0351892E-01 17 4.5922891E-04 -2.5586330E-03 4.7199790E-01 3.3342420E-01 1.5092925E-01 18 -2.6859502E-04 1.3438061E-03 3.5567814E-02 -8.5242340E-01 -7.5483623E-01 19 1.4290096E-04 -6.0655919E-04 3.4854400E-03 -4.7791572E-01 -2.7910638E-01 20 -6.0141093E-05 2.7554479E-04 -1.4876022E-03 -1.7874083E-02 8.5081144E-01 21 1.9754033E-05 -9.5820207E-05 4.9578534E-04 -2.5997704E-03 4.4524510E-01 22 -5.2865433E-06 2.4763612E-05 -1.3309100E-04 8.5148458E-04 1.3951741E-02 23 1.5249181E-06 -7.1842027E-06 3.9271224E-05 -2.2908041E-04 4.7019025E-04 6 1 9.6080990E-06 2 2.8849403E-05 3 6.1058314E-05 4 1.1649624E-04 5 2.1317407E-04 6 3.8552066E-04 7 7.0331143E-04 8 1.3198054E-03 9 2.5290173E-03 10 4.7207007E-03 11 7.1827062E-03 12 4.8015957E-03 13 -1.5199338E-02 14 -4.2414344E-02 15 -2.1497690E-03 16 1.2052008E-01 17 3.9791008E-02 18 -2.3490039E-01 19 -9.1083889E-02 20 3.9262332E-01 21 1.1795939E-01 22 -6.3910963E-01 23 -5.3468188E-01 Small component for kappa = 1 1 2 3 4 5 1 -2.0113009E-04 -1.0620355E-04 -5.7509176E-05 -3.0696800E-05 -1.4650190E-05 2 -6.5245502E-04 -3.4489571E-04 -1.8676731E-04 -9.9728172E-05 -4.7608446E-05 3 -1.4332309E-03 -7.5853982E-04 -4.1100534E-04 -2.1941286E-04 -1.0471747E-04 4 -2.7875145E-03 -1.4790489E-03 -8.0164762E-04 -4.2821003E-04 -2.0444940E-04 5 -5.1498725E-03 -2.7408573E-03 -1.4873620E-03 -7.9426514E-04 -3.7908180E-04 6 -9.2870242E-03 -4.9699827E-03 -2.6993278E-03 -1.4429755E-03 -6.8914403E-04 7 -1.6508384E-02 -8.8933409E-03 -4.8416347E-03 -2.5874076E-03 -1.2350490E-03 8 -2.8693892E-02 -1.5628146E-02 -8.5247987E-03 -4.5638312E-03 -2.1807277E-03 9 -4.7344863E-02 -2.6152683E-02 -1.4332645E-02 -7.6718349E-03 -3.6630930E-03 10 -6.9365830E-02 -3.9141427E-02 -2.1537015E-02 -1.1565477E-02 -5.5323459E-03 11 -8.0017728E-02 -4.5397667E-02 -2.5047606E-02 -1.3414097E-02 -6.4017410E-03 12 -5.7953949E-02 -2.6049260E-02 -1.2708848E-02 -6.5874189E-03 -3.1300885E-03 13 -1.6986308E-02 2.4586530E-02 2.2446092E-02 1.3828894E-02 6.8832509E-03 14 6.8444435E-04 5.2349358E-02 4.6295739E-02 2.8254957E-02 1.3940480E-02 15 1.2141721E-03 2.2822113E-02 7.9216022E-03 1.8422007E-03 5.5197350E-04 16 8.0211741E-04 1.7749878E-03 -3.3009677E-02 -3.3489793E-02 -1.9202158E-02 17 4.4702916E-04 6.1071450E-05 -1.6108952E-02 -1.1418190E-02 -5.1812744E-03 18 2.9370397E-04 -5.2260212E-05 -8.1190527E-04 2.0678368E-02 1.8300514E-02 19 1.8017241E-04 -6.6830793E-07 -2.5096089E-05 8.0816803E-03 4.7231408E-03 20 1.0340912E-04 -9.9346509E-06 3.6078300E-05 2.0485535E-04 -9.7301161E-03 21 7.4269013E-05 -3.9275797E-06 1.0153248E-05 1.9592197E-05 -3.2748492E-03 22 3.4775800E-05 -2.3229541E-06 6.9651299E-06 -3.1842661E-06 -5.3478001E-05 23 1.5865491E-05 -9.8546220E-07 2.8631396E-06 5.5367826E-07 -4.4320758E-07 6 1 -4.1931436E-06 2 -1.3630907E-05 3 -2.9970977E-05 4 -5.8542604E-05 5 -1.0848528E-04 6 -1.9736582E-04 7 -3.5340055E-04 8 -6.2471099E-04 9 -1.0479619E-03 10 -1.5858236E-03 11 -1.8293811E-03 12 -9.0164457E-04 13 1.9968374E-03 14 3.9913569E-03 15 1.7862648E-04 16 -5.7353112E-03 17 -1.3671883E-03 18 5.6946314E-03 19 1.5415169E-03 20 -4.4902188E-03 21 -8.6775012E-04 22 2.5013354E-03 23 1.0956691E-03 Large component for kappa = -2 1 2 3 4 5 1 8.5690821E-07 4.9035348E-07 2.7295718E-07 1.4543207E-07 6.3695045E-08 2 3.6790225E-06 2.1022676E-06 1.1687298E-06 6.2081431E-07 2.7362307E-07 3 1.5040992E-05 8.6231188E-06 4.8017275E-06 2.5573259E-06 1.1214246E-06 4 5.7390824E-05 3.2924747E-05 1.8326450E-05 9.7427274E-06 4.2897736E-06 5 2.1421264E-04 1.2343447E-04 6.8820870E-05 3.6655706E-05 1.6086927E-05 6 7.9031098E-04 4.5688126E-04 2.5484764E-04 1.3559386E-04 5.9683241E-05 7 2.8854822E-03 1.6793121E-03 9.3875975E-04 5.0031611E-04 2.1969257E-04 8 1.0281410E-02 6.0272692E-03 3.3748098E-03 1.7977795E-03 7.9134420E-04 9 3.4384676E-02 2.0442061E-02 1.1494037E-02 6.1358657E-03 2.6959000E-03 10 1.0159232E-01 6.1753984E-02 3.4925830E-02 1.8659987E-02 8.2202286E-03 11 2.3962901E-01 1.5123953E-01 8.6515589E-02 4.6426936E-02 2.0419041E-02 12 3.8241706E-01 2.4694357E-01 1.4188316E-01 7.6109162E-02 3.3614718E-02 13 3.1193756E-01 1.1087420E-01 4.2108988E-02 1.8955031E-02 7.6497884E-03 14 8.2782258E-02 -4.0716843E-01 -3.8071248E-01 -2.3415295E-01 -1.0614094E-01 15 2.5446818E-03 -5.6390977E-01 -5.1363328E-01 -3.1162879E-01 -1.4354631E-01 16 6.3771296E-05 -1.6047214E-01 3.5539119E-01 3.6382634E-01 1.9153649E-01 17 -4.9986800E-05 -6.6196352E-03 7.5278085E-01 8.0853722E-01 4.1777205E-01 18 -1.4627089E-05 7.9637391E-04 1.7512226E-01 -4.4078929E-01 -3.4858807E-01 19 2.9210278E-05 -3.0921436E-04 3.4806302E-03 -8.1451783E-01 -6.8731976E-01 20 -1.2362547E-05 1.9881268E-04 6.4233782E-05 -1.2576120E-01 4.1519445E-01 21 3.7762098E-06 -7.8300991E-05 -2.0824704E-05 -1.2869796E-03 8.0389673E-01 22 -1.1948807E-06 1.9449454E-05 -1.7552950E-05 2.0967795E-04 1.2045287E-01 23 3.3841596E-07 -5.7442956E-06 5.6386616E-06 -5.0221358E-05 -1.2384780E-02 6 1 1.5044835E-08 2 6.4775537E-08 3 2.6499652E-07 4 1.0151507E-06 5 3.8023950E-06 6 1.4121607E-05 7 5.1935683E-05 8 1.8723053E-04 9 6.3738875E-04 10 1.9451178E-03 11 4.8280146E-03 12 7.9593102E-03 13 1.7742261E-03 14 -2.5183024E-02 15 -3.4248846E-02 16 4.6623955E-02 17 1.0077215E-01 18 -8.8482537E-02 19 -1.8038834E-01 20 1.3975692E-01 21 2.7999837E-01 22 -1.7085353E-01 23 -9.2025723E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2022121E-06 -6.9081638E-07 -3.8567823E-07 -2.0678892E-07 -8.9403365E-08 2 -6.0411941E-06 -3.4356825E-06 -1.9053798E-06 -1.0078755E-06 -4.4785257E-07 3 -2.3404835E-05 -1.3407027E-05 -7.4695778E-06 -3.9879075E-06 -1.7392329E-06 4 -8.4206518E-05 -4.8014550E-05 -2.6668943E-05 -1.4148104E-05 -6.2504294E-06 5 -2.8396219E-04 -1.6255106E-04 -9.0496139E-05 -4.8222867E-05 -2.1115781E-05 6 -9.0698711E-04 -5.1856765E-04 -2.8835440E-04 -1.5320069E-04 -6.7501480E-05 7 -2.7167277E-03 -1.5596805E-03 -8.6880262E-04 -4.6269425E-04 -2.0297580E-04 8 -7.5331520E-03 -4.3422866E-03 -2.4204246E-03 -1.2874747E-03 -5.6674023E-04 9 -1.8725982E-02 -1.0930467E-02 -6.1166620E-03 -3.2610606E-03 -1.4319950E-03 10 -3.9835693E-02 -2.3767130E-02 -1.3377650E-02 -7.1371169E-03 -3.1433065E-03 11 -6.6455028E-02 -4.1230800E-02 -2.3487051E-02 -1.2589315E-02 -5.5348656E-03 12 -7.4635467E-02 -4.7536392E-02 -2.7240127E-02 -1.4601724E-02 -6.4480553E-03 13 -4.2836138E-02 -1.5415568E-02 -6.0489947E-03 -2.7776252E-03 -1.1321340E-03 14 -8.0127536E-03 3.8258156E-02 3.5633113E-02 2.1894694E-02 9.9219140E-03 15 -1.7733193E-04 3.7962252E-02 3.4491296E-02 2.0923436E-02 9.6375378E-03 16 -1.4342906E-06 7.7094544E-03 -1.6906674E-02 -1.7292407E-02 -9.1019905E-03 17 5.1854871E-07 2.3128475E-04 -2.5798483E-02 -2.7685549E-02 -1.4303888E-02 18 1.0582968E-06 -2.1232139E-05 -4.2563346E-03 1.0678449E-02 8.4430454E-03 19 -8.4859273E-07 6.1724382E-06 -5.8494807E-05 1.3768019E-02 1.1614798E-02 20 2.9201351E-07 -2.6743644E-06 -8.8941197E-07 1.4390079E-03 -4.7490441E-03 21 -7.8194918E-08 7.0967343E-07 2.0265764E-07 9.5792674E-06 -5.9168781E-03 22 1.7770402E-08 -1.1053049E-07 5.6000458E-08 -8.4877840E-07 -4.7142485E-04 23 -4.5012020E-09 2.1742374E-08 -7.8422111E-09 1.1111997E-07 2.5381030E-05 6 1 -2.1018794E-08 2 -1.0632742E-07 3 -4.1018757E-07 4 -1.4809225E-06 5 -4.9871859E-06 6 -1.5977973E-05 7 -4.7970061E-05 8 -1.3410111E-04 9 -3.3852283E-04 10 -7.4377824E-04 11 -1.3086138E-03 12 -1.5267486E-03 13 -2.6315065E-04 14 2.3539532E-03 15 2.2994016E-03 16 -2.2155913E-03 17 -3.4502641E-03 18 2.1430202E-03 19 3.0482429E-03 20 -1.5984592E-03 21 -2.0607803E-03 22 6.6861157E-04 23 1.8856205E-03 Large component for kappa = 2 1 2 3 4 1 3.8684442E-04 2.3408038E-04 1.2082988E-04 4.3418719E-05 2 5.5495976E-04 3.3802747E-04 1.7532997E-04 6.2709061E-05 3 2.5540488E-03 1.5513707E-03 8.0104605E-04 2.8826747E-04 4 7.8094075E-03 4.7894759E-03 2.4870567E-03 8.9098242E-04 5 2.8099819E-02 1.7306414E-02 8.9731345E-03 3.2299727E-03 6 8.8496076E-02 5.5480642E-02 2.8973637E-02 1.0400290E-02 7 2.1861858E-01 1.3808528E-01 7.2081584E-02 2.5989663E-02 8 3.6793756E-01 2.2592610E-01 1.1729144E-01 4.1957747E-02 9 3.4715245E-01 1.2201961E-01 4.4189456E-02 1.4656854E-02 10 1.3937883E-01 -2.9332443E-01 -2.2783418E-01 -8.9572298E-02 11 1.3150245E-02 -5.4683555E-01 -3.9351924E-01 -1.4835146E-01 12 9.9425359E-04 -2.6251475E-01 1.0198664E-01 7.0503709E-02 13 -6.0213014E-04 -2.8809079E-02 6.2315304E-01 3.2660436E-01 14 2.0393052E-04 -6.8739469E-04 3.8941311E-01 8.5114727E-02 15 -1.0185311E-04 9.7621741E-05 4.9466517E-02 -4.5547660E-01 16 3.7692305E-05 -4.3337533E-05 -1.2766394E-03 -5.3999753E-01 17 -1.0587415E-05 1.2986298E-05 4.4582702E-04 -2.0780453E-01 Small component for kappa = 2 1 2 3 4 1 -1.4082856E-04 -8.5197427E-05 -4.3853830E-05 -1.5829190E-05 2 -2.8965901E-04 -1.7736761E-04 -9.2387525E-05 -3.2904560E-05 3 -1.0476923E-03 -6.3697159E-04 -3.2846774E-04 -1.1850493E-04 4 -3.0009802E-03 -1.8447503E-03 -9.5917875E-04 -3.4330322E-04 5 -8.6515466E-03 -5.3330832E-03 -2.7649499E-03 -9.9575963E-04 6 -2.0738096E-02 -1.3012286E-02 -6.7977623E-03 -2.4397982E-03 7 -3.7526713E-02 -2.3735070E-02 -1.2393403E-02 -4.4692810E-03 8 -4.5879244E-02 -2.8250073E-02 -1.4679596E-02 -5.2520232E-03 9 -3.1321457E-02 -1.1121483E-02 -4.0633931E-03 -1.3517112E-03 10 -8.9811108E-03 1.9146924E-02 1.4863890E-02 5.8435741E-03 11 -5.2499891E-04 2.5893927E-02 1.8639860E-02 7.0280669E-03 12 8.7690565E-06 8.9832926E-03 -3.4775913E-03 -2.4065278E-03 13 3.6021581E-05 6.9454431E-04 -1.5251639E-02 -7.9937955E-03 14 5.0892256E-06 5.4505999E-06 -6.6953889E-03 -1.4646799E-03 15 5.2097657E-06 -3.4313375E-06 -5.6197926E-04 5.1935958E-03 16 8.9745692E-07 -5.6808768E-07 1.0081290E-05 3.9650411E-03 17 6.1185432E-07 -3.9028754E-07 -1.6431091E-06 9.1669827E-04 Large component for kappa = -3 1 2 3 4 1 4.2797224E-05 2.6012171E-05 1.3262365E-05 4.5392508E-06 2 1.4371094E-04 8.8870222E-05 4.6338106E-05 1.5662521E-05 3 8.5562022E-04 5.2330743E-04 2.6793924E-04 9.1563531E-05 4 3.9688226E-03 2.4567994E-03 1.2732890E-03 4.3248815E-04 5 1.8307726E-02 1.1357490E-02 5.8566537E-03 1.9981372E-03 6 6.9102457E-02 4.3651954E-02 2.2710180E-02 7.7335291E-03 7 1.9170041E-01 1.2258460E-01 6.3766161E-02 2.1786610E-02 8 3.5623387E-01 2.2502339E-01 1.1716764E-01 3.9868989E-02 9 3.7173098E-01 1.6399897E-01 7.0450478E-02 2.3111378E-02 10 1.6824692E-01 -2.3269994E-01 -1.8632873E-01 -6.9461517E-02 11 1.9373438E-02 -5.5533066E-01 -4.0775636E-01 -1.4729039E-01 12 1.2935141E-03 -3.0801362E-01 1.4736696E-02 2.9090008E-02 13 -6.8433828E-04 -4.0490381E-02 6.0120072E-01 2.9451034E-01 14 2.2970317E-04 -1.1501064E-03 4.4551811E-01 1.4222869E-01 15 -1.1969485E-04 7.5134522E-05 6.8687295E-02 -3.8225484E-01 16 4.4447212E-05 -4.0026422E-05 -1.6493155E-03 -5.6022113E-01 17 -1.2455273E-05 1.4125386E-05 7.3804692E-04 -2.8001243E-01 Small component for kappa = -3 1 2 3 4 1 -4.4013352E-05 -2.6540227E-05 -1.3426886E-05 -4.6128060E-06 2 -1.2448337E-04 -7.6903598E-05 -4.0242157E-05 -1.3562648E-05 3 -5.5993009E-04 -3.4047999E-04 -1.7380334E-04 -5.9437903E-05 4 -1.9266049E-03 -1.1873455E-03 -6.1497107E-04 -2.0874867E-04 5 -6.4252758E-03 -3.9665602E-03 -2.0423407E-03 -6.9669295E-04 6 -1.7204728E-02 -1.0821080E-02 -5.6237442E-03 -1.9145005E-03 7 -3.3966150E-02 -2.1637188E-02 -1.1243859E-02 -3.8409132E-03 8 -4.5191503E-02 -2.8471387E-02 -1.4816836E-02 -5.0411873E-03 9 -3.4041771E-02 -1.5036267E-02 -6.4753473E-03 -2.1257472E-03 10 -1.1101584E-02 1.5210050E-02 1.2174489E-02 4.5381776E-03 11 -9.2506470E-04 2.6336382E-02 1.9326152E-02 6.9805584E-03 12 -4.3941825E-05 1.0575808E-02 -4.9093472E-04 -9.9068332E-04 13 1.6502471E-05 9.9246010E-04 -1.4722707E-02 -7.2109152E-03 14 -3.8207301E-06 2.0070432E-05 -7.6653626E-03 -2.4472069E-03 15 1.3094525E-06 -9.6479077E-07 -7.8360443E-04 4.3589919E-03 16 -3.0402412E-07 3.3483914E-07 1.2141750E-05 4.1137993E-03 17 4.8242623E-08 -7.4077013E-08 -3.2645302E-06 1.2353702E-03 Large component for kappa = 3 1 2 1 3.6081297E-04 1.7923024E-04 2 1.5397248E-03 7.4174617E-04 3 8.4350404E-03 4.1903108E-03 4 3.6816336E-02 1.8032424E-02 5 1.2195492E-01 6.0863538E-02 6 2.8117485E-01 1.3547264E-01 7 4.0083657E-01 1.7304824E-01 8 3.0541788E-01 7.3110406E-03 9 9.4908562E-02 -3.4223412E-01 10 5.5540358E-03 -4.8870040E-01 11 4.7531680E-04 -2.7934633E-01 12 -1.8031542E-04 -5.3084512E-02 Small component for kappa = 3 1 2 1 -1.2721490E-04 -6.3786649E-05 2 -4.8623377E-04 -2.3348860E-04 3 -1.9681201E-03 -9.7892472E-04 4 -6.3390396E-03 -3.1042212E-03 5 -1.5098688E-02 -7.5373533E-03 6 -2.5016416E-02 -1.2058595E-02 7 -2.5560297E-02 -1.1045043E-02 8 -1.3990174E-02 -3.4611676E-04 9 -3.0750097E-03 1.1120876E-02 10 -1.2185923E-04 1.1072124E-02 11 -5.8808583E-06 4.2857479E-03 12 2.0953846E-06 5.2363863E-04 Large component for kappa = -4 1 2 1 1.8385298E-04 9.1719910E-05 2 1.1106245E-03 5.2976766E-04 3 6.7654024E-03 3.3421448E-03 4 3.2480941E-02 1.5810008E-02 5 1.1366540E-01 5.6369315E-02 6 2.7115003E-01 1.3051521E-01 7 4.0062131E-01 1.7445872E-01 8 3.1728348E-01 2.3861751E-02 9 1.0320544E-01 -3.2411256E-01 10 6.8393667E-03 -4.9194662E-01 11 4.7927243E-04 -2.9570812E-01 12 -1.7810638E-04 -6.2291152E-02 Small component for kappa = -4 1 2 1 -8.9768979E-05 -4.4919408E-05 2 -3.9344300E-04 -1.8719167E-04 3 -1.6902332E-03 -8.3457566E-04 4 -5.7515044E-03 -2.7967423E-03 5 -1.4266522E-02 -7.0704159E-03 6 -2.4290982E-02 -1.1685725E-02 7 -2.5645832E-02 -1.1165822E-02 8 -1.4578196E-02 -1.1051639E-03 9 -3.3607930E-03 1.0540124E-02 10 -1.5537484E-04 1.1151169E-02 11 -7.2885773E-06 4.5387770E-03 12 1.7378516E-06 6.1512566E-04 114. Basis set. ATOMIC WEIGHT = 291.384 WEIGHTED AVERAGE ENERGY (A.U.) -4.971788006680D+04 Family set (25,23,17:8,12:10) -4.971786061746E+04 19.4 mH s 5.209648218E+07 1.378681873E+07 4.632914503E+06 1.700442299E+06 6.688957982E+05 2.720065058E+05 1.132528797E+05 4.760766192E+04 2.019155443E+04 8.678580958E+03 3.802956011E+03 1.712202269E+03 7.818282997E+02 3.744684064E+02 1.864293596E+02 9.563419792E+01 4.947306270E+01 2.580131830E+01 1.355436891E+01 6.929689078E+00 3.437504857E+00 1.530568860E+00 6.492950484E-01 2.418080192E-01 9.003685736E-02 p- 4.155239174E+07 1.115268676E+07 3.290569989E+06 1.042733420E+06 3.491954832E+05 1.225127791E+05 4.485107921E+04 1.712973500E+04 6.844391986E+03 2.870154218E+03 1.262317563E+03 5.801102174E+02 2.762463188E+02 1.349331581E+02 6.768293890E+01 3.432403580E+01 1.761640938E+01 8.839933929E+00 4.289594660E+00 1.966077054E+00 8.137942084E-01 2.300832401E-01 6.307382536E-02 d 4.760766192E+04 2.019155443E+04 8.678580958E+03 3.802956011E+03 1.712202269E+03 7.818282997E+02 3.744684064E+02 1.864293596E+02 9.563419792E+01 4.947306270E+01 2.580131830E+01 1.355436891E+01 6.929689078E+00 3.437504857E+00 1.530568860E+00 6.492950484E-01 2.418080192E-01 f- 2.870154218E+03 1.262317563E+03 5.801102174E+02 2.762463188E+02 1.349331581E+02 6.768293890E+01 3.432403580E+01 1.761640938E+01 8.839933929E+00 4.289594660E+00 1.966077054E+00 8.137942084E-01 Large component for kappa = -1 1 2 3 4 5 1 1.7997232E-03 8.4942489E-04 4.2322629E-04 2.2852604E-04 1.2431041E-04 2 3.9800975E-03 1.8909374E-03 9.4328679E-04 5.0952150E-04 2.7715973E-04 3 7.2909307E-03 3.4906307E-03 1.7438756E-03 9.4225693E-04 5.1269996E-04 4 1.2293583E-02 5.9546875E-03 2.9809609E-03 1.6117366E-03 8.7687348E-04 5 2.0613724E-02 1.0131717E-02 5.0861958E-03 2.7514798E-03 1.4979117E-03 6 3.4342365E-02 1.7210632E-02 8.6679051E-03 4.6942841E-03 2.5546478E-03 7 5.7927919E-02 2.9740010E-02 1.5046706E-02 8.1553829E-03 4.4436613E-03 8 9.8003266E-02 5.1752612E-02 2.6302386E-02 1.4280444E-02 7.7741326E-03 9 1.6050825E-01 8.7607587E-02 4.4822041E-02 2.4358499E-02 1.3291466E-02 10 2.3653651E-01 1.3265653E-01 6.8102760E-02 3.7089145E-02 2.0183332E-02 11 2.6888916E-01 1.4383776E-01 7.2266057E-02 3.8967650E-02 2.1299732E-02 12 1.7596835E-01 -4.7376097E-03 -2.7054443E-02 -1.8832830E-02 -1.1295525E-02 13 3.8658027E-02 -3.7768869E-01 -3.3025203E-01 -2.0774608E-01 -1.1741795E-01 14 -5.5367615E-05 -5.1299476E-01 -5.4931333E-01 -3.6668298E-01 -2.1555604E-01 15 4.8054308E-04 -1.7558375E-01 6.0189257E-02 1.0363804E-01 8.0168439E-02 16 -2.7706495E-04 -9.0254229E-03 8.3016923E-01 1.0811460E+00 7.5612637E-01 17 1.3940009E-04 5.4614637E-04 3.8139183E-01 3.7583479E-01 2.8686587E-01 18 -7.6145839E-05 -6.0111259E-04 1.6012880E-02 -1.1167590E+00 -1.5440686E+00 19 4.6111309E-05 5.7925068E-04 3.2473825E-03 -4.8495830E-01 -5.5305329E-01 20 -2.4582776E-05 -3.7465678E-04 -1.6054020E-03 -9.5022514E-03 1.3526765E+00 21 1.1081742E-05 1.8397772E-04 5.7844256E-04 -3.7549478E-03 4.2716109E-01 22 -4.5420567E-06 -7.9189145E-05 -2.2007724E-04 1.2923676E-03 1.8883391E-04 23 1.8677973E-06 3.3341738E-05 9.1873294E-05 -4.3869992E-04 1.8402272E-03 24 -6.6449826E-07 -1.1996681E-05 -3.2004575E-05 1.5433041E-04 -5.6498581E-04 25 1.7980059E-07 3.2591494E-06 8.5970654E-06 -4.1641393E-05 1.3600902E-04 6 7 1 6.2705714E-05 2.4310733E-05 2 1.3981630E-04 5.4205264E-05 3 2.5862968E-04 1.0027249E-04 4 4.4240035E-04 1.7151296E-04 5 7.5566044E-04 2.9299084E-04 6 1.2891374E-03 4.9977558E-04 7 2.2419059E-03 8.6933277E-04 8 3.9243289E-03 1.5213398E-03 9 6.7061237E-03 2.6008653E-03 10 1.0194823E-02 3.9514189E-03 11 1.0726275E-02 4.1628486E-03 12 -5.7660033E-03 -2.2570308E-03 13 -6.0149695E-02 -2.3352777E-02 14 -1.1054971E-01 -4.3136073E-02 15 4.2649057E-02 1.7044147E-02 16 4.1489038E-01 1.6305713E-01 17 1.5587700E-01 6.3065981E-02 18 -1.0187949E+00 -4.2196193E-01 19 -3.8393814E-01 -1.5556824E-01 20 1.6780290E+00 7.8061963E-01 21 2.6848628E-01 1.4402217E-01 22 -1.2812975E+00 -1.0711307E+00 23 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2.0408211E-08 -1.2262070E-07 1.8190084E-07 -1.5490994E-06 -3.6175566E-04 23 -4.8337246E-09 2.3859266E-08 -2.8493959E-08 2.0297564E-07 1.8701826E-05 6 1 -2.4635190E-08 2 -1.2449281E-07 3 -4.7967608E-07 4 -1.7275427E-06 5 -5.8080641E-06 6 -1.8565597E-05 7 -5.5624051E-05 8 -1.5509008E-04 9 -3.9034949E-04 10 -8.5372178E-04 11 -1.4907321E-03 12 -1.7074488E-03 13 -2.1728903E-04 14 2.7360392E-03 15 2.4858623E-03 16 -2.6986512E-03 17 -3.7817552E-03 18 2.7134241E-03 19 3.2827534E-03 20 -2.0397445E-03 21 -2.2719143E-03 22 1.2011200E-03 23 1.7110613E-03 Large component for kappa = 2 1 2 3 4 1 3.8315343E-04 2.3260139E-04 1.2079356E-04 4.5031281E-05 2 5.3386552E-04 3.2595678E-04 1.7025729E-04 6.3218300E-05 3 2.4662342E-03 1.5030103E-03 7.8056302E-04 2.9137067E-04 4 7.4188773E-03 4.5608017E-03 2.3842808E-03 8.8661759E-04 5 2.6617667E-02 1.6440763E-02 8.5737315E-03 3.2015760E-03 6 8.3888870E-02 5.2690276E-02 2.7694913E-02 1.0318236E-02 7 2.0937197E-01 1.3265618E-01 6.9654194E-02 2.6053453E-02 8 3.6082094E-01 2.2312198E-01 1.1682790E-01 4.3410191E-02 9 3.5449653E-01 1.3777880E-01 5.4511791E-02 1.9122980E-02 10 1.5165779E-01 -2.6511072E-01 -2.1012726E-01 -8.5985230E-02 11 1.6561301E-02 -5.4692565E-01 -4.0212763E-01 -1.5853423E-01 12 9.4256408E-04 -2.8555441E-01 5.7674555E-02 5.3505473E-02 13 -5.4676660E-04 -3.6015698E-02 6.1499772E-01 3.3742527E-01 14 1.7956346E-04 -4.6814084E-04 4.1654754E-01 1.1629930E-01 15 -9.6578104E-05 -4.1834046E-05 5.7929314E-02 -4.5048586E-01 16 3.6302165E-05 6.4788745E-06 -1.5355345E-03 -5.5168322E-01 17 -1.0282026E-05 -1.7579141E-06 5.1485325E-04 -2.0308687E-01 Small component for kappa = 2 1 2 3 4 1 -1.3950555E-04 -8.4735539E-05 -4.3842505E-05 -1.6408406E-05 2 -2.8093641E-04 -1.7232500E-04 -9.0482732E-05 -3.3472357E-05 3 -1.0167261E-03 -6.2048015E-04 -3.2164331E-04 -1.2034046E-04 4 -2.8883209E-03 -1.7795972E-03 -9.3180203E-04 -3.4621191E-04 5 -8.3506221E-03 -5.1630986E-03 -2.6921142E-03 -1.0057422E-03 6 -2.0131503E-02 -1.2655227E-02 -6.6544443E-03 -2.4789626E-03 7 -3.6919805E-02 -2.3423872E-02 -1.2302490E-02 -4.6023474E-03 8 -4.6307678E-02 -2.8713320E-02 -1.5047798E-02 -5.5922270E-03 9 -3.2965755E-02 -1.2931387E-02 -5.1508374E-03 -1.8107829E-03 10 -1.0101053E-02 1.7856885E-02 1.4145295E-02 5.7882212E-03 11 -7.0546835E-04 2.6759271E-02 1.9679061E-02 7.7592335E-03 12 1.3119626E-05 1.0127027E-02 -2.0291460E-03 -1.8891329E-03 13 3.7298834E-05 9.0311993E-04 -1.5615240E-02 -8.5675608E-03 14 6.1525779E-06 1.4191149E-06 -7.4514739E-03 -2.0819429E-03 15 5.6567475E-06 -2.0947430E-06 -6.8945080E-04 5.3791323E-03 16 1.0147672E-06 -1.0357159E-06 1.2733966E-05 4.2910750E-03 17 7.2344091E-07 -3.9328923E-07 -2.0536472E-06 9.6393088E-04 Large component for kappa = -3 1 2 3 4 1 4.1003650E-05 2.5045803E-05 1.2833940E-05 4.5901143E-06 2 1.3434861E-04 8.3193588E-05 4.3768535E-05 1.5499434E-05 3 8.0001090E-04 4.9142238E-04 2.5298356E-04 9.0378094E-05 4 3.6789691E-03 2.2829376E-03 1.1919820E-03 4.2379973E-04 5 1.7027521E-02 1.0598676E-02 5.4987320E-03 1.9621065E-03 6 6.4734283E-02 4.0976279E-02 2.1463845E-02 7.6489663E-03 7 1.8209032E-01 1.1680419E-01 6.1139003E-02 2.1849301E-02 8 3.4716398E-01 2.2059004E-01 1.1580110E-01 4.1257317E-02 9 3.7761746E-01 1.7772564E-01 7.9693462E-02 2.7535578E-02 10 1.8209865E-01 -2.0208633E-01 -1.6715697E-01 -6.5507843E-02 11 2.4066903E-02 -5.4998079E-01 -4.1098294E-01 -1.5624741E-01 12 1.2493004E-03 -3.3279366E-01 -3.0381462E-02 1.1405979E-02 13 -5.9205483E-04 -4.9975826E-02 5.8545721E-01 3.0283127E-01 14 1.8771249E-04 -9.8879128E-04 4.7336708E-01 1.7414437E-01 15 -1.0839412E-04 -1.0226900E-04 7.9751910E-02 -3.7574375E-01 16 4.0891737E-05 2.5349451E-05 -1.8050752E-03 -5.7481937E-01 17 -1.1528926E-05 -4.3703427E-06 8.3289542E-04 -2.6982390E-01 Small component for kappa = -3 1 2 3 4 1 -4.2525582E-05 -2.5796878E-05 -1.3099036E-05 -4.6989194E-06 2 -1.1790984E-04 -7.2891336E-05 -3.8526896E-05 -1.3609864E-05 3 -5.3313629E-04 -3.2565785E-04 -1.6707323E-04 -5.9719500E-05 4 -1.8255809E-03 -1.1276462E-03 -5.8846522E-04 -2.0910025E-04 5 -6.1290580E-03 -3.7960989E-03 -1.9663354E-03 -7.0151887E-04 6 -1.6559632E-02 -1.0435382E-02 -5.4602570E-03 -1.9452644E-03 7 -3.3201117E-02 -2.1213567E-02 -1.1092073E-02 -3.9631822E-03 8 -4.5365861E-02 -2.8745952E-02 -1.5081658E-02 -5.3725633E-03 9 -3.5649279E-02 -1.6788244E-02 -7.5418608E-03 -2.6072462E-03 10 -1.2408761E-02 1.3626351E-02 1.1269220E-02 4.4161048E-03 11 -1.1872313E-03 2.6950356E-02 2.0126167E-02 7.6509165E-03 12 -4.4070598E-05 1.1840394E-02 1.0949155E-03 -3.9770074E-04 13 1.4823660E-05 1.2710602E-03 -1.4873937E-02 -7.6921757E-03 14 -3.2459218E-06 1.8007916E-05 -8.4736808E-03 -3.1173342E-03 15 1.2450379E-06 1.1018951E-06 -9.5279716E-04 4.4869896E-03 16 -2.9767169E-07 -1.5038979E-07 1.4074219E-05 4.4713444E-03 17 4.8546602E-08 7.1115264E-09 -3.9629187E-06 1.2808657E-03 Large component for kappa = 3 1 2 1 3.8364605E-04 1.9320580E-04 2 1.6290082E-03 7.9763948E-04 3 8.9087137E-03 4.4894812E-03 4 3.8569357E-02 1.9188530E-02 5 1.2675304E-01 6.4196033E-02 6 2.8811646E-01 1.4062890E-01 7 4.0294841E-01 1.7437692E-01 8 2.9676351E-01 -6.9628791E-03 9 8.7520600E-02 -3.6193065E-01 10 4.5122889E-03 -4.8788067E-01 11 4.3989450E-04 -2.5857345E-01 12 -1.7091177E-04 -4.1935380E-02 Small component for kappa = 3 1 2 1 -1.3539853E-04 -6.8782744E-05 2 -5.1453167E-04 -2.5119074E-04 3 -2.0789583E-03 -1.0489132E-03 4 -6.6417933E-03 -3.3037540E-03 5 -1.5693659E-02 -7.9506264E-03 6 -2.5635385E-02 -1.2518579E-02 7 -2.5695496E-02 -1.1130874E-02 8 -1.3593232E-02 3.0735445E-04 9 -2.8345591E-03 1.1761269E-02 10 -9.8269395E-05 1.1053545E-02 11 -5.3372242E-06 3.9669617E-03 12 1.9981173E-06 4.1354084E-04 Large component for kappa = -4 1 2 1 1.9532245E-04 9.8790468E-05 2 1.1741865E-03 5.6956198E-04 3 7.1374700E-03 3.5789423E-03 4 3.4028745E-02 1.6831058E-02 5 1.1813142E-01 5.9493259E-02 6 2.7800786E-01 1.3566794E-01 7 4.0338411E-01 1.7648496E-01 8 3.0902680E-01 1.0790063E-02 9 9.5586075E-02 -3.4431487E-01 10 5.6443171E-03 -4.9271396E-01 11 4.4344981E-04 -2.7541126E-01 12 -1.7095476E-04 -4.9821294E-02 Small component for kappa = -4 1 2 1 -9.5292212E-05 -4.8330234E-05 2 -4.1577899E-04 -2.0117568E-04 3 -1.7830144E-03 -8.9357171E-04 4 -6.0252967E-03 -2.9771668E-03 5 -1.4827825E-02 -7.4624791E-03 6 -2.4906365E-02 -1.2147455E-02 7 -2.5823944E-02 -1.1296293E-02 8 -1.4199688E-02 -5.0583537E-04 9 -3.1127177E-03 1.1197456E-02 10 -1.2829233E-04 1.1168704E-02 11 -6.7267931E-06 4.2273026E-03 12 1.6636514E-06 4.9198692E-04 115. Basis set. ATOMIC WEIGHT = 293.94 WEIGHTED AVERAGE ENERGY (A.U.) -5.094991453279D+04 Family set (25,23,17:8,12:10) -5.094989582797E+04 18.7 mH s 5.196035945E+07 1.375837770E+07 4.630445454E+06 1.705811515E+06 6.760277825E+05 2.775166970E+05 1.166095009E+05 4.934580141E+04 2.101761767E+04 9.057227259E+03 3.975339363E+03 1.791527275E+03 8.185076417E+02 3.921893809E+02 1.953302978E+02 1.002640230E+02 5.197863141E+01 2.715316445E+01 1.432107901E+01 7.344166566E+00 3.663718378E+00 1.651125639E+00 7.143230716E-01 2.720677465E-01 1.016287669E-01 p 4.221305450E+07 1.144667511E+07 3.401635122E+06 1.083930828E+06 3.645258203E+05 1.282777833E+05 4.704767627E+04 1.797905461E+04 7.178867769E+03 3.005410150E+03 1.319000350E+03 6.048396018E+02 2.874986241E+02 1.402007502E+02 7.027031789E+01 3.562293064E+01 1.828366399E+01 9.185184596E+00 4.468209416E+00 2.058329800E+00 8.639989777E-01 2.505128812E-01 7.222856661E-02 d 4.934580141E+04 2.101761767E+04 9.057227259E+03 3.975339363E+03 1.791527275E+03 8.185076417E+02 3.921893809E+02 1.953302978E+02 1.002640230E+02 5.197863141E+01 2.715316445E+01 1.432107901E+01 7.344166566E+00 3.663718378E+00 1.651125639E+00 7.143230716E-01 2.720677465E-01 f 3.005410150E+03 1.319000350E+03 6.048396018E+02 2.874986241E+02 1.402007502E+02 7.027031789E+01 3.562293064E+01 1.828366399E+01 9.185184596E+00 4.468209416E+00 2.058329800E+00 8.639989777E-01 Large component for kappa = -1 1 2 3 4 5 1 1.9126652E-03 9.0845363E-04 4.5287644E-04 2.4483247E-04 1.3361318E-04 2 4.2164022E-03 2.0161061E-03 1.0062838E-03 5.4421160E-04 2.9699442E-04 3 7.6769484E-03 3.6994169E-03 1.8492439E-03 1.0004148E-03 5.4611324E-04 4 1.2810353E-02 6.2461737E-03 3.1287754E-03 1.6937412E-03 9.2449936E-04 5 2.1201020E-02 1.0489110E-02 5.2688161E-03 2.8537908E-03 1.5586607E-03 6 3.4863893E-02 1.7585612E-02 8.8620879E-03 4.8053742E-03 2.6236586E-03 7 5.8206875E-02 3.0067913E-02 1.5221044E-02 8.2599450E-03 4.5152216E-03 8 9.7674039E-02 5.1873017E-02 2.6375655E-02 1.4337347E-02 7.8307119E-03 9 1.5888178E-01 8.7109018E-02 4.4574888E-02 2.4251387E-02 1.3275124E-02 10 2.3326278E-01 1.3103183E-01 6.7230204E-02 3.6647001E-02 2.0007588E-02 11 2.6622486E-01 1.4176658E-01 7.1024111E-02 3.8306269E-02 2.0994846E-02 12 1.7777007E-01 -2.6961836E-03 -2.5824815E-02 -1.8158124E-02 -1.0941443E-02 13 4.1144177E-02 -3.6897196E-01 -3.2234170E-01 -2.0290937E-01 -1.1509234E-01 14 -4.8719682E-05 -5.1297195E-01 -5.4579947E-01 -3.6400841E-01 -2.1441611E-01 15 6.3989193E-04 -1.8310244E-01 3.7635041E-02 8.3892574E-02 6.7431654E-02 16 -4.0936843E-04 -9.8380428E-03 8.2145366E-01 1.0630094E+00 7.4538786E-01 17 2.4158759E-04 2.9890240E-04 3.9901900E-01 4.2258795E-01 3.2605143E-01 18 -1.5110931E-04 -4.2641671E-04 1.8610637E-02 -1.0976032E+00 -1.5102665E+00 19 9.5582539E-05 4.7149484E-04 3.6214568E-03 -5.1728016E-01 -6.3857206E-01 20 -5.2781515E-05 -3.1652010E-04 -1.8540674E-03 -1.2028417E-02 1.3464425E+00 21 2.5106368E-05 1.5830315E-04 7.1475802E-04 -4.2870427E-03 4.6401188E-01 22 -1.0679515E-05 -6.9981231E-05 -2.8541849E-04 1.5769257E-03 5.5757912E-04 23 4.4379408E-06 3.0029011E-05 1.2067927E-04 -5.6465921E-04 2.3309493E-03 24 -1.5691120E-06 -1.0702092E-05 -4.1975022E-05 1.9693554E-04 -7.5442504E-04 25 4.1304610E-07 2.8222219E-06 1.0946745E-05 -5.2067391E-05 1.8041166E-04 6 7 1 6.8017399E-05 2.7250522E-05 2 1.5119723E-04 6.0574612E-05 3 2.7801746E-04 1.1138853E-04 4 4.7070725E-04 1.8857956E-04 5 7.9354439E-04 3.1795541E-04 6 1.3360927E-03 5.3526912E-04 7 2.2990200E-03 9.2126202E-04 8 3.9889976E-03 1.5980145E-03 9 6.7599015E-03 2.7093469E-03 10 1.0197266E-02 4.0841221E-03 11 1.0672541E-02 4.2807447E-03 12 -5.6503671E-03 -2.2878774E-03 13 -5.9477485E-02 -2.3861179E-02 14 -1.1105736E-01 -4.4796444E-02 15 3.6503042E-02 1.5164798E-02 16 4.1230583E-01 1.6746577E-01 17 1.8130127E-01 7.5874924E-02 18 -1.0067346E+00 -4.3190796E-01 19 -4.5476492E-01 -1.9204024E-01 20 1.6798040E+00 8.0986528E-01 21 3.5684485E-01 2.0172616E-01 22 -1.2995373E+00 -1.1340471E+00 23 -3.1108670E-01 -1.5587806E-01 24 2.8629993E-03 9.7965548E-01 25 -1.4150917E-03 3.6056584E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.7639534E-03 -8.3455585E-04 -4.1575277E-04 -2.2470761E-04 -1.2264129E-04 2 -5.6358956E-03 -2.6666345E-03 -1.3282880E-03 -7.1802394E-04 -3.9172987E-04 3 -1.0065517E-02 -4.7706355E-03 -2.3775467E-03 -1.2850780E-03 -7.0149164E-04 4 -1.7072367E-02 -8.1004294E-03 -4.0368927E-03 -2.1827029E-03 -1.1905910E-03 5 -2.6629406E-02 -1.2666576E-02 -6.3180125E-03 -3.4152954E-03 -1.8649260E-03 6 -4.1119009E-02 -1.9599976E-02 -9.7771422E-03 -5.2884372E-03 -2.8841136E-03 7 -6.1416864E-02 -2.9421211E-02 -1.4702337E-02 -7.9506230E-03 -4.3432749E-03 8 -8.9007178E-02 -4.2909622E-02 -2.1468526E-02 -1.1623490E-02 -6.3387261E-03 9 -1.1852838E-01 -5.7904412E-02 -2.9106487E-02 -1.5762537E-02 -8.6189765E-03 10 -1.3576521E-01 -6.7161792E-02 -3.3875023E-02 -1.8390269E-02 -1.0026065E-02 11 -1.1540484E-01 -5.4607381E-02 -2.7207058E-02 -1.4667055E-02 -8.0377463E-03 12 -5.5614968E-02 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component for kappa = 1 1 2 3 4 5 1 -2.3032096E-04 -1.2165443E-04 -6.6041922E-05 -3.5516911E-05 -1.7368015E-05 2 -7.4896022E-04 -3.9604287E-04 -2.1500976E-04 -1.1567829E-04 -5.6577272E-05 3 -1.6351801E-03 -8.6572186E-04 -4.7026778E-04 -2.5294156E-04 -1.2369403E-04 4 -3.1504070E-03 -1.6722555E-03 -9.0868891E-04 -4.8907203E-04 -2.3923016E-04 5 -5.7532407E-03 -3.0631975E-03 -1.6665138E-03 -8.9663283E-04 -4.3850069E-04 6 -1.0238629E-02 -5.4817837E-03 -2.9850031E-03 -1.6078547E-03 -7.8667941E-04 7 -1.7939294E-02 -9.6683930E-03 -5.2770533E-03 -2.8412763E-03 -1.3897729E-03 8 -3.0715749E-02 -1.6736651E-02 -9.1530066E-03 -4.9377381E-03 -2.4170258E-03 9 -4.9921274E-02 -2.7573709E-02 -1.5148092E-02 -8.1685088E-03 -3.9970028E-03 10 -7.2011373E-02 -4.0574831E-02 -2.2370753E-02 -1.2104858E-02 -5.9309383E-03 11 -8.1637385E-02 -4.5967648E-02 -2.5361825E-02 -1.3668800E-02 -6.6855676E-03 12 -5.7712368E-02 -2.4626523E-02 -1.1661960E-02 -6.0284680E-03 -2.9183837E-03 13 -1.6119720E-02 2.7574643E-02 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3.5588661E-01 2.2118009E-01 1.1664284E-01 4.4777278E-02 9 3.5849257E-01 1.4696678E-01 6.0737577E-02 2.2166637E-02 10 1.5967490E-01 -2.4695529E-01 -1.9936257E-01 -8.4491234E-02 11 1.9041432E-02 -5.4523853E-01 -4.0678546E-01 -1.6640811E-01 12 9.1988377E-04 -3.0049231E-01 2.9467998E-02 4.2606115E-02 13 -5.0822099E-04 -4.1232750E-02 6.0778583E-01 3.4722813E-01 14 1.6300536E-04 -3.5959572E-04 4.3384317E-01 1.3828367E-01 15 -9.3029781E-05 -1.3478622E-04 6.3991190E-02 -4.4960050E-01 16 3.5309473E-05 3.9901162E-05 -1.6964268E-03 -5.5953345E-01 17 -1.0037055E-05 -1.2188785E-05 5.3841840E-04 -1.9721305E-01 Small component for kappa = 2 1 2 3 4 1 -1.4054583E-04 -8.5672652E-05 -4.4579853E-05 -1.7218261E-05 2 -2.7853634E-04 -1.7123489E-04 -9.0527747E-05 -3.4601213E-05 3 -1.0056232E-03 -6.1582394E-04 -3.2104092E-04 -1.2397316E-04 4 -2.8415150E-03 -1.7552861E-03 -9.2498675E-04 -3.5496323E-04 5 -8.2058246E-03 -5.0887673E-03 -2.6689066E-03 -1.0293196E-03 6 -1.9827265E-02 -1.2492311E-02 -6.6094893E-03 -2.5427775E-03 7 -3.6656625E-02 -2.3324020E-02 -1.2322548E-02 -4.7590991E-03 8 -4.6691161E-02 -2.9096507E-02 -1.5358074E-02 -5.8966420E-03 9 -3.4117061E-02 -1.4110617E-02 -5.8661618E-03 -2.1448676E-03 10 -1.0905136E-02 1.7038085E-02 1.3746592E-02 5.8258079E-03 11 -8.4459088E-04 2.7362402E-02 2.0417545E-02 8.3533712E-03 12 1.6050519E-05 1.0954475E-02 -1.0555330E-03 -1.5431144E-03 13 3.8554224E-05 1.0657722E-03 -1.5885793E-02 -9.0755932E-03 14 6.9843275E-06 -8.5950772E-07 -8.0121936E-03 -2.5555343E-03 15 6.0744476E-06 -1.1565890E-06 -7.9115540E-04 5.5758792E-03 16 1.1172402E-06 -1.4084107E-06 1.4707165E-05 4.5648512E-03 17 8.3193227E-07 -4.0575450E-07 -2.2549450E-06 9.9287049E-04 Large component for kappa = -3 1 2 3 4 1 4.0251652E-05 2.4690446E-05 1.2726087E-05 4.7247546E-06 2 1.2956369E-04 8.0402038E-05 4.2616032E-05 1.5693061E-05 3 7.6867345E-04 4.7400910E-04 2.4547622E-04 9.1058887E-05 4 3.5167347E-03 2.1883329E-03 1.1503621E-03 4.2505387E-04 5 1.6264757E-02 1.0157313E-02 5.3026447E-03 1.9653177E-03 6 6.2030644E-02 3.9363174E-02 2.0753336E-02 7.6847825E-03 7 1.7600820E-01 1.1324626E-01 5.9650614E-02 2.2143450E-02 8 3.4092658E-01 2.1763269E-01 1.1507240E-01 4.2612059E-02 9 3.8070396E-01 1.8584164E-01 8.5442857E-02 3.0764302E-02 10 1.9127626E-01 -1.8214005E-01 -1.5516994E-01 -6.3466953E-02 11 2.7511856E-02 -5.4467442E-01 -4.1235392E-01 -1.6354305E-01 12 1.2520284E-03 -3.4892009E-01 -5.9498155E-02 -7.2075032E-04 13 -5.3126402E-04 -5.6920890E-02 5.7316446E-01 3.1081683E-01 14 1.5990038E-04 -9.5017020E-04 4.9113076E-01 1.9793706E-01 15 -1.0095901E-04 -2.2124959E-04 8.7770062E-02 -3.7378567E-01 16 3.8509164E-05 7.0913916E-05 -1.8442172E-03 -5.8539965E-01 17 -1.0868058E-05 -1.7563893E-05 8.6702698E-04 -2.6018999E-01 Small component for kappa = -3 1 2 3 4 1 -4.1901259E-05 -2.5540426E-05 -1.3036694E-05 -4.8520074E-06 2 -1.1483280E-04 -7.1108797E-05 -3.7885287E-05 -1.3921342E-05 3 -5.1879980E-04 -3.1816015E-04 -1.6416382E-04 -6.0921539E-05 4 -1.7734884E-03 -1.0983684E-03 -5.7711491E-04 -2.1312178E-04 5 -5.9649886E-03 -3.7063843E-03 -1.9317296E-03 -7.1580628E-04 6 -1.6197339E-02 -1.0231495E-02 -5.3883445E-03 -1.9946464E-03 7 -3.2800448E-02 -2.1019096E-02 -1.1059275E-02 -4.1045207E-03 8 -4.5572840E-02 -2.9007875E-02 -1.5328242E-02 -5.6753572E-03 9 -3.6791120E-02 -1.7964433E-02 -8.2721137E-03 -2.9798048E-03 10 -1.3360166E-02 1.2576309E-02 1.0714572E-02 4.3822990E-03 11 -1.3921007E-03 2.7376932E-02 2.0712068E-02 8.2137868E-03 12 -4.5495471E-05 1.2760274E-02 2.1892785E-03 3.4613591E-05 13 1.3709407E-05 1.4905002E-03 -1.4990018E-02 -8.1272084E-03 14 -2.8557415E-06 1.7885545E-05 -9.0763585E-03 -3.6579097E-03 15 1.2084064E-06 2.6168712E-06 -1.0891127E-03 4.6359896E-03 16 -2.9572229E-07 -5.2751239E-07 1.5082012E-05 4.7762412E-03 17 4.9109660E-08 7.3496716E-08 -4.3754763E-06 1.3101421E-03 Large component for kappa = 3 1 2 1 3.6971288E-04 1.8885542E-04 2 1.5731195E-03 7.8117119E-04 3 8.6074349E-03 4.3995927E-03 4 3.7561511E-02 1.8953523E-02 5 1.2440574E-01 6.3910026E-02 6 2.8551029E-01 1.4150050E-01 7 4.0336545E-01 1.7763811E-01 8 2.9992486E-01 -3.8966583E-03 9 8.9232944E-02 -3.6420950E-01 10 4.6636437E-03 -4.9050678E-01 11 4.4591708E-04 -2.5372572E-01 12 -1.7489702E-04 -3.8653605E-02 Small component for kappa = 3 1 2 1 -1.3143789E-04 -6.7752665E-05 2 -5.0392939E-04 -2.4946533E-04 3 -2.0416223E-03 -1.0448363E-03 4 -6.5840710E-03 -3.3217141E-03 5 -1.5684353E-02 -8.0598119E-03 6 -2.5872025E-02 -1.2828598E-02 7 -2.6198678E-02 -1.1549402E-02 8 -1.3994464E-02 1.6931623E-04 9 -2.9456811E-03 1.2063461E-02 10 -1.0361918E-04 1.1341781E-02 11 -5.5001540E-06 3.9827796E-03 12 2.1201564E-06 3.9267871E-04 Large component for kappa = -4 1 2 1 1.8453081E-04 9.4752531E-05 2 1.1217060E-03 5.5200955E-04 3 6.8482444E-03 3.4846486E-03 4 3.3002764E-02 1.6564396E-02 5 1.1568235E-01 5.9121004E-02 6 2.7514284E-01 1.3640243E-01 7 4.0358023E-01 1.7976752E-01 8 3.1237296E-01 1.4298358E-02 9 9.7547266E-02 -3.4627444E-01 10 5.8448432E-03 -4.9573150E-01 11 4.4705605E-04 -2.7083995E-01 12 -1.7471638E-04 -4.6088879E-02 Small component for kappa = -4 1 2 1 -9.1538632E-05 -4.7141699E-05 2 -4.0464212E-04 -1.9861138E-04 3 -1.7432289E-03 -8.8652650E-04 4 -5.9550248E-03 -2.9857400E-03 5 -1.4793015E-02 -7.5548026E-03 6 -2.5110453E-02 -1.2441222E-02 7 -2.6318505E-02 -1.1720908E-02 8 -1.4622593E-02 -6.7988968E-04 9 -3.2381073E-03 1.1478558E-02 10 -1.3558809E-04 1.1468640E-02 11 -6.9380229E-06 4.2535862E-03 12 1.7519554E-06 4.6896195E-04 116. Basis set. ATOMIC WEIGHT = 296.496 WEIGHTED AVERAGE ENERGY (A.U.) -5.220834297651D+04 Family set (25,23,17:8,12:10) -5.220832498275E+04 18.0 mH s 5.185788785E+07 1.374795460E+07 4.639360734E+06 1.717113713E+06 6.856884491E+05 2.839924391E+05 1.203437122E+05 5.123808982E+04 2.190733961E+04 9.461817824E+03 4.158285487E+03 1.875085117E+03 8.567941277E+02 4.106176001E+02 2.045568754E+02 1.050469930E+02 5.455903354E+01 2.853499067E+01 1.509665590E+01 7.760515122E+00 3.889884622E+00 1.772460915E+00 7.796946627E-01 3.026619358E-01 1.136714206E-01 p 4.286509166E+07 1.174128995E+07 3.514010273E+06 1.125921479E+06 3.802406958E+05 1.342129039E+05 4.931597104E+04 1.885764028E+04 7.524948592E+03 3.145146207E+03 1.377384337E+03 6.302133404E+02 2.989950390E+02 1.455689524E+02 7.289830229E+01 3.693822151E+01 1.895781005E+01 9.533728538E+00 4.648537094E+00 2.152146516E+00 9.164534167E-01 2.757459226E-01 8.171440595E-02 d 5.123808982E+04 2.190733961E+04 9.461817824E+03 4.158285487E+03 1.875085117E+03 8.567941277E+02 4.106176001E+02 2.045568754E+02 1.050469930E+02 5.455903354E+01 2.853499067E+01 1.509665590E+01 7.760515122E+00 3.889884622E+00 1.772460915E+00 7.796946627E-01 3.026619358E-01 f 3.145146207E+03 1.377384337E+03 6.302133404E+02 2.989950390E+02 1.455689524E+02 7.289830229E+01 3.693822151E+01 1.895781005E+01 9.533728538E+00 4.648537094E+00 2.152146516E+00 9.164534167E-01 Large component for kappa = -1 1 2 3 4 5 1 2.0306907E-03 9.7063826E-04 4.8411021E-04 2.6202252E-04 1.4344751E-04 2 4.4591385E-03 2.1459174E-03 1.0716200E-03 5.8022377E-04 3.1765380E-04 3 8.0613574E-03 3.9099714E-03 1.9555242E-03 1.0591553E-03 5.8001165E-04 4 1.3311076E-02 6.5331673E-03 3.2743442E-03 1.7746389E-03 9.7174206E-04 5 2.1764256E-02 1.0838189E-02 5.4471729E-03 2.9538859E-03 1.6184454E-03 6 3.5355232E-02 1.7948014E-02 9.0496178E-03 4.9128593E-03 2.6909012E-03 7 5.8452310E-02 3.0378977E-02 1.5386116E-02 8.3592771E-03 4.5839609E-03 8 9.7308739E-02 5.1968694E-02 2.6434670E-02 1.4385815E-02 7.8823076E-03 9 1.5724795E-01 8.6594257E-02 4.4316464E-02 2.4136557E-02 1.3253245E-02 10 2.3003705E-01 1.2941932E-01 6.6359551E-02 3.6202847E-02 1.9827645E-02 11 2.6358985E-01 1.3974337E-01 6.9807534E-02 3.7656067E-02 2.0692741E-02 12 1.7952489E-01 -8.3219858E-04 -2.4718829E-02 -1.7553997E-02 -1.0624973E-02 13 4.3676241E-02 -3.6064884E-01 -3.1485567E-01 -1.9833173E-01 -1.1288632E-01 14 -1.4853164E-05 -5.1255490E-01 -5.4191878E-01 -3.6109641E-01 -2.1312882E-01 15 7.9736870E-04 -1.9039805E-01 1.6637710E-02 6.5693232E-02 5.5664889E-02 16 -5.4215842E-04 -1.0699701E-02 8.1207261E-01 1.0446326E+00 7.3438477E-01 17 3.4565524E-04 4.3029174E-05 4.1580116E-01 4.6533467E-01 3.6181416E-01 18 -2.2848126E-04 -2.3904184E-04 2.1418858E-02 -1.0775532E+00 -1.4771147E+00 19 1.4743331E-04 3.5088676E-04 3.9305477E-03 -5.4762879E-01 -7.1555200E-01 20 -8.2872546E-05 -2.4913786E-04 -2.0744379E-03 -1.4655728E-02 1.3383473E+00 21 4.0529964E-05 1.2684914E-04 8.4326296E-04 -4.8019963E-03 4.9749661E-01 22 -1.7674904E-05 -5.7617915E-05 -3.4975851E-04 1.8681032E-03 1.0810330E-03 23 7.4211458E-06 2.5227656E-05 1.4954472E-04 -6.9649015E-04 2.7696156E-03 24 -2.6061463E-06 -8.9360619E-06 -5.1940444E-05 2.4113597E-04 -9.2739954E-04 25 6.7080285E-07 2.2987545E-06 1.3228747E-05 -6.2702636E-05 2.1950865E-04 6 7 1 7.3674287E-05 3.0334688E-05 2 1.6315457E-04 6.7175960E-05 3 2.9790720E-04 1.2266466E-04 4 4.9916384E-04 2.0551971E-04 5 8.3133694E-04 3.4233019E-04 6 1.3825173E-03 5.6920633E-04 7 2.3548927E-03 9.6981604E-04 8 4.0508759E-03 1.6677270E-03 9 6.8093148E-03 2.8048700E-03 10 1.0194152E-02 4.1957338E-03 11 1.0614801E-02 4.3761050E-03 12 -5.5482308E-03 -2.3113353E-03 13 -5.8839071E-02 -2.4256519E-02 14 -1.1144237E-01 -4.6214800E-02 15 3.0715795E-02 1.3221775E-02 16 4.0947490E-01 1.7092018E-01 17 2.0488811E-01 8.8236626E-02 18 -9.9443982E-01 -4.3953560E-01 19 -5.1990111E-01 -2.2691113E-01 20 1.6813854E+00 8.3529269E-01 21 4.3627074E-01 2.5733138E-01 22 -1.3163383E+00 -1.1936493E+00 23 -3.3413933E-01 -1.8594404E-01 24 2.9265299E-03 1.0109884E+00 25 -1.4189938E-03 3.5823553E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.8612645E-03 -8.8615580E-04 -4.4166631E-04 -2.3899107E-04 -1.3084872E-04 2 -5.9309202E-03 -2.8239567E-03 -1.4073227E-03 -7.6162793E-04 -4.1684234E-04 3 -1.0520279E-02 -5.0177537E-03 -2.5018953E-03 -1.3538645E-03 -7.4136988E-04 4 -1.7693543E-02 -8.4482616E-03 -4.2122594E-03 -2.2801642E-03 -1.2477219E-03 5 -2.7288842E-02 -1.3061604E-02 -6.5181346E-03 -3.5275613E-03 -1.9323008E-03 6 -4.1760952E-02 -2.0027412E-02 -9.9947613E-03 -5.4123931E-03 -2.9611222E-03 7 -6.1963732E-02 -2.9853736E-02 -1.4924204E-02 -8.0797599E-03 -4.4276835E-03 8 -8.9502070E-02 -4.3362441E-02 -2.1700062E-02 -1.1761751E-02 -6.4345678E-03 9 -1.1895666E-01 -5.8305186E-02 -2.9304940E-02 -1.5886068E-02 -8.7132392E-03 10 -1.3640708E-01 -6.7467540E-02 -3.3999374E-02 -1.8472381E-02 -1.0102553E-02 11 -1.1687092E-01 -5.4944673E-02 -2.7298692E-02 -1.4720030E-02 -8.0882529E-03 12 -5.7616864E-02 -3.1795465E-03 3.8163725E-03 2.9671396E-03 1.8562742E-03 13 -9.8378772E-03 6.5024045E-02 5.5103779E-02 3.4495233E-02 1.9593605E-02 14 -1.6873082E-05 6.6915638E-02 6.9029708E-02 4.5814834E-02 2.7009939E-02 15 -7.1625608E-05 1.7778878E-02 -7.4260220E-04 -5.0786848E-03 -4.4409587E-03 16 2.8552494E-05 7.4281920E-04 -5.2680856E-02 -6.7307007E-02 -4.7239566E-02 17 -8.7885736E-06 -1.9635994E-05 -1.9597957E-02 -2.1933156E-02 -1.7087558E-02 18 1.5005309E-06 2.1107985E-05 -7.1887317E-04 3.6385638E-02 4.9771836E-02 19 7.8315165E-07 -1.7163094E-05 -1.0455360E-04 1.3482292E-02 1.7615471E-02 20 -1.1874490E-06 9.2220738E-06 4.0772927E-05 2.6014567E-04 -2.3566065E-02 21 8.7067003E-07 -3.9745547E-06 -1.2527950E-05 5.9268226E-05 -6.2064118E-03 22 -4.7964316E-07 1.5349125E-06 3.8076368E-06 -1.5407279E-05 -8.8832929E-06 23 2.3329666E-07 -5.8713509E-07 -1.1980019E-06 3.7411982E-06 -1.5556689E-05 24 -9.4346547E-08 1.9551899E-07 3.1356225E-07 -7.8178308E-07 3.2586310E-06 25 2.8755127E-08 -5.2226201E-08 -6.6299936E-08 1.1681599E-07 -4.7709322E-07 6 7 1 -6.7200274E-05 -2.7670093E-05 2 -2.1409710E-04 -8.8145982E-05 3 -3.8073805E-04 -1.5677781E-04 4 -6.4089265E-04 -2.6384521E-04 5 -9.9231023E-04 -4.0864078E-04 6 -1.5211185E-03 -6.2617109E-04 7 -2.2737372E-03 -9.3642654E-04 8 -3.3058796E-03 -1.3607753E-03 9 -4.4746400E-03 -1.8431536E-03 10 -5.1924724E-03 -2.1368235E-03 11 -4.1490547E-03 -1.7104914E-03 12 9.7175404E-04 4.0670265E-04 13 1.0207957E-02 4.2073931E-03 14 1.4118573E-02 5.8544933E-03 15 -2.4530733E-03 -1.0598210E-03 16 -2.6327689E-02 -1.0988200E-02 17 -9.6845095E-03 -4.1701899E-03 18 3.3488648E-02 1.4800088E-02 19 1.2807232E-02 5.5911371E-03 20 -2.9589861E-02 -1.4698117E-02 21 -5.4433976E-03 -3.2111062E-03 22 1.1076258E-02 1.0042363E-02 23 1.8648944E-03 1.0378982E-03 24 -1.0166085E-05 -3.5150138E-03 25 3.0202790E-06 -7.6330191E-04 Large component for kappa = 1 1 2 3 4 5 1 5.4832766E-04 2.8946468E-04 1.5728301E-04 8.4901578E-05 4.2002586E-05 2 1.6538084E-03 8.7316018E-04 4.7444505E-04 2.5611495E-04 1.2670699E-04 3 3.4617864E-03 1.8283539E-03 9.9357839E-04 5.3635042E-04 2.6534574E-04 4 6.5054972E-03 3.4378608E-03 1.8684396E-03 1.0087099E-03 4.9904937E-04 5 1.1691092E-02 6.1841206E-03 3.3620540E-03 1.8150490E-03 8.9796811E-04 6 2.0679460E-02 1.0962227E-02 5.9624677E-03 3.2199225E-03 1.5931724E-03 7 3.6728386E-02 1.9550401E-02 1.0647296E-02 5.7502471E-03 2.8451188E-03 8 6.6390834E-02 3.5646243E-02 1.9450695E-02 1.0516542E-02 5.2053023E-03 9 1.2167269E-01 6.6218017E-02 3.6282479E-02 1.9621839E-02 9.7119598E-03 10 2.1472256E-01 1.1900482E-01 6.5438901E-02 3.5487847E-02 1.7581235E-02 11 3.2116373E-01 1.7678804E-01 9.7055292E-02 5.2418618E-02 2.5930625E-02 12 3.2006534E-01 1.3085491E-01 6.0818154E-02 3.1285706E-02 1.5267173E-02 13 1.4405865E-01 -1.9923359E-01 -1.8322636E-01 -1.1446324E-01 -5.8992808E-02 14 1.4521745E-02 -5.5319981E-01 -4.9153241E-01 -3.0329969E-01 -1.5566152E-01 15 1.0062115E-03 -3.2471009E-01 -8.2464103E-02 1.1235086E-03 8.6072643E-03 16 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component for kappa = 1 1 2 3 4 5 1 -2.4317405E-04 -1.2844476E-04 -6.9809093E-05 -3.7679209E-05 -1.8639883E-05 2 -7.9253572E-04 -4.1909043E-04 -2.2778691E-04 -1.2299633E-04 -6.0855037E-05 3 -1.7251507E-03 -9.1336768E-04 -4.9672512E-04 -2.6814354E-04 -1.3265527E-04 4 -3.3067549E-03 -1.7552511E-03 -9.5489805E-04 -5.1580160E-04 -2.5523294E-04 5 -6.0007853E-03 -3.1949524E-03 -1.7401994E-03 -9.3968671E-04 -4.6491402E-04 6 -1.0603357E-02 -5.6767596E-03 -3.0947360E-03 -1.6729811E-03 -8.2803360E-04 7 -1.8439732E-02 -9.9369531E-03 -5.4297609E-03 -2.9341437E-03 -1.4519537E-03 8 -3.1348726E-02 -1.7077133E-02 -9.3494763E-03 -5.0618608E-03 -2.5064654E-03 9 -5.0656215E-02 -2.7961929E-02 -1.5376591E-02 -8.3216791E-03 -4.1195762E-03 10 -7.2821007E-02 -4.0970484E-02 -2.2605902E-02 -1.2274763E-02 -6.0834084E-03 11 -8.2550145E-02 -4.6333084E-02 -2.5567624E-02 -1.3826386E-02 -6.8420087E-03 12 -5.8633724E-02 -2.4909897E-02 -1.1785085E-02 -6.1064076E-03 -2.9865824E-03 13 -1.6544742E-02 2.7729409E-02 2.5080892E-02 1.5623598E-02 8.0466132E-03 14 9.8893710E-04 5.4348671E-02 4.8071724E-02 2.9643810E-02 1.5211900E-02 15 1.3490873E-03 2.2687772E-02 6.0302746E-03 1.7995558E-04 -4.5319093E-04 16 8.8218360E-04 1.6457090E-03 -3.4957475E-02 -3.6288136E-02 -2.1645763E-02 17 4.9316619E-04 4.5313771E-05 -1.5833145E-02 -9.8496550E-03 -4.1878617E-03 18 3.2241093E-04 -5.6203657E-05 -6.7862353E-04 2.2227702E-02 2.1031263E-02 19 1.9827101E-04 -4.3105940E-06 -2.6612241E-05 7.6956682E-03 3.4638583E-03 20 1.1268844E-04 -1.1770504E-05 4.0240962E-05 1.3745225E-04 -1.0851997E-02 21 8.1848217E-05 -5.2661403E-06 1.0821718E-05 2.0420951E-05 -2.9087803E-03 22 3.8437505E-05 -3.0010215E-06 7.7933486E-06 -3.7913150E-06 -2.2575035E-05 23 1.9787323E-05 -1.4491849E-06 3.5663048E-06 5.9249568E-07 -2.5215482E-06 6 1 -6.7464072E-06 2 -2.2038666E-05 3 -4.8009621E-05 4 -9.2449218E-05 5 -1.6822505E-04 6 -3.0001845E-04 7 -5.2523224E-04 8 -9.0859130E-04 9 -1.4895235E-03 10 -2.2077103E-03 11 -2.4678433E-03 12 -1.0975840E-03 13 2.9727737E-03 14 5.4804809E-03 15 -9.0161377E-05 16 -8.3221703E-03 17 -1.1613664E-03 18 8.2659580E-03 19 1.5909302E-03 20 -7.1290357E-03 21 -7.7677311E-05 22 3.6601473E-03 23 6.2768856E-04 Large component for kappa = -2 1 2 3 4 5 1 9.5516799E-07 5.5058427E-07 3.0848354E-07 1.6642056E-07 7.6263903E-08 2 4.0142613E-06 2.3111659E-06 1.2940665E-06 6.9661077E-07 3.2135887E-07 3 1.6067699E-05 9.2795467E-06 5.2015980E-06 2.8054907E-06 1.2873107E-06 4 6.0016034E-05 3.4689061E-05 1.9444748E-05 1.0474398E-05 4.8268825E-06 5 2.1964481E-04 1.2749765E-04 7.1564330E-05 3.8605167E-05 1.7729205E-05 6 7.9514644E-04 4.6312988E-04 2.6015007E-04 1.4024476E-04 6.4606296E-05 7 2.8550259E-03 1.6739819E-03 9.4214546E-04 5.0858822E-04 2.3370245E-04 8 1.0046202E-02 5.9336891E-03 3.3458111E-03 1.8058766E-03 8.3194627E-04 9 3.3395436E-02 1.9994862E-02 1.1318579E-02 6.1201899E-03 2.8140453E-03 10 9.8758418E-02 6.0406956E-02 3.4395484E-02 1.8618794E-02 8.5843533E-03 11 2.3478930E-01 1.4886074E-01 8.5675912E-02 4.6562416E-02 2.1431176E-02 12 3.8039574E-01 2.4656419E-01 1.4255560E-01 7.7484023E-02 3.5818004E-02 13 3.1777170E-01 1.1811330E-01 4.6929839E-02 2.1742769E-02 9.2533658E-03 14 8.7395490E-02 -3.9873094E-01 -3.7687373E-01 -2.3525280E-01 -1.1179161E-01 15 2.6642578E-03 -5.6864825E-01 -5.2279694E-01 -3.2280435E-01 -1.5599185E-01 16 2.1059096E-04 -1.6507630E-01 3.5220702E-01 3.7237423E-01 2.0711975E-01 17 -1.4127007E-04 -6.5200543E-03 7.5751549E-01 8.2562274E-01 4.4946367E-01 18 3.8288250E-05 7.1347824E-04 1.7361729E-01 -4.6366192E-01 -3.9158067E-01 19 3.3955196E-06 -2.8146927E-04 3.6856574E-03 -8.1324515E-01 -7.3315749E-01 20 -1.9359700E-06 1.9026252E-04 -2.1935523E-04 -1.1522042E-01 4.9933104E-01 21 1.9972951E-07 -8.1047578E-05 7.4999673E-05 -1.5796225E-03 7.8061567E-01 22 -2.6411519E-07 2.1443701E-05 -4.3513109E-05 4.9464884E-04 8.8138517E-02 23 9.5865348E-08 -6.1896695E-06 1.5982688E-05 -1.0391280E-04 -7.0133128E-03 6 1 2.2937056E-08 2 9.6675992E-08 3 3.8719159E-07 4 1.4520523E-06 5 5.3327643E-06 6 1.9435434E-05 7 7.0298925E-05 8 2.5028393E-04 9 8.4655200E-04 10 2.5828804E-03 11 6.4485623E-03 12 1.0779853E-02 13 2.7544367E-03 14 -3.3840301E-02 15 -4.7255613E-02 16 6.4160694E-02 17 1.3941061E-01 18 -1.3008445E-01 19 -2.4817093E-01 20 2.2330894E-01 21 3.7432421E-01 22 -3.9754303E-01 23 -7.7742908E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2990879E-06 -7.5164458E-07 -4.2183708E-07 -2.2862541E-07 -1.0332545E-07 2 -6.4731509E-06 -3.7101426E-06 -2.0739984E-06 -1.1130119E-06 -5.1789282E-07 3 -2.4618764E-05 -1.4204022E-05 -7.9619617E-06 -4.3017506E-06 -1.9623421E-06 4 -8.7113068E-05 -5.0049795E-05 -2.8004702E-05 -1.5060438E-05 -6.9654292E-06 5 -2.8989109E-04 -1.6716129E-04 -9.3668401E-05 -5.0538806E-05 -2.3152770E-05 6 -9.1630009E-04 -5.2780789E-04 -2.9557870E-04 -1.5913462E-04 -7.3390707E-05 7 -2.7257991E-03 -1.5762190E-03 -8.8385458E-04 -4.7671555E-04 -2.1882257E-04 8 -7.5365574E-03 -4.3750448E-03 -2.4555683E-03 -1.3233961E-03 -6.0970579E-04 9 -1.8768574E-02 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-1.3826934E-07 1.7163398E-07 -2.1568118E-06 -3.7764748E-04 23 -5.2980139E-09 2.8333513E-08 -3.2774684E-08 2.5358857E-07 1.6361823E-05 6 1 -3.1059605E-08 2 -1.5584950E-07 3 -5.9008914E-07 4 -2.0956371E-06 5 -6.9633268E-06 6 -2.2078282E-05 7 -6.5817694E-05 8 -1.8341618E-04 9 -4.6350490E-04 10 -1.0232032E-03 11 -1.8154657E-03 12 -2.1498050E-03 13 -4.2140608E-04 14 3.2810880E-03 15 3.2922357E-03 16 -3.1611534E-03 17 -4.9516114E-03 18 3.2715849E-03 19 4.3656745E-03 20 -2.6721554E-03 21 -2.9236447E-03 22 1.7031394E-03 23 1.8131424E-03 Large component for kappa = 2 1 2 3 4 1 3.8813729E-04 2.3708663E-04 1.2459181E-04 4.9313240E-05 2 5.1513133E-04 3.1615093E-04 1.6721973E-04 6.5982844E-05 3 2.3953437E-03 1.4689775E-03 7.7183446E-04 3.0582459E-04 4 7.0348018E-03 4.3469914E-03 2.3006437E-03 9.0896687E-04 5 2.5008579E-02 1.5535816E-02 8.1964716E-03 3.2493179E-03 6 7.8524861E-02 4.9541259E-02 2.6356136E-02 1.0431903E-02 7 1.9814981E-01 1.2625944E-01 6.7073433E-02 2.6635080E-02 8 3.5093188E-01 2.1912881E-01 1.1635076E-01 4.5966018E-02 9 3.6210049E-01 1.5548361E-01 6.6619453E-02 2.5151427E-02 10 1.6763288E-01 -2.2935980E-01 -1.8885922E-01 -8.2582391E-02 11 2.1673662E-02 -5.4297089E-01 -4.1050131E-01 -1.7352475E-01 12 8.9331771E-04 -3.1481819E-01 3.0953516E-03 3.1702380E-02 13 -4.6018310E-04 -4.6473200E-02 6.0042580E-01 3.5563887E-01 14 1.4160375E-04 -2.6985153E-04 4.4958429E-01 1.5922327E-01 15 -8.6957331E-05 -2.2836050E-04 6.9699628E-02 -4.4877437E-01 16 3.3172033E-05 7.3820056E-05 -1.8075805E-03 -5.6656292E-01 17 -9.4876221E-06 -2.2902811E-05 5.4498150E-04 -1.9298440E-01 Small component for kappa = 2 1 2 3 4 1 -1.4131239E-04 -8.6445198E-05 -4.5234675E-05 -1.7959730E-05 2 -2.7568319E-04 -1.6984048E-04 -9.0378346E-05 -3.5556129E-05 3 -9.9385921E-04 -6.1070966E-04 -3.2015251E-04 -1.2710058E-04 4 -2.7933397E-03 -1.7298480E-03 -9.1722370E-04 -3.6214693E-04 5 -8.0640522E-03 -5.0156670E-03 -2.6456267E-03 -1.0492367E-03 6 -1.9530451E-02 -1.2332558E-02 -6.5639702E-03 -2.5978444E-03 7 -3.6389737E-02 -2.3219524E-02 -1.2338155E-02 -4.9002671E-03 8 -4.7052110E-02 -2.9459157E-02 -1.5655705E-02 -6.1860127E-03 9 -3.5253539E-02 -1.5266682E-02 -6.5760142E-03 -2.4868058E-03 10 -1.1732882E-02 1.6199823E-02 1.3331620E-02 5.8294462E-03 11 -9.9754456E-04 2.7928696E-02 2.1117223E-02 8.9274477E-03 12 1.9347870E-05 1.1783734E-02 -9.4840637E-05 -1.1748736E-03 13 3.9529312E-05 1.2360132E-03 -1.6130932E-02 -9.5545159E-03 14 7.9451130E-06 -2.9125187E-06 -8.5553434E-03 -3.0318593E-03 15 6.4642182E-06 -1.3918977E-07 -8.9294445E-04 5.7663961E-03 16 1.2329040E-06 -1.8104803E-06 1.6353445E-05 4.8290492E-03 17 9.4315261E-07 -4.1503093E-07 -2.3685831E-06 1.0247284E-03 Large component for kappa = -3 1 2 3 4 1 3.9399421E-05 2.4269800E-05 1.2582533E-05 4.8239610E-06 2 1.2460166E-04 7.7476491E-05 4.1356713E-05 1.5760346E-05 3 7.3753445E-04 4.5657474E-04 2.3784445E-04 9.1136815E-05 4 3.3573443E-03 2.0947808E-03 1.1083899E-03 4.2350471E-04 5 1.5532906E-02 9.7320218E-03 5.1116656E-03 1.9577745E-03 6 5.9446623E-02 3.7815802E-02 2.0063057E-02 7.6808000E-03 7 1.7011891E-01 1.0978340E-01 5.8182774E-02 2.2321459E-02 8 3.3468540E-01 2.1458318E-01 1.1424186E-01 4.3749306E-02 9 3.8334571E-01 1.9325603E-01 9.0823668E-02 3.3884257E-02 10 2.0034712E-01 -1.6286268E-01 -1.4349546E-01 -6.0965226E-02 11 3.1159567E-02 -5.3879068E-01 -4.1285348E-01 -1.6993754E-01 12 1.2572378E-03 -3.6430403E-01 -8.6710197E-02 -1.2853789E-02 13 -4.5813354E-04 -6.3896177E-02 5.6096876E-01 3.1718693E-01 14 1.2536146E-04 -9.4777620E-04 5.0722074E-01 2.2073045E-01 15 -8.9967481E-05 -3.3919445E-04 9.5354495E-02 -3.7179109E-01 16 3.4544299E-05 1.1706275E-04 -1.8054360E-03 -5.9441416E-01 17 -9.7809262E-06 -3.1027816E-05 8.7722521E-04 -2.5337244E-01 Small component for kappa = -3 1 2 3 4 1 -4.1191836E-05 -2.5230355E-05 -1.2947094E-05 -4.9726303E-06 2 -1.1151943E-04 -6.9159281E-05 -3.7125624E-05 -1.4124023E-05 3 -5.0426578E-04 -3.1048320E-04 -1.6111652E-04 -6.1750910E-05 4 -1.7207832E-03 -1.0684477E-03 -5.6509043E-04 -2.1580451E-04 5 -5.8041515E-03 -3.6179797E-03 -1.8970639E-03 -7.2639952E-04 6 -1.5842375E-02 -1.0030655E-02 -5.3156903E-03 -2.0343863E-03 7 -3.2395950E-02 -2.0819575E-02 -1.1021322E-02 -4.2272695E-03 8 -4.5752606E-02 -2.9246319E-02 -1.5560151E-02 -5.9579202E-03 9 -3.7909729E-02 -1.9110895E-02 -8.9931033E-03 -3.3564670E-03 10 -1.4336794E-02 1.1507733E-02 1.0142765E-02 4.3092490E-03 11 -1.6161668E-03 2.7757777E-02 2.1254553E-02 8.7477866E-03 12 -4.7005035E-05 1.3678693E-02 3.2685087E-03 4.9097124E-04 13 1.2163707E-05 1.7200631E-03 -1.5080370E-02 -8.5250894E-03 14 -2.3036541E-06 1.8392384E-05 -9.6587250E-03 -4.2030941E-03 15 1.1187124E-06 4.2240795E-06 -1.2259419E-03 4.7775968E-03 16 -2.7841191E-07 -9.4269011E-07 1.5426464E-05 5.0668580E-03 17 4.7056115E-08 1.4859361E-07 -4.6690476E-06 1.3456404E-03 Large component for kappa = 3 1 2 1 3.5671883E-04 1.8468987E-04 2 1.5205713E-03 7.6526862E-04 3 8.3254392E-03 4.3130751E-03 4 3.6607274E-02 1.8722713E-02 5 1.2216877E-01 6.3614216E-02 6 2.8302267E-01 1.4231905E-01 7 4.0376536E-01 1.8077827E-01 8 3.0293626E-01 -9.6176603E-04 9 9.0845469E-02 -3.6650050E-01 10 4.8036235E-03 -4.9294622E-01 11 4.5273005E-04 -2.4891549E-01 12 -1.7902836E-04 -3.5760172E-02 Small component for kappa = 3 1 2 1 -1.2770651E-04 -6.6746170E-05 2 -4.9379189E-04 -2.4771835E-04 3 -2.0063618E-03 -1.0407437E-03 4 -6.5291242E-03 -3.3386842E-03 5 -1.5677693E-02 -8.1659787E-03 6 -2.6108976E-02 -1.3135545E-02 7 -2.6698642E-02 -1.1966281E-02 8 -1.4391816E-02 3.2232069E-05 9 -3.0550303E-03 1.2366728E-02 10 -1.0880977E-04 1.1625636E-02 11 -5.6778504E-06 3.9952370E-03 12 2.2491821E-06 3.7406341E-04 Large component for kappa = -4 1 2 1 1.7453971E-04 9.0914832E-05 2 1.0723932E-03 5.3504864E-04 3 6.5773259E-03 3.3936874E-03 4 3.2029946E-02 1.6301751E-02 5 1.1334229E-01 5.8737597E-02 6 2.7239611E-01 1.3707901E-01 7 4.0376280E-01 1.8292920E-01 8 3.1556968E-01 1.7682047E-02 9 9.9408323E-02 -3.4824056E-01 10 6.0327131E-03 -4.9856075E-01 11 4.5149485E-04 -2.6629264E-01 12 -1.7853394E-04 -4.2785743E-02 Small component for kappa = -4 1 2 1 -8.8001714E-05 -4.5982193E-05 2 -3.9396024E-04 -1.9602626E-04 3 -1.7054247E-03 -8.7943858E-04 4 -5.8874333E-03 -2.9931672E-03 5 -1.4760404E-02 -7.6436771E-03 6 -2.5314223E-02 -1.2731189E-02 7 -2.6809711E-02 -1.2143999E-02 8 -1.5041944E-02 -8.5394491E-04 9 -3.3620034E-03 1.1760273E-02 10 -1.4274315E-04 1.1764509E-02 11 -7.1642904E-06 4.2764557E-03 12 1.8438356E-06 4.4837662E-04 117. Basis set. ATOMIC WEIGHT = 299.052 WEIGHTED AVERAGE ENERGY (A.U.) -5.349403197742D+04 Family set (25,23,17:8,12:10) -5.349401472542E+04 17.2 mH s 5.174490646E+07 1.373063958E+07 4.643304931E+06 1.725294026E+06 6.936972710E+05 2.897531512E+05 1.237994197E+05 5.301651861E+04 2.274599557E+04 9.842175053E+03 4.329434129E+03 1.952870599E+03 8.923917921E+02 4.277026375E+02 2.130932666E+02 1.094672439E+02 5.693731663E+01 2.981028095E+01 1.581026725E+01 8.146547615E+00 4.101828755E+00 1.887041981E+00 8.422229014E-01 3.314183962E-01 1.248785859E-01 p 4.348694638E+07 1.202710196E+07 3.624094064E+06 1.167340480E+06 3.958179109E+05 1.401149902E+05 5.157535571E+04 1.973282191E+04 7.869062235E+03 3.283543128E+03 1.434874947E+03 6.550283430E+02 3.101550689E+02 1.507538735E+02 7.541822991E+01 3.819175891E+01 1.959781668E+01 9.862971893E+00 4.818438652E+00 2.240553431E+00 9.672687790E-01 3.023763017E-01 9.133018380E-02 d 5.301651861E+04 2.274599557E+04 9.842175053E+03 4.329434129E+03 1.952870599E+03 8.923917921E+02 4.277026375E+02 2.130932666E+02 1.094672439E+02 5.693731663E+01 2.981028095E+01 1.581026725E+01 8.146547615E+00 4.101828755E+00 1.887041981E+00 8.422229014E-01 3.314183962E-01 f 3.283543128E+03 1.434874947E+03 6.550283430E+02 3.101550689E+02 1.507538735E+02 7.541822991E+01 3.819175891E+01 1.959781668E+01 9.862971893E+00 4.818438652E+00 2.240553431E+00 9.672687790E-01 Large component for kappa = -1 1 2 3 4 5 1 2.1568395E-03 1.0374931E-03 5.1768052E-04 2.8050473E-04 1.5404031E-04 2 4.7191250E-03 2.2857001E-03 1.1419524E-03 6.1899766E-04 3.3993111E-04 3 8.4758394E-03 4.1378809E-03 2.0705101E-03 1.1226997E-03 6.1671021E-04 4 1.3857565E-02 6.8465090E-03 3.4331450E-03 1.8628165E-03 1.0231936E-03 5 2.2388663E-02 1.1222643E-02 5.6433029E-03 3.0637224E-03 1.6838182E-03 6 3.5926562E-02 1.8356409E-02 9.2602221E-03 5.0328987E-03 2.7652197E-03 7 5.8833004E-02 3.0765915E-02 1.5589270E-02 8.4791642E-03 4.6640485E-03 8 9.7202906E-02 5.2207367E-02 2.6565554E-02 1.4472842E-02 7.9546770E-03 9 1.5605311E-01 8.6324436E-02 4.4181676E-02 2.4087758E-02 1.3266535E-02 10 2.2732046E-01 1.2808432E-01 6.5625895E-02 3.5830288E-02 1.9683666E-02 11 2.6094032E-01 1.3753348E-01 6.8452683E-02 3.6920457E-02 2.0340026E-02 12 1.8030074E-01 -8.1966595E-04 -2.4904182E-02 -1.7714841E-02 -1.0741503E-02 13 4.5574930E-02 -3.5519522E-01 -3.1013879E-01 -1.9553572E-01 -1.1167816E-01 14 4.6342106E-05 -5.1106707E-01 -5.3758815E-01 -3.5805398E-01 -2.1181067E-01 15 9.1262567E-04 -1.9502776E-01 4.0032435E-03 5.5116609E-02 4.8851319E-02 16 -6.4237526E-04 -1.1333988E-02 8.0416169E-01 1.0308472E+00 7.2698711E-01 17 4.2614462E-04 -1.3953863E-04 4.2679542E-01 4.9241182E-01 3.8449753E-01 18 -2.8952329E-04 -1.0321396E-04 2.3593582E-02 -1.0619272E+00 -1.4550203E+00 19 1.8919383E-04 2.6127338E-04 4.0958802E-03 -5.6845441E-01 -7.6694857E-01 20 -1.0771295E-04 -1.9855079E-04 -2.2091039E-03 -1.6815739E-02 1.3315297E+00 21 5.3685962E-05 1.0279250E-04 9.2980015E-04 -5.1249609E-03 5.2106157E-01 22 -2.3847241E-05 -4.7828036E-05 -3.9536694E-04 2.0730527E-03 1.7453121E-03 23 1.0082452E-05 2.1314312E-05 1.7025067E-04 -7.9122016E-04 3.0035748E-03 24 -3.5047903E-06 -7.4923376E-06 -5.8767350E-05 2.7034057E-04 -1.0239175E-03 25 8.8509968E-07 1.8849028E-06 1.4661016E-05 -6.9287212E-05 2.3874226E-04 6 7 1 7.9795644E-05 3.3626740E-05 2 1.7609884E-04 7.4208239E-05 3 3.1948417E-04 1.3463909E-04 4 5.3011436E-04 2.2338784E-04 5 8.7237112E-04 3.6766830E-04 6 1.4329126E-03 6.0380240E-04 7 2.4167120E-03 1.0186740E-03 8 4.1231438E-03 1.7373025E-03 9 6.8750701E-03 2.8985873E-03 10 1.0206224E-02 4.2990567E-03 11 1.0524276E-02 4.4413440E-03 12 -5.6647864E-03 -2.4173335E-03 13 -5.8702413E-02 -2.4765653E-02 14 -1.1175328E-01 -4.7452442E-02 15 2.7435372E-02 1.2185706E-02 16 4.0873848E-01 1.7461429E-01 17 2.2070027E-01 9.7468842E-02 18 -9.8951657E-01 -4.4885432E-01 19 -5.6594802E-01 -2.5355458E-01 20 1.6896893E+00 8.6174032E-01 21 4.9163295E-01 3.0105127E-01 22 -1.3319093E+00 -1.2537874E+00 23 -3.4899750E-01 -1.9958789E-01 24 2.6894801E-03 1.0406542E+00 25 -1.2959237E-03 3.4953508E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.9651676E-03 -9.4154088E-04 -4.6946975E-04 -2.5431896E-04 -1.3966957E-04 2 -6.2462352E-03 -2.9929007E-03 -1.4921569E-03 -8.0843450E-04 -4.4383305E-04 3 -1.1011262E-02 -5.2852531E-03 -2.6364070E-03 -1.4282470E-03 -7.8450622E-04 4 -1.8372272E-02 -8.8278669E-03 -4.4034380E-03 -2.3862989E-03 -1.3098592E-03 5 -2.8020031E-02 -1.3495813E-02 -6.7376960E-03 -3.6504434E-03 -2.0057630E-03 6 -4.2488779E-02 -2.0500779E-02 -1.0235017E-02 -5.5486222E-03 -3.0450724E-03 7 -6.2627442E-02 -3.0347361E-02 -1.5176115E-02 -8.2250785E-03 -4.5211423E-03 8 -9.0169894E-02 -4.3903295E-02 -2.1974776E-02 -1.1923130E-02 -6.5430784E-03 9 -1.1957675E-01 -5.8804991E-02 -2.9551959E-02 -1.6035470E-02 -8.8216210E-03 10 -1.3713152E-01 -6.7811162E-02 -3.4140179E-02 -1.8562460E-02 -1.0182769E-02 11 -1.1812330E-01 -5.5111015E-02 -2.7290392E-02 -1.4716063E-02 -8.1070424E-03 12 -5.9239808E-02 -3.3007063E-03 3.8962599E-03 3.0387991E-03 1.9038326E-03 13 -1.0527384E-02 6.5264213E-02 5.5276581E-02 3.4629371E-02 1.9736643E-02 14 -2.8033901E-05 6.8107711E-02 6.9847782E-02 4.6330948E-02 2.7374939E-02 15 -8.6396480E-05 1.8604431E-02 4.2554180E-04 -4.1951585E-03 -3.8946865E-03 16 3.7288101E-05 8.0227698E-04 -5.3243358E-02 -6.7773694E-02 -4.7714260E-02 17 -1.3567574E-05 -1.0639879E-05 -2.0554210E-02 -2.3701554E-02 -1.8539992E-02 18 3.9432115E-06 1.6498838E-05 -8.1032712E-04 3.6646472E-02 5.0101644E-02 19 -3.1814337E-07 -1.5144447E-05 -1.1160217E-04 1.4322945E-02 1.9320225E-02 20 -7.9604095E-07 8.4933485E-06 4.4484528E-05 3.0570625E-04 -2.4021419E-02 21 7.7484916E-07 -3.7862145E-06 -1.4131988E-05 6.4983575E-05 -6.6753964E-03 22 -4.7826410E-07 1.5193752E-06 4.4044625E-06 -1.7665400E-05 -1.4900845E-05 23 2.4543164E-07 -5.9728388E-07 -1.3989265E-06 4.4315533E-06 -1.7543159E-05 24 -1.0112538E-07 2.0029948E-07 3.6283208E-07 -9.2261125E-07 3.7667008E-06 25 3.0805025E-08 -5.3189733E-08 -7.4699499E-08 1.3691738E-07 -5.4434712E-07 6 7 1 -7.2348222E-05 -3.0489548E-05 2 -2.2991935E-04 -9.6882695E-05 3 -4.0636365E-04 -1.7126124E-04 4 -6.7858685E-04 -2.8591965E-04 5 -1.0389228E-03 -4.3789467E-04 6 -1.5776605E-03 -6.6467795E-04 7 -2.3417812E-03 -9.8713733E-04 8 -3.3904059E-03 -1.4282824E-03 9 -4.5694667E-03 -1.9265143E-03 10 -5.2781511E-03 -2.2229097E-03 11 -4.1947947E-03 -1.7702287E-03 12 1.0071965E-03 4.3198562E-04 13 1.0369299E-02 4.3736677E-03 14 1.4438344E-02 6.1302966E-03 15 -2.1929406E-03 -9.7930233E-04 16 -2.6813961E-02 -1.1453500E-02 17 -1.0649393E-02 -4.7024629E-03 18 3.4051961E-02 1.5444449E-02 19 1.4264936E-02 6.3924430E-03 20 -3.0465052E-02 -1.5535120E-02 21 -6.2988765E-03 -3.8574267E-03 22 1.1563896E-02 1.0883844E-02 23 2.0244392E-03 1.1578883E-03 24 -9.7727970E-06 -3.7861502E-03 25 2.8900626E-06 -7.8061629E-04 Large component for kappa = 1 1 2 3 4 5 1 5.7692253E-04 3.0453208E-04 1.6565068E-04 8.9734178E-05 4.4889424E-05 2 1.7439750E-03 9.2067595E-04 5.0080898E-04 2.7130110E-04 1.3571941E-04 3 3.6377711E-03 1.9211188E-03 1.0451285E-03 5.6617024E-04 2.8322839E-04 4 6.8017285E-03 3.5940358E-03 1.9554471E-03 1.0594085E-03 5.2998644E-04 5 1.2150854E-02 6.4264773E-03 3.4975934E-03 1.8948872E-03 9.4794584E-04 6 2.1349153E-02 1.1314890E-02 6.1608346E-03 3.3387598E-03 1.6704109E-03 7 3.7631563E-02 2.0023833E-02 1.0916267E-02 5.9162499E-03 2.9599995E-03 8 6.7448842E-02 3.6190023E-02 1.9766138E-02 1.0724322E-02 5.3672547E-03 9 1.2253306E-01 6.6606917E-02 3.6524954E-02 1.9821455E-02 9.9207254E-03 10 2.1467212E-01 1.1872042E-01 6.5317271E-02 3.5540856E-02 1.7802047E-02 11 3.1990359E-01 1.7535027E-01 9.6247689E-02 5.2146619E-02 2.6086171E-02 12 3.1926794E-01 1.2929127E-01 5.9828505E-02 3.0809994E-02 1.5175456E-02 13 1.4468187E-01 -1.9843260E-01 -1.8273002E-01 -1.1459190E-01 -5.9707762E-02 14 1.4779944E-02 -5.5172193E-01 -4.9002620E-01 -3.0344660E-01 -1.5763681E-01 15 1.0129920E-03 -3.2555167E-01 -8.3044182E-02 1.1189185E-03 9.1439850E-03 16 -7.5872156E-04 -3.4446329E-02 7.0789336E-01 7.3901408E-01 4.4615082E-01 17 4.5819836E-04 -2.2765546E-03 4.4732599E-01 2.7470420E-01 1.1715420E-01 18 -2.7323509E-04 1.2592474E-03 2.8876262E-02 -8.8643686E-01 -8.5663163E-01 19 1.4990090E-04 -5.8672080E-04 3.7022638E-03 -4.3341280E-01 -1.8345965E-01 20 -6.6890740E-05 2.7597835E-04 -1.6978491E-03 -1.0612426E-02 9.1797294E-01 21 2.3645146E-05 -1.0313316E-04 6.0724681E-04 -2.6777326E-03 3.5928772E-01 22 -6.7245455E-06 2.8937286E-05 -1.6955427E-04 9.4632236E-04 5.1683593E-03 23 1.9518793E-06 -8.2476674E-06 5.0787887E-05 -2.4404795E-04 1.4283716E-03 6 1 1.7020422E-05 2 5.1462253E-05 3 1.0738864E-04 4 2.0096796E-04 5 3.5940360E-04 6 6.3348961E-04 7 1.1220550E-03 8 2.0363415E-03 9 3.7586899E-03 10 6.7625337E-03 11 9.8579120E-03 12 5.8332601E-03 13 -2.3102870E-02 14 -5.9514571E-02 15 2.4182383E-03 16 1.7992583E-01 17 3.3546837E-02 18 -3.5499226E-01 19 -8.7827471E-02 20 6.4592609E-01 21 -1.5699299E-02 22 -8.7447593E-01 23 -2.3960768E-01 Small component for kappa = 1 1 2 3 4 5 1 -2.5715258E-04 -1.3581573E-04 -7.3895776E-05 -4.0025910E-05 -2.0022335E-05 2 -8.3996291E-04 -4.4412963E-04 -2.4166036E-04 -1.3094781E-04 -6.5512074E-05 3 -1.8231035E-03 -9.6514397E-04 -5.2545642E-04 -2.8465669E-04 -1.4240093E-04 4 -3.4770953E-03 -1.8454916E-03 -1.0050896E-03 -5.4482745E-04 -2.7260157E-04 5 -6.2710356E-03 -3.3384769E-03 -1.8203502E-03 -9.8644736E-04 -4.9351845E-04 6 -1.1003487E-02 -5.8901238E-03 -3.2145334E-03 -1.7438632E-03 -8.7272854E-04 7 -1.8993946E-02 -1.0233553E-02 -5.5977904E-03 -3.0356486E-03 -1.5190451E-03 8 -3.2060043E-02 -1.7458697E-02 -9.5682407E-03 -5.1984871E-03 -2.6027336E-03 9 -5.1493188E-02 -2.8404058E-02 -1.5634289E-02 -8.4907992E-03 -4.2505789E-03 10 -7.3725001E-02 -4.1414473E-02 -2.2866378E-02 -1.2458541E-02 -6.2426833E-03 11 -8.3466496E-02 -4.6682519E-02 -2.5760853E-02 -1.3975720E-02 -6.9939772E-03 12 -5.9415950E-02 -2.5030008E-02 -1.1798183E-02 -6.1220131E-03 -3.0225173E-03 13 -1.6845358E-02 2.8105466E-02 2.5445409E-02 1.5910645E-02 8.2841431E-03 14 1.0409810E-03 5.5145582E-02 4.8754202E-02 3.0171383E-02 1.5671483E-02 15 1.4055199E-03 2.3133345E-02 6.1808437E-03 1.9145577E-04 -4.9222946E-04 16 9.1777258E-04 1.6811872E-03 -3.5528034E-02 -3.7088809E-02 -2.2390384E-02 17 5.1212405E-04 4.3812475E-05 -1.6095662E-02 -9.9294066E-03 -4.2539708E-03 18 3.3514857E-04 -5.9659326E-05 -6.8143860E-04 2.2713881E-02 2.1936759E-02 19 2.0546405E-04 -5.0587155E-06 -2.7705678E-05 7.7680634E-03 3.2949004E-03 20 1.1687053E-04 -1.2808438E-05 4.2278665E-05 1.2946966E-04 -1.1207175E-02 21 8.4436995E-05 -5.7008736E-06 1.0848705E-05 2.1633092E-05 -2.8803215E-03 22 4.0129656E-05 -3.3087577E-06 8.2018046E-06 -4.2576229E-06 -2.1794890E-05 23 2.1935787E-05 -1.6927504E-06 3.9501120E-06 6.1921707E-07 -2.7479507E-06 6 1 -7.5897302E-06 2 -2.4847706E-05 3 -5.3976086E-05 4 -1.0341146E-04 5 -1.8702926E-04 6 -3.3117008E-04 7 -5.7552015E-04 8 -9.8811610E-04 9 -1.6096719E-03 10 -2.3726561E-03 11 -2.6421261E-03 12 -1.1630120E-03 13 3.2059164E-03 14 5.9163589E-03 15 -1.1105450E-04 16 -9.0301920E-03 17 -1.2224907E-03 18 9.0899652E-03 19 1.5775531E-03 20 -7.8860076E-03 21 1.2645078E-04 22 3.9234976E-03 23 5.9094164E-04 Large component for kappa = -2 1 2 3 4 5 1 9.8225393E-07 5.6766432E-07 3.1872741E-07 1.7268177E-07 8.0241277E-08 2 4.0891679E-06 2.3598745E-06 1.3243808E-06 7.1578706E-07 3.3474106E-07 3 1.6220314E-05 9.3914425E-06 5.2756510E-06 2.8574561E-06 1.3294440E-06 4 6.0050550E-05 3.4791744E-05 1.9546502E-05 1.0571920E-05 4.9389452E-06 5 2.1799196E-04 1.2685139E-04 7.1355855E-05 3.8654190E-05 1.7998916E-05 6 7.8325669E-04 4.5728549E-04 2.5744495E-04 1.3935270E-04 6.5081032E-05 7 2.7941790E-03 1.6422915E-03 9.2632061E-04 5.0213760E-04 2.3394932E-04 8 9.7894490E-03 5.7953687E-03 3.2751094E-03 1.7749513E-03 8.2899101E-04 9 3.2502316E-02 1.9502081E-02 1.1063002E-02 6.0069109E-03 2.8003963E-03 10 9.6374554E-02 5.9044461E-02 3.3689099E-02 1.8310424E-02 8.5586796E-03 11 2.3072799E-01 1.4642832E-01 8.4427017E-02 4.6071834E-02 2.1501021E-02 12 3.7856175E-01 2.4577181E-01 1.4241522E-01 7.7724242E-02 3.6421892E-02 13 3.2265864E-01 1.2553373E-01 5.2244796E-02 2.4905166E-02 1.0888829E-02 14 9.1640424E-02 -3.8836132E-01 -3.6860366E-01 -2.3129515E-01 -1.1153483E-01 15 2.8813291E-03 -5.7374982E-01 -5.3123117E-01 -3.3005753E-01 -1.6174800E-01 16 3.2031579E-04 -1.7157656E-01 3.3664014E-01 3.6131447E-01 2.0444728E-01 17 -2.1510490E-04 -6.8276722E-03 7.6406252E-01 8.3836138E-01 4.6453948E-01 18 8.0918328E-05 6.2415901E-04 1.7941695E-01 -4.5260917E-01 -3.9292704E-01 19 -1.8387164E-05 -2.4003546E-04 3.7446514E-03 -8.2124735E-01 -7.5458874E-01 20 7.7292894E-06 1.7631154E-04 -1.8562251E-04 -1.1699023E-01 5.0804592E-01 21 -3.2940415E-06 -7.8940345E-05 6.6923494E-05 -1.6899462E-03 7.8022340E-01 22 7.1167719E-07 2.1425274E-05 -4.2449194E-05 5.8006525E-04 8.6185406E-02 23 -1.7401950E-07 -5.9822676E-06 1.6746927E-05 -1.1147900E-04 -5.3888760E-03 6 1 2.5454377E-08 2 1.0623626E-07 3 4.2176998E-07 4 1.5673644E-06 5 5.7106175E-06 6 2.0653222E-05 7 7.4231233E-05 8 2.6308688E-04 9 8.8863893E-04 10 2.7165485E-03 11 6.8243200E-03 12 1.1564074E-02 13 3.4214938E-03 14 -3.5622410E-02 15 -5.1727202E-02 16 6.6968775E-02 17 1.5220822E-01 18 -1.3836034E-01 19 -2.7148139E-01 20 2.4478948E-01 21 4.0062847E-01 22 -4.2923113E-01 23 -7.6043772E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.3200634E-06 -7.6613946E-07 -4.3072418E-07 -2.3457654E-07 -1.0755033E-07 2 -6.5573718E-06 -3.7662172E-06 -2.1106832E-06 -1.1368275E-06 -5.3607892E-07 3 -2.4731464E-05 -1.4308423E-05 -8.0365194E-06 -4.3614536E-06 -2.0177151E-06 4 -8.6921773E-05 -5.0053426E-05 -2.8073070E-05 -1.5155950E-05 -7.1053955E-06 5 -2.8761384E-04 -1.6627971E-04 -9.3371150E-05 -5.0594927E-05 -2.3502623E-05 6 -9.0551325E-04 -5.2281648E-04 -2.9345211E-04 -1.5862364E-04 -7.4161787E-05 7 -2.6871501E-03 -1.5576771E-03 -8.7532757E-04 -4.7410422E-04 -2.2065442E-04 8 -7.4280545E-03 -4.3214910E-03 -2.4308536E-03 -1.3153885E-03 -6.1437496E-04 9 -1.8538271E-02 -1.0911763E-02 -6.1585856E-03 -3.3392368E-03 -1.5557509E-03 10 -3.9872580E-02 -2.3949185E-02 -1.3594892E-02 -7.3775144E-03 -3.4474042E-03 11 -6.7767105E-02 -4.2224387E-02 -2.4234561E-02 -1.3207769E-02 -6.1612382E-03 12 -7.8332090E-02 -5.0097016E-02 -2.8942879E-02 -1.5782818E-02 -7.3944933E-03 13 -4.6959664E-02 -1.8435125E-02 -7.8666870E-03 -3.8036007E-03 -1.6741671E-03 14 -9.3898776E-03 3.8503611E-02 3.6392969E-02 2.2812063E-02 1.0996675E-02 15 -2.1225250E-04 4.0773971E-02 3.7646163E-02 2.3384550E-02 1.1459059E-02 16 -1.4695929E-05 8.6993355E-03 -1.6875551E-02 -1.8097303E-02 -1.0238430E-02 17 6.5748580E-06 2.5199837E-04 -2.7620401E-02 -3.0277686E-02 -1.6775239E-02 18 -1.3198861E-06 -1.8216758E-05 -4.6070821E-03 1.1579807E-02 1.0050541E-02 19 -7.4915154E-08 5.4454972E-06 -6.6732585E-05 1.4713471E-02 1.3515099E-02 20 8.9865540E-08 -2.6649632E-06 2.0963453E-06 1.4290672E-03 -6.2034032E-03 21 -4.0822110E-08 8.1736249E-07 -4.7874917E-07 1.3710535E-05 -6.2609033E-03 22 1.6004585E-08 -1.4776479E-07 1.7408249E-07 -2.6455399E-06 -3.8670381E-04 23 -5.3279626E-09 3.0086183E-08 -3.6363110E-08 2.8763694E-07 1.3292703E-05 6 1 -3.4084387E-08 2 -1.7023400E-07 3 -6.3986144E-07 4 -2.2554199E-06 5 -7.4554036E-06 6 -2.3536198E-05 7 -7.0005220E-05 8 -1.9496947E-04 9 -4.9363654E-04 10 -1.0941450E-03 11 -1.9554135E-03 12 -2.3476915E-03 13 -5.2665204E-04 14 3.5119703E-03 15 3.6645980E-03 16 -3.3535695E-03 17 -5.4963867E-03 18 3.5389063E-03 19 4.8622224E-03 20 -2.9887047E-03 21 -3.2146793E-03 22 1.9256455E-03 23 1.8749641E-03 Large component for kappa = 2 1 2 3 4 1 3.9180608E-04 2.4004333E-04 1.2686958E-04 5.1479874E-05 2 5.0900558E-04 3.1320101E-04 1.6663083E-04 6.7425876E-05 3 2.3745887E-03 1.4606551E-03 7.7183489E-04 3.1350935E-04 4 6.9027114E-03 4.2763644E-03 2.2763962E-03 9.2225228E-04 5 2.4433923E-02 1.5221702E-02 8.0762444E-03 3.2822645E-03 6 7.6548636E-02 4.8405464E-02 2.5899636E-02 1.0511562E-02 7 1.9389351E-01 1.2388145E-01 6.6183352E-02 2.6943898E-02 8 3.4690079E-01 2.1748661E-01 1.1620762E-01 4.7086768E-02 9 3.6462585E-01 1.6178326E-01 7.1103356E-02 2.7625302E-02 10 1.7395137E-01 -2.1570161E-01 -1.8098905E-01 -8.1412886E-02 11 2.3895811E-02 -5.4058564E-01 -4.1330303E-01 -1.7976024E-01 12 8.7807662E-04 -3.2584273E-01 -1.6854319E-02 2.3189730E-02 13 -4.1927311E-04 -5.0758755E-02 5.9430432E-01 3.6389069E-01 14 1.2332372E-04 -2.1632824E-04 4.6131633E-01 1.7582764E-01 15 -8.1333850E-05 -3.0312738E-04 7.4118425E-02 -4.5001524E-01 16 3.1064074E-05 1.0048049E-04 -1.9087746E-03 -5.7212814E-01 17 -8.9333351E-06 -3.1647114E-05 5.3774308E-04 -1.8791438E-01 Small component for kappa = 2 1 2 3 4 1 -1.4269642E-04 -8.7585640E-05 -4.6090078E-05 -1.8755937E-05 2 -2.7453783E-04 -1.6951613E-04 -9.0753798E-05 -3.6621716E-05 3 -9.8812398E-04 -6.0918456E-04 -3.2113969E-04 -1.3068255E-04 4 -2.7647698E-03 -1.7165391E-03 -9.1553063E-04 -3.7068714E-04 5 -7.9739434E-03 -4.9741155E-03 -2.6385387E-03 -1.0727611E-03 6 -1.9340160E-02 -1.2240726E-02 -6.5526305E-03 -2.6592425E-03 7 -3.6249188E-02 -2.3192897E-02 -1.2393896E-02 -5.0464477E-03 8 -4.7413264E-02 -2.9805203E-02 -1.5939628E-02 -6.4597391E-03 9 -3.6219361E-02 -1.6204205E-02 -7.1569919E-03 -2.7849588E-03 10 -1.2439298E-02 1.5552553E-02 1.3042476E-02 5.8667742E-03 11 -1.1328685E-03 2.8416261E-02 2.1727148E-02 9.4507794E-03 12 2.2142023E-05 1.2481363E-02 6.6855025E-04 -8.7501220E-04 13 4.0490229E-05 1.3840176E-03 -1.6357648E-02 -1.0015684E-02 14 8.8348492E-06 -4.3512881E-06 -9.0145517E-03 -3.4379675E-03 15 6.8356583E-06 7.1168809E-07 -9.7982368E-04 5.9662041E-03 16 1.3469413E-06 -2.1690993E-06 1.7934652E-05 5.0682274E-03 17 1.0520530E-06 -4.2964481E-07 -2.3931719E-06 1.0441049E-03 Large component for kappa = -3 1 2 3 4 1 3.8805991E-05 2.3998948E-05 1.2516047E-05 4.9374247E-06 2 1.2084422E-04 7.5305490E-05 4.0461370E-05 1.5884622E-05 3 7.1362272E-04 4.4341203E-04 2.3235727E-04 9.1628610E-05 4 3.2357064E-03 2.0244757E-03 1.0778813E-03 4.2410364E-04 5 1.4968078E-02 9.4083960E-03 4.9714597E-03 1.9599990E-03 6 5.7433629E-02 3.6629131E-02 1.9551885E-02 7.7069999E-03 7 1.6547978E-01 1.0710308E-01 5.7105637E-02 2.2553089E-02 8 3.2958103E-01 2.1214348E-01 1.1367659E-01 4.4831470E-02 9 3.8511923E-01 1.9881291E-01 9.5029262E-02 3.6564493E-02 10 2.0764168E-01 -1.4768438E-01 -1.3449549E-01 -5.9136176E-02 11 3.4275295E-02 -5.3349234E-01 -4.1320370E-01 -1.7566665E-01 12 1.2791555E-03 -3.7623265E-01 -1.0766896E-01 -2.2815603E-02 13 -3.9699641E-04 -6.9675060E-02 5.5098966E-01 3.2366199E-01 14 9.5907625E-05 -9.8573814E-04 5.1933523E-01 2.3967198E-01 15 -7.9998477E-05 -4.3214663E-04 1.0134012E-01 -3.7209540E-01 16 3.0834887E-05 1.5422303E-04 -1.7593874E-03 -6.0209639E-01 17 -8.7552366E-06 -4.2025320E-05 8.6648214E-04 -2.4616167E-01 Small component for kappa = -3 1 2 3 4 1 -4.0705742E-05 -2.5044208E-05 -1.2923669E-05 -5.1054559E-06 2 -1.0909496E-04 -6.7775563E-05 -3.6633191E-05 -1.4360801E-05 3 -4.9347509E-04 -3.0499167E-04 -1.5918160E-04 -6.2780479E-05 4 -1.6823757E-03 -1.0473549E-03 -5.5740574E-04 -2.1920897E-04 5 -5.6863133E-03 -3.5556899E-03 -1.8755392E-03 -7.3923074E-04 6 -1.5585205E-02 -9.8921013E-03 -5.2740509E-03 -2.0782669E-03 7 -3.2122074E-02 -2.0702045E-02 -1.1024982E-02 -4.3530786E-03 8 -4.5957792E-02 -2.9490169E-02 -1.5791260E-02 -6.2267183E-03 9 -3.8869249E-02 -2.0060860E-02 -9.5996065E-03 -3.6949830E-03 10 -1.5179227E-02 1.0647968E-02 9.7037050E-03 4.2667867E-03 11 -1.8170349E-03 2.8088739E-02 2.1739384E-02 9.2410371E-03 12 -4.9030349E-05 1.4456497E-02 4.1494579E-03 8.8518280E-04 13 1.0808048E-05 1.9218420E-03 -1.5175283E-02 -8.9123408E-03 14 -1.8049929E-06 1.9638246E-05 -1.0155289E-02 -4.6864173E-03 15 1.0288393E-06 5.5883091E-06 -1.3443667E-03 4.9335563E-03 16 -2.5932406E-07 -1.3074349E-06 1.5625249E-05 5.3341828E-03 17 4.4441202E-08 2.1629847E-07 -4.8260798E-06 1.3680467E-03 Large component for kappa = 3 1 2 1 3.4592980E-04 1.8140969E-04 2 1.4767963E-03 7.5282017E-04 3 8.0943320E-03 4.2472971E-03 4 3.5829383E-02 1.8562046E-02 5 1.2039578E-01 6.3501571E-02 6 2.8120396E-01 1.4334769E-01 7 4.0430064E-01 1.8372518E-01 8 3.0517396E-01 7.9815611E-04 9 9.1843167E-02 -3.6989260E-01 10 4.8517643E-03 -4.9498595E-01 11 4.6085426E-04 -2.4312779E-01 12 -1.8341534E-04 -3.2790225E-02 Small component for kappa = 3 1 2 1 -1.2465499E-04 -6.6011446E-05 2 -4.8567562E-04 -2.4676246E-04 3 -1.9797977E-03 -1.0402227E-03 4 -6.4944221E-03 -3.3639106E-03 5 -1.5706815E-02 -8.2869781E-03 6 -2.6373428E-02 -1.3451063E-02 7 -2.7178328E-02 -1.2363790E-02 8 -1.4739421E-02 -5.2964242E-05 9 -3.1411342E-03 1.2694129E-02 10 -1.1176042E-04 1.1884893E-02 11 -5.8749692E-06 3.9815948E-03 12 2.3797844E-06 3.5228117E-04 Large component for kappa = -4 1 2 1 1.6606389E-04 8.7686795E-05 2 1.0304002E-03 5.2087225E-04 3 6.3510487E-03 3.3206232E-03 4 3.1223253E-02 1.6103540E-02 5 1.1145112E-01 5.8528745E-02 6 2.7032452E-01 1.3796718E-01 7 4.0413434E-01 1.8593929E-01 8 3.1800921E-01 1.9943933E-02 9 1.0062609E-01 -3.5135465E-01 10 6.1135795E-03 -5.0107342E-01 11 4.5771589E-04 -2.6075726E-01 12 -1.8276142E-04 -3.9388543E-02 Small component for kappa = -4 1 2 1 -8.5014319E-05 -4.5038853E-05 2 -3.8504358E-04 -1.9409525E-04 3 -1.6754305E-03 -8.7547481E-04 4 -5.8390427E-03 -3.0081229E-03 5 -1.4762432E-02 -7.7465933E-03 6 -2.5546308E-02 -1.3029948E-02 7 -2.7283670E-02 -1.2550357E-02 8 -1.5411866E-02 -9.7828823E-04 9 -3.4615488E-03 1.2068178E-02 10 -1.4728262E-04 1.2037924E-02 11 -7.4101509E-06 4.2727475E-03 12 1.9391133E-06 4.2406850E-04 118. Basis set. ATOMIC WEIGHT = 301.608 WEIGHTED AVERAGE ENERGY (A.U.) -5.480790279098D+04 Family set (25,23,17:8,12:10) -5.480788640140E+04 16.3 mH s 5.162618437E+07 1.370909772E+07 4.644059340E+06 1.731442084E+06 7.007021263E+05 2.951775330E+05 1.271902118E+05 5.479045503E+04 2.358607440E+04 1.022285093E+04 4.500247349E+03 2.030244380E+03 9.277500091E+02 4.446344710E+02 2.215381115E+02 1.138341954E+02 5.928136973E+01 3.106605433E+01 1.651074746E+01 8.526138493E+00 4.310842507E+00 2.000679334E+00 9.045727573E-01 3.601002333E-01 1.364072274E-01 p 4.407272658E+07 1.230100536E+07 3.730589360E+06 1.207666545E+06 4.110495924E+05 1.459007846E+05 5.379213794E+04 2.059076555E+04 8.205427711E+03 3.418125913E+03 1.490376017E+03 6.787826028E+02 3.207412860E+02 1.556393871E+02 7.777038082E+01 3.935273324E+01 2.018757553E+01 1.016391211E+01 4.972996091E+00 2.320541515E+00 1.014299392E+00 3.289355306E-01 1.007678935E-01 d 5.479045503E+04 2.358607440E+04 1.022285093E+04 4.500247349E+03 2.030244380E+03 9.277500091E+02 4.446344710E+02 2.215381115E+02 1.138341954E+02 5.928136973E+01 3.106605433E+01 1.651074746E+01 8.526138493E+00 4.310842507E+00 2.000679334E+00 9.045727573E-01 3.601002333E-01 f 3.418125913E+03 1.490376017E+03 6.787826028E+02 3.207412860E+02 1.556393871E+02 7.777038082E+01 3.935273324E+01 2.018757553E+01 1.016391211E+01 4.972996091E+00 2.320541515E+00 1.014299392E+00 Large component for kappa = -1 1 2 3 4 5 1 2.2913852E-03 1.1092265E-03 5.5368849E-04 3.0033547E-04 1.6542698E-04 2 4.9964567E-03 2.4356654E-03 1.2173810E-03 6.6059112E-04 3.6386767E-04 3 8.9188985E-03 4.3826921E-03 2.1939662E-03 1.1909267E-03 6.5615875E-04 4 1.4443223E-02 7.1833338E-03 3.6037288E-03 1.9574987E-03 1.0784533E-03 5 2.3054164E-02 1.1632739E-02 5.8522827E-03 3.1806375E-03 1.7533463E-03 6 3.6527936E-02 1.8785270E-02 9.4809517E-03 5.1584683E-03 2.8427917E-03 7 5.9249951E-02 3.1175952E-02 1.5803585E-02 8.6049655E-03 4.7474886E-03 8 9.7179949E-02 5.2491504E-02 2.6718272E-02 1.4571221E-02 8.0330050E-03 9 1.5501597E-01 8.6136276E-02 4.4085963E-02 2.4058868E-02 1.3289783E-02 10 2.2479535E-01 1.2683976E-01 6.4932679E-02 3.5476845E-02 1.9547268E-02 11 2.5827170E-01 1.3523300E-01 6.7029812E-02 3.6141100E-02 1.9959342E-02 12 1.8066138E-01 -1.5571616E-03 -2.5609093E-02 -1.8182978E-02 -1.1033818E-02 13 4.7224462E-02 -3.5091074E-01 -3.0652923E-01 -1.9344271E-01 -1.1085464E-01 14 1.2862307E-04 -5.0913855E-01 -5.3306571E-01 -3.5493285E-01 -2.1045084E-01 15 1.0085493E-03 -1.9856008E-01 -5.2037463E-03 4.7626185E-02 4.4038697E-02 16 -7.2797235E-04 -1.1878616E-02 7.9686570E-01 1.0189254E+00 7.2095485E-01 17 4.9628135E-04 -2.9247463E-04 4.3540424E-01 5.1299633E-01 4.0185434E-01 18 -3.4359595E-04 1.2525052E-05 2.5500920E-02 -1.0482143E+00 -1.4375502E+00 19 2.2684101E-04 1.8296764E-04 4.2058530E-03 -5.8523285E-01 -8.0748703E-01 20 -1.3059143E-04 -1.5359535E-04 -2.3112765E-03 -1.8752317E-02 1.3255393E+00 21 6.6144775E-05 8.0889320E-05 1.0011317E-03 -5.3730831E-03 5.4010008E-01 22 -2.9859760E-05 -3.8591532E-05 -4.3444867E-04 2.2463268E-03 2.4313118E-03 23 1.2700729E-05 1.7553580E-05 1.8818683E-04 -8.7311311E-04 3.1545317E-03 24 -4.3764274E-06 -6.1441133E-06 -6.4625354E-05 2.9459926E-04 -1.0919561E-03 25 1.0892045E-06 1.5158160E-06 1.5862941E-05 -7.4687405E-05 2.5160940E-04 6 7 1 8.6404649E-05 3.7150004E-05 2 1.9006147E-04 8.1715565E-05 3 3.4274003E-04 1.4736837E-04 4 5.6337538E-04 2.4221516E-04 5 9.1593377E-04 3.9385873E-04 6 1.4853141E-03 6.3856124E-04 7 2.4803864E-03 1.0667365E-03 8 4.1981871E-03 1.8047300E-03 9 6.9444032E-03 2.9873089E-03 10 1.0218709E-02 4.3912235E-03 11 1.0412826E-02 4.4841511E-03 12 -5.8721071E-03 -2.5584345E-03 13 -5.8749167E-02 -2.5284380E-02 14 -1.1199307E-01 -4.8540691E-02 15 2.5151711E-02 1.1496125E-02 16 4.0871446E-01 1.7812863E-01 17 2.3335978E-01 1.0538422E-01 18 -9.8739456E-01 -4.5827904E-01 19 -6.0413086E-01 -2.7665884E-01 20 1.7009957E+00 8.8772737E-01 21 5.3633206E-01 3.3978822E-01 22 -1.3472203E+00 -1.3136498E+00 23 -3.5998071E-01 -2.0505623E-01 24 2.3485742E-03 1.0654835E+00 25 -1.1305015E-03 3.4130506E-01 Small component for kappa = -1 1 2 3 4 5 1 -2.0757540E-03 -1.0008149E-03 -4.9921228E-04 -2.7071904E-04 -1.4912254E-04 2 -6.5817576E-03 -3.1736141E-03 -1.5828564E-03 -8.5848320E-04 -4.7273465E-04 3 -1.1536018E-02 -5.5722713E-03 -2.7806391E-03 -1.5079920E-03 -8.3079107E-04 4 -1.9100190E-02 -9.2357150E-03 -4.6086500E-03 -2.5001573E-03 -1.3765119E-03 5 -2.8798898E-02 -1.3958076E-02 -6.9711146E-03 -3.7809250E-03 -2.0836881E-03 6 -4.3250564E-02 -2.0995441E-02 -1.0485558E-02 -5.6904487E-03 -3.1323350E-03 7 -6.3321374E-02 -3.0860158E-02 -1.5437000E-02 -8.3751522E-03 -4.6174104E-03 8 -9.0894355E-02 -4.4475118E-02 -2.2263856E-02 -1.2092027E-02 -6.6557708E-03 9 -1.2026578E-01 -5.9340008E-02 -2.9814819E-02 -1.6192896E-02 -8.9343441E-03 10 -1.3788601E-01 -6.8162914E-02 -3.4281691E-02 -1.8651904E-02 -1.0262056E-02 11 -1.1929350E-01 -5.5198895E-02 -2.7233673E-02 -1.4683753E-02 -8.1095708E-03 12 -6.0725364E-02 -3.2189544E-03 4.1104223E-03 3.1891820E-03 1.9963416E-03 13 -1.1178141E-02 6.5659472E-02 5.5595743E-02 3.4857112E-02 1.9932414E-02 14 -4.3416522E-05 6.9198267E-02 7.0582801E-02 4.6798068E-02 2.7714072E-02 15 -9.9413507E-05 1.9331616E-02 1.3180552E-03 -3.5578998E-03 -3.5070227E-03 16 4.5098108E-05 8.5684133E-04 -5.3793516E-02 -6.8286943E-02 -4.8231176E-02 17 -1.7882231E-05 -2.7378116E-06 -2.1400825E-02 -2.5190621E-02 -1.9765396E-02 18 6.1586177E-06 1.2389938E-05 -8.9499127E-04 3.6923637E-02 5.0523143E-02 19 -1.3185761E-06 -1.3299419E-05 -1.1726213E-04 1.5069928E-02 2.0786370E-02 20 -4.4404730E-07 7.8155067E-06 4.7646041E-05 3.4868784E-04 -2.4463555E-02 21 6.9276049E-07 -3.6047280E-06 -1.5571555E-05 6.9862084E-05 -7.0936823E-03 22 -4.8193352E-07 1.5009462E-06 4.9603351E-06 -1.9727018E-05 -2.1447724E-05 23 2.5986340E-07 -6.0535365E-07 -1.5897540E-06 5.0787657E-06 -1.9104287E-05 24 -1.0892582E-07 2.0462909E-07 4.0976661E-07 -1.0519391E-06 4.1892975E-06 25 3.3227654E-08 -5.4225860E-08 -8.2764146E-08 1.5543602E-07 -6.0008725E-07 6 7 1 -7.7885600E-05 -3.3488687E-05 2 -2.4691964E-04 -1.0615471E-04 3 -4.3391039E-04 -1.8657983E-04 4 -7.1901915E-04 -3.0909156E-04 5 -1.0882507E-03 -4.6799688E-04 6 -1.6362918E-03 -7.0332871E-04 7 -2.4115232E-03 -1.0371869E-03 8 -3.4772716E-03 -1.4944991E-03 9 -4.6663400E-03 -2.0073500E-03 10 -5.3628541E-03 -2.3041527E-03 11 -4.2309439E-03 -1.8219903E-03 12 1.0661346E-03 4.6699772E-04 13 1.0558092E-02 4.5428553E-03 14 1.4743007E-02 6.3894693E-03 15 -2.0117985E-03 -9.2646775E-04 16 -2.7329046E-02 -1.1909025E-02 17 -1.1485022E-02 -5.1857199E-03 18 3.4680150E-02 1.6094042E-02 19 1.5559624E-02 7.1270838E-03 20 -3.1373795E-02 -1.6371266E-02 21 -7.0444554E-03 -4.4632140E-03 22 1.2043920E-02 1.1741753E-02 23 2.1640880E-03 1.2328992E-03 24 -8.8913588E-06 -4.0407570E-03 25 2.6337151E-06 -7.9664533E-04 Large component for kappa = 1 1 2 3 4 5 1 6.0817302E-04 3.2096240E-04 1.7476617E-04 9.4997920E-05 4.8052066E-05 2 1.8423801E-03 9.7242226E-04 5.2949586E-04 2.8782861E-04 1.4559118E-04 3 3.8300027E-03 2.0222196E-03 1.1012517E-03 5.9862662E-04 3.0280146E-04 4 7.1258571E-03 3.7645002E-03 2.0502794E-03 1.1146082E-03 5.6381096E-04 5 1.2655797E-02 6.6919304E-03 3.6457494E-03 1.9819483E-03 1.0025500E-03 6 2.2090722E-02 1.1704248E-02 6.3791694E-03 3.4689521E-03 1.7548626E-03 7 3.8650879E-02 2.0556634E-02 1.1217418E-02 6.1002941E-03 3.0861226E-03 8 6.8702252E-02 3.6834478E-02 2.0135832E-02 1.0962058E-02 5.5471440E-03 9 1.2372788E-01 6.7170591E-02 3.6861368E-02 2.0071410E-02 1.0158111E-02 10 2.1511948E-01 1.1869631E-01 6.5333169E-02 3.5666191E-02 1.8061523E-02 11 3.1902859E-01 1.7404867E-01 9.5495959E-02 5.1893444E-02 2.6250416E-02 12 3.1803406E-01 1.2693114E-01 5.8264993E-02 2.9998262E-02 1.4904880E-02 13 1.4439555E-01 -1.9978356E-01 -1.8389433E-01 -1.1573448E-01 -6.0956391E-02 14 1.4793116E-02 -5.5078538E-01 -4.8893337E-01 -3.0375667E-01 -1.5972059E-01 15 1.0176482E-03 -3.2439674E-01 -7.9241271E-02 4.5370776E-03 1.1653049E-02 16 -7.6439171E-04 -3.4063649E-02 7.0960137E-01 7.4529238E-01 4.5538604E-01 17 4.6596723E-04 -2.2811767E-03 4.4387223E-01 2.6485563E-01 1.1144015E-01 18 -2.7997557E-04 1.2786623E-03 2.7900793E-02 -8.9254661E-01 -8.8069542E-01 19 1.5504173E-04 -6.0579814E-04 3.7366318E-03 -4.2525711E-01 -1.6080259E-01 20 -7.0511342E-05 2.8917692E-04 -1.7491204E-03 -9.3176941E-03 9.3012132E-01 21 2.5640055E-05 -1.1072272E-04 6.4357095E-04 -2.7372985E-03 3.4114224E-01 22 -7.4642350E-06 3.1544587E-05 -1.8488174E-04 9.5383395E-04 3.8252756E-03 23 2.1074694E-06 -8.9372540E-06 5.3154398E-05 -2.5330677E-04 1.1729181E-03 6 1 1.8868221E-05 2 5.7170703E-05 3 1.1889747E-04 4 2.2140448E-04 5 3.9364057E-04 6 6.8920275E-04 7 1.2115366E-03 8 2.1794474E-03 9 3.9858585E-03 10 7.1047785E-03 11 1.0274403E-02 12 5.9287615E-03 13 -2.4420037E-02 14 -6.2503799E-02 15 3.6133907E-03 16 1.9038310E-01 17 3.2166262E-02 18 -3.8114985E-01 19 -7.7853486E-02 20 6.9219407E-01 21 -4.9125706E-02 22 -8.8768535E-01 23 -2.1514837E-01 Small component for kappa = 1 1 2 3 4 5 1 -2.7243552E-04 -1.4385818E-04 -7.8351530E-05 -4.2585447E-05 -2.1540366E-05 2 -8.9181540E-04 -4.7145170E-04 -2.5678901E-04 -1.3962439E-04 -7.0629939E-05 3 -1.9302256E-03 -1.0216539E-03 -5.5679115E-04 -3.0267083E-04 -1.5310256E-04 4 -3.6635532E-03 -1.9440617E-03 -1.0598562E-03 -5.7649170E-04 -2.9165098E-04 5 -6.5675381E-03 -3.4955877E-03 -1.9079609E-03 -1.0374870E-03 -5.2485391E-04 6 -1.1444696E-02 -6.1248145E-03 -3.3460054E-03 -1.8214317E-03 -9.2166886E-04 7 -1.9610776E-02 -1.0562799E-02 -5.7836769E-03 -3.1472504E-03 -1.5925209E-03 8 -3.2862869E-02 -1.7888317E-02 -9.8131448E-03 -5.3498518E-03 -2.7081986E-03 9 -5.2449772E-02 -2.8909387E-02 -1.5926332E-02 -8.6788381E-03 -4.3934616E-03 10 -7.4740090E-02 -4.1915336E-02 -2.3156791E-02 -1.2658920E-02 -6.4128847E-03 11 -8.4386859E-02 -4.7012208E-02 -2.5938682E-02 -1.4115019E-02 -7.1431839E-03 12 -6.0028893E-02 -2.4954403E-02 -1.1679147E-02 -6.0620281E-03 -3.0195690E-03 13 -1.6990657E-02 2.8751388E-02 2.6013418E-02 1.6323360E-02 8.5908029E-03 14 1.1178267E-03 5.5923520E-02 4.9414376E-02 3.0679705E-02 1.6129722E-02 15 1.4612063E-03 2.3404297E-02 6.0105966E-03 -4.1622028E-05 -6.7232852E-04 16 9.5222794E-04 1.6819127E-03 -3.6148270E-02 -3.7964911E-02 -2.3196505E-02 17 5.3059300E-04 4.1585135E-05 -1.6208517E-02 -9.7184475E-03 -4.1104745E-03 18 3.4748002E-04 -6.3085064E-05 -6.6510547E-04 2.3216665E-02 2.2894174E-02 19 2.1232887E-04 -5.9363328E-06 -2.8090582E-05 7.7431841E-03 2.9356641E-03 20 1.2095697E-04 -1.3870043E-05 4.4024215E-05 1.1551105E-04 -1.1556424E-02 21 8.6679673E-05 -6.1430916E-06 1.0852864E-05 2.2539258E-05 -2.8003677E-03 22 4.1733420E-05 -3.6285458E-06 8.6010686E-06 -4.5284228E-06 -1.6430079E-05 23 2.4110736E-05 -1.9592786E-06 4.3412097E-06 6.4522388E-07 -2.1730463E-06 6 1 -8.4559693E-06 2 -2.7742070E-05 3 -6.0099777E-05 4 -1.1457361E-04 5 -2.0599304E-04 6 -3.6217833E-04 7 -6.2487091E-04 8 -1.0647039E-03 9 -1.7231450E-03 10 -2.5238988E-03 11 -2.7949451E-03 12 -1.2024070E-03 13 3.4421008E-03 14 6.3117645E-03 15 -1.9322474E-04 16 -9.6982600E-03 17 -1.1917468E-03 18 9.9073690E-03 19 1.4217709E-03 20 -8.6004147E-03 21 4.0411706E-04 22 4.1539971E-03 23 5.5738421E-04 Large component for kappa = -2 1 2 3 4 5 1 1.0115367E-06 5.8609768E-07 3.2977132E-07 1.7939829E-07 8.4562565E-08 2 4.1737101E-06 2.4143932E-06 1.3580319E-06 7.3691249E-07 3.4948493E-07 3 1.6413338E-05 9.5272793E-06 5.3633845E-06 2.9168470E-06 1.3765381E-06 4 6.0252411E-05 3.4992191E-05 1.9702873E-05 1.0699361E-05 5.0692635E-06 5 2.1703598E-04 1.2660806E-04 7.1371862E-05 3.8820385E-05 1.8335078E-05 6 7.7426753E-04 4.5311378E-04 2.5566087E-04 1.3894523E-04 6.5810974E-05 7 2.7450703E-03 1.6173713E-03 9.1423123E-04 4.9760227E-04 2.3515287E-04 8 9.5770619E-03 5.6828662E-03 3.2186003E-03 1.7513764E-03 8.2959167E-04 9 3.1756086E-02 1.9096430E-02 1.0855724E-02 5.9183000E-03 2.7985568E-03 10 9.4378942E-02 5.7921927E-02 3.3116540E-02 1.8071466E-02 8.5668401E-03 11 2.2733344E-01 1.4443802E-01 8.3430877E-02 4.5710204E-02 2.1637952E-02 12 3.7702531E-01 2.4512541E-01 1.4233912E-01 7.7996563E-02 3.7065175E-02 13 3.2672198E-01 1.3144183E-01 5.6455295E-02 2.7425262E-02 1.2261042E-02 14 9.5184516E-02 -3.8023769E-01 -3.6240371E-01 -2.2854753E-01 -1.1188456E-01 15 3.0784645E-03 -5.7774524E-01 -5.3781940E-01 -3.3610547E-01 -1.6709539E-01 16 4.0606529E-04 -1.7649285E-01 3.2591834E-01 3.5479018E-01 2.0423543E-01 17 -2.7334667E-04 -7.0373639E-03 7.6888559E-01 8.4854466E-01 4.7863742E-01 18 1.1538999E-04 5.5848037E-04 1.8298603E-01 -4.4847553E-01 -3.9984263E-01 19 -3.6488434E-05 -2.1139003E-04 3.7561168E-03 -8.2620175E-01 -7.7359910E-01 20 1.6052430E-05 1.6698941E-04 -1.8203039E-04 -1.1651074E-01 5.2494852E-01 21 -6.4503703E-06 -7.8029464E-05 7.2964318E-05 -1.8111869E-03 7.7660499E-01 22 1.6153653E-06 2.1577783E-05 -4.6756242E-05 6.5788459E-04 8.1453475E-02 23 -4.6164010E-07 -6.2308999E-06 1.4728824E-05 -1.8309448E-04 -6.2576639E-03 6 1 2.7670713E-08 2 1.1443196E-07 3 4.5049085E-07 4 1.6596729E-06 5 6.0009645E-06 6 2.1546083E-05 7 7.6970151E-05 8 2.7161194E-04 9 9.1611775E-04 10 2.8052365E-03 11 7.0848430E-03 12 1.2141515E-02 13 3.9754105E-03 14 -3.6876456E-02 15 -5.5170823E-02 16 6.9201559E-02 17 1.6209112E-01 18 -1.4610601E-01 19 -2.8960448E-01 20 2.6695556E-01 21 4.1849096E-01 22 -4.5897967E-01 23 -7.4530667E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.3435757E-06 -7.8216683E-07 -4.4053139E-07 -2.4096106E-07 -1.1212546E-07 2 -6.6558781E-06 -3.8308242E-06 -2.1521331E-06 -1.1636220E-06 -5.5627552E-07 3 -2.4902888E-05 -1.4447133E-05 -8.1307537E-06 -4.4310841E-06 -2.0797621E-06 4 -8.6959349E-05 -5.0189480E-05 -2.8214356E-05 -1.5292387E-05 -7.2699747E-06 5 -2.8616649E-04 -1.6587251E-04 -9.3338244E-05 -5.0785466E-05 -2.3930475E-05 6 -8.9753541E-04 -5.1942914E-04 -2.9220378E-04 -1.5858058E-04 -7.5190018E-05 7 -2.6571315E-03 -1.5440594E-03 -8.6951801E-04 -4.7287906E-04 -2.2323551E-04 8 -7.3429243E-03 -4.2814286E-03 -2.4135446E-03 -1.3112641E-03 -6.2113069E-04 9 -1.8360956E-02 -1.0829239E-02 -6.1244547E-03 -3.3341445E-03 -1.5755896E-03 10 -3.9666950E-02 -2.3859953E-02 -1.3570901E-02 -7.3937841E-03 -3.5039715E-03 11 -6.7899149E-02 -4.2340708E-02 -2.4343046E-02 -1.3319468E-02 -6.3023065E-03 12 -7.9348938E-02 -5.0801722E-02 -2.9408541E-02 -1.6100962E-02 -7.6498861E-03 13 -4.8352587E-02 -1.9600468E-02 -8.6078488E-03 -4.2329761E-03 -1.9030971E-03 14 -9.9131261E-03 3.8278779E-02 3.6330110E-02 2.2886629E-02 1.1200156E-02 15 -2.3028699E-04 4.1691757E-02 3.8697188E-02 2.4177101E-02 1.2018778E-02 16 -1.9400350E-05 9.0848656E-03 -1.6577270E-02 -1.8031722E-02 -1.0378211E-02 17 8.8402862E-06 2.6356232E-04 -2.8210042E-02 -3.1102469E-02 -1.7541949E-02 18 -2.2392330E-06 -1.6796536E-05 -4.7701039E-03 1.1646793E-02 1.0381441E-02 19 2.4639752E-07 5.0321661E-06 -6.8005503E-05 1.5037964E-02 1.4076119E-02 20 -4.4069262E-09 -2.6150408E-06 2.0862958E-06 1.4483999E-03 -6.5231572E-03 21 -2.0519341E-08 8.4053388E-07 -5.3817304E-07 1.5049076E-05 -6.3816102E-03 22 1.4046200E-08 -1.5838833E-07 2.0115583E-07 -3.1275637E-06 -3.8118990E-04 23 -5.2106969E-09 3.2954835E-08 -3.2910236E-08 4.8851615E-07 1.6212712E-05 6 1 -3.6640149E-08 2 -1.8229086E-07 3 -6.8023872E-07 4 -2.3809970E-06 5 -7.8302988E-06 6 -2.4618905E-05 7 -7.3059490E-05 8 -2.0335476E-04 9 -5.1572246E-04 10 -1.1473083E-03 11 -2.0633856E-03 12 -2.5057895E-03 13 -6.1768207E-04 14 3.6912801E-03 15 3.9682718E-03 16 -3.5163379E-03 17 -5.9404943E-03 18 3.7932773E-03 19 5.2693483E-03 20 -3.3169650E-03 21 -3.4386858E-03 22 2.1476327E-03 23 1.9302721E-03 Large component for kappa = 2 1 2 3 4 1 3.9602710E-04 2.4334003E-04 1.2933067E-04 5.3659613E-05 2 5.0394449E-04 3.1088770E-04 1.6633328E-04 6.8836231E-05 3 2.3592189E-03 1.4554916E-03 7.7338834E-04 3.2119327E-04 4 6.7925060E-03 4.2188835E-03 2.2583693E-03 9.3571594E-04 5 2.3941179E-02 1.4956183E-02 7.9792560E-03 3.3157935E-03 6 7.4822700E-02 4.7423218E-02 2.5514895E-02 1.0590238E-02 7 1.9012438E-01 1.2179261E-01 6.5427094E-02 2.7235765E-02 8 3.4319401E-01 2.1596678E-01 1.1608793E-01 4.8114330E-02 9 3.6669115E-01 1.6717186E-01 7.5031114E-02 2.9894495E-02 10 1.7967214E-01 -2.0354531E-01 -1.7405807E-01 -8.0337265E-02 11 2.6004415E-02 -5.3805706E-01 -4.1560978E-01 -1.8542916E-01 12 8.6995040E-04 -3.3558035E-01 -3.4292765E-02 1.5423813E-02 13 -3.7974097E-04 -5.4707546E-02 5.8866082E-01 3.7156402E-01 14 1.0542601E-04 -1.8112660E-04 4.7141984E-01 1.9076185E-01 15 -7.5401001E-05 -3.7111320E-04 7.7985024E-02 -4.5168093E-01 16 2.8741993E-05 1.2428804E-04 -1.9942756E-03 -5.7684936E-01 17 -8.3348929E-06 -3.9639091E-05 5.2277707E-04 -1.8349827E-01 Small component for kappa = 2 1 2 3 4 1 -1.4429137E-04 -8.8853172E-05 -4.7016869E-05 -1.9559890E-05 2 -2.7393186E-04 -1.6952813E-04 -9.1285005E-05 -3.7680795E-05 3 -9.8440206E-04 -6.0883356E-04 -3.2272114E-04 -1.3426322E-04 4 -2.7430526E-03 -1.7074067E-03 -9.1582392E-04 -3.7923867E-04 5 -7.9020348E-03 -4.9434266E-03 -2.6367479E-03 -1.0961404E-03 6 -1.9187187E-02 -1.2172212E-02 -6.5522600E-03 -2.7194136E-03 7 -3.6150882E-02 -2.3191363E-02 -1.2461615E-02 -5.1882759E-03 8 -4.7768583E-02 -3.0141013E-02 -1.6216019E-02 -6.7221208E-03 9 -3.7124007E-02 -1.7063056E-02 -7.6942929E-03 -3.0701410E-03 10 -1.3111022E-02 1.4964214E-02 1.2789670E-02 5.9031670E-03 11 -1.2660624E-03 2.8868589E-02 2.2299768E-02 9.9501417E-03 12 2.4705649E-05 1.3135947E-02 1.3671044E-03 -5.8900014E-04 13 4.1427939E-05 1.5267609E-03 -1.6574370E-02 -1.0461692E-02 14 9.7312432E-06 -5.4859192E-06 -9.4437256E-03 -3.8237767E-03 15 7.2021453E-06 1.5234400E-06 -1.0615590E-03 6.1658452E-03 16 1.4641154E-06 -2.5194414E-06 1.9414533E-05 5.2957991E-03 17 1.1635941E-06 -4.4718328E-07 -2.3605879E-06 1.0627398E-03 Large component for kappa = -3 1 2 3 4 1 3.8297418E-05 2.3774942E-05 1.2472194E-05 5.0466662E-06 2 1.1751647E-04 7.3397238E-05 3.9681597E-05 1.5995915E-05 3 6.9240913E-04 4.3178492E-04 2.2758711E-04 9.2069495E-05 4 3.1287222E-03 1.9629634E-03 1.0514213E-03 4.2462094E-04 5 1.4469186E-02 9.1237187E-03 4.8494466E-03 1.9617518E-03 6 5.5646455E-02 3.5581168E-02 1.9104665E-02 7.7288978E-03 7 1.6132434E-01 1.0471441E-01 5.6161662E-02 2.2760015E-02 8 3.2487402E-01 2.0989367E-01 1.1317154E-01 4.5813860E-02 9 3.8648827E-01 2.0356998E-01 9.8745305E-02 3.9045725E-02 10 2.1428198E-01 -1.3407900E-01 -1.2645231E-01 -5.7370687E-02 11 3.7251756E-02 -5.2827765E-01 -4.1330841E-01 -1.8085177E-01 12 1.3141909E-03 -3.8679259E-01 -1.2616741E-01 -3.2084483E-02 13 -3.3867485E-04 -7.5046087E-02 5.4183456E-01 3.2956874E-01 14 6.7196593E-05 -1.0489852E-03 5.2981900E-01 2.5709228E-01 15 -6.9701779E-05 -5.1587182E-04 1.0666331E-01 -3.7293370E-01 16 2.6908645E-05 1.8814279E-04 -1.6910938E-03 -6.0861724E-01 17 -7.6908680E-06 -5.2162719E-05 8.4371067E-04 -2.4011264E-01 Small component for kappa = -3 1 2 3 4 1 -4.0287490E-05 -2.4893152E-05 -1.2918130E-05 -5.2327556E-06 2 -1.0696529E-04 -6.6575789E-05 -3.6218143E-05 -1.4581684E-05 3 -4.8394886E-04 -3.0020600E-04 -1.5758000E-04 -6.3750523E-05 4 -1.6490190E-03 -1.0293019E-03 -5.5110095E-04 -2.2245872E-04 5 -5.5836793E-03 -3.5023388E-03 -1.8581944E-03 -7.5147388E-04 6 -1.5362076E-02 -9.7746538E-03 -5.2420486E-03 -2.1199965E-03 7 -3.1890776E-02 -2.0610109E-02 -1.1040410E-02 -4.4730405E-03 8 -4.6163235E-02 -2.9729429E-02 -1.6017995E-02 -6.4832658E-03 9 -3.9769018E-02 -2.0937992E-02 -1.0166501E-02 -4.0213494E-03 10 -1.5983894E-02 9.8515014E-03 9.3014103E-03 4.2203664E-03 11 -2.0160111E-03 2.8390466E-02 2.2194821E-02 9.7105604E-03 12 -5.1565411E-05 1.5187832E-02 4.9660858E-03 1.2685081E-03 13 9.4413468E-06 2.1177999E-03 -1.5266092E-02 -9.2834721E-03 14 -1.2897632E-06 2.1409281E-05 -1.0621007E-02 -5.1535007E-03 15 9.2551937E-07 6.8950263E-06 -1.4569846E-03 5.0912932E-03 16 -2.3558348E-07 -1.6650996E-06 1.5566177E-05 5.5879885E-03 17 4.1063637E-08 2.8395736E-07 -4.8985836E-06 1.3909783E-03 Large component for kappa = 3 1 2 1 3.3752087E-04 1.7916543E-04 2 1.4427153E-03 7.4451529E-04 3 7.9194263E-03 4.2063936E-03 4 3.5254272E-02 1.8489869E-02 5 1.1917708E-01 6.3632892E-02 6 2.8021414E-01 1.4468102E-01 7 4.0504071E-01 1.8647322E-01 8 3.0647054E-01 1.0463852E-03 9 9.2065847E-02 -3.7475866E-01 10 4.7819236E-03 -4.9649286E-01 11 4.7033727E-04 -2.3604444E-01 12 -1.8798849E-04 -2.9622982E-02 Small component for kappa = 3 1 2 1 -1.2236753E-04 -6.5611694E-05 2 -4.7995109E-04 -2.4683768E-04 3 -1.9635204E-03 -1.0443428E-03 4 -6.4850260E-03 -3.4005554E-03 5 -1.5782629E-02 -8.4295887E-03 6 -2.6675737E-02 -1.3780457E-02 7 -2.7633673E-02 -1.2736055E-02 8 -1.5021738E-02 -6.6640675E-05 9 -3.1960048E-03 1.3055198E-02 10 -1.1166944E-04 1.2110510E-02 11 -6.0914914E-06 3.9338941E-03 12 2.5076136E-06 3.2578940E-04 Large component for kappa = -4 1 2 1 1.5914378E-04 8.5132793E-05 2 9.9628684E-04 5.0994468E-04 3 6.1732329E-03 3.2686895E-03 4 3.0605782E-02 1.5986117E-02 5 1.1009392E-01 5.8552495E-02 6 2.6908900E-01 1.3916371E-01 7 4.0478127E-01 1.8880833E-01 8 3.1953176E-01 2.0763337E-02 9 1.0103063E-01 -3.5601183E-01 10 6.0558401E-03 -5.0316847E-01 11 4.6604353E-04 -2.5391096E-01 12 -1.8745511E-04 -3.5754587E-02 Small component for kappa = -4 1 2 1 -8.2626192E-05 -4.4354614E-05 2 -3.7818172E-04 -1.9300812E-04 3 -1.6545665E-03 -8.7554958E-04 4 -5.8145218E-03 -3.0335282E-03 5 -1.4809665E-02 -7.8701611E-03 6 -2.5817545E-02 -1.3343180E-02 7 -2.7737608E-02 -1.2935220E-02 8 -1.5716920E-02 -1.0337494E-03 9 -3.5281867E-03 1.2412952E-02 10 -1.4822627E-04 1.2280608E-02 11 -7.6778035E-06 4.2342263E-03 12 2.0365708E-06 3.9419488E-04