!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 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 * * Ac -- Lr * ************************************************ 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 for 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 for 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 -4.0248191E-02 -2.2204924E-02 -1.1611094E-02 -5.4452335E-03 -2.2031280E-03 10 -5.7369000E-02 -3.2864556E-02 -1.7349212E-02 -8.2144085E-03 -3.3114401E-03 11 -5.6170974E-02 -3.2838309E-02 -1.7421729E-02 -8.1537900E-03 -3.3118972E-03 12 -2.7971936E-02 -5.6250352E-03 -7.3118231E-04 -1.7831999E-04 -1.6171253E-05 13 -3.8088320E-03 3.1656082E-02 2.5848212E-02 1.3806813E-02 5.6503466E-03 14 5.7735949E-04 2.9551956E-02 2.4623797E-02 1.2526448E-02 5.2659242E-03 15 3.8443031E-04 6.3047762E-03 -1.0643104E-02 -8.4188181E-03 -3.9508205E-03 16 2.3171152E-04 1.7313423E-04 -2.0069901E-02 -1.7662988E-02 -7.8976917E-03 17 1.5184225E-04 1.8145845E-05 -4.5925342E-03 1.7951377E-03 1.2866931E-03 18 7.9089103E-05 -5.4502092E-06 -8.7419634E-05 1.0955409E-02 7.9772087E-03 19 5.9737033E-05 8.3546089E-07 4.9162775E-06 2.6272569E-03 -7.2938869E-05 20 2.4483832E-05 -2.4035576E-07 5.4819012E-06 5.5672909E-05 -4.6623387E-03 21 2.3039584E-05 -1.1359360E-08 3.8457135E-06 -1.0831354E-06 -1.0134215E-03 Large component 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 Th. Basis set ATOMIC WEIGHT = 232.0 WEIGHTED AVERAGE ENERGY (A.U.) -2.651084726753D+04 Family set (25,21,16:9,12:10) -2.651082745494E+04 19.8 mH s 5.457154349E+07 1.378608645E+07 4.322093521E+06 1.465529543E+06 5.298256643E+05 2.003060448E+05 7.873266803E+04 3.184957404E+04 1.315137984E+04 5.538425564E+03 2.391362287E+03 1.061940772E+03 4.828046487E+02 2.280968084E+02 1.113763366E+02 5.593769665E+01 2.839798839E+01 1.425550861E+01 7.157716021E+00 3.366514477E+00 1.572143149E+00 6.813783660E-01 2.692189446E-01 8.015081253E-02 2.984860188E-02 p 2.404275517E+07 4.884304787E+06 1.199626701E+06 3.330687715E+05 1.017339429E+05 3.373353618E+04 1.208843448E+04 4.672818624E+03 1.937628707E+03 8.529803900E+02 3.939536021E+02 1.888488086E+02 9.154024529E+01 4.618928487E+01 2.324008920E+01 1.157013213E+01 5.691054074E+00 2.659270811E+00 1.193512030E+00 4.820349073E-01 1.802777759E-01 d 1.315137984E+04 5.538425564E+03 2.391362287E+03 1.061940772E+03 4.828046487E+02 2.280968084E+02 1.113763366E+02 5.593769665E+01 2.839798839E+01 1.425550861E+01 7.157716021E+00 3.366514477E+00 1.572143149E+00 6.813783660E-01 2.692189446E-01 8.015081253E-02 f 8.529803900E+02 3.939536021E+02 1.888488086E+02 9.154024529E+01 4.618928487E+01 2.324008920E+01 1.157013213E+01 5.691054074E+00 2.659270811E+00 1.193512030E+00 4.820349073E-01 1.802777759E-01 Large component for kappa = -1 1 2 3 4 5 1 4.2898817E-04 1.7599977E-04 8.5694869E-05 4.4262947E-05 2.1605990E-05 2 1.0485889E-03 4.3231905E-04 2.1066170E-04 1.0884510E-04 5.3133900E-05 3 2.2195988E-03 9.2039950E-04 4.4896512E-04 2.3198998E-04 1.1325375E-04 4 4.4162205E-03 1.8489384E-03 9.0325127E-04 4.6702704E-04 2.2802492E-04 5 8.7312103E-03 3.6996024E-03 1.8112233E-03 9.3664753E-04 4.5736077E-04 6 1.7223542E-02 7.4240125E-03 3.6441046E-03 1.8867059E-03 9.2148649E-04 7 3.4315136E-02 1.5094867E-02 7.4366308E-03 3.8510088E-03 1.8811703E-03 8 6.8824066E-02 3.1163525E-02 1.5422872E-02 8.0035317E-03 3.9112615E-03 9 1.3503164E-01 6.3669373E-02 3.1757807E-02 1.6491501E-02 8.0622865E-03 10 2.3770646E-01 1.2059299E-01 6.0949745E-02 3.1816202E-02 1.5571602E-02 11 3.1990625E-01 1.8165220E-01 9.4034652E-02 4.9237200E-02 2.4128628E-02 12 2.4194220E-01 1.2961392E-01 6.5158234E-02 3.4177662E-02 1.6730981E-02 13 5.8515178E-02 -2.3247857E-01 -1.8576127E-01 -1.0938023E-01 -5.5219533E-02 14 9.4790213E-04 -5.9005343E-01 -5.9195232E-01 -3.6726962E-01 -1.8855466E-01 15 1.3556454E-04 -3.0753126E-01 -2.9390487E-01 -1.9934893E-01 -1.0514414E-01 16 4.0515717E-05 -2.2522593E-02 7.6636358E-01 8.4972213E-01 5.0988134E-01 17 -1.2949409E-04 -2.3682734E-03 5.9536925E-01 8.3002199E-01 5.4086713E-01 18 1.1170766E-04 1.4459313E-03 4.6920898E-02 -8.6042953E-01 -8.1984502E-01 19 -6.7967026E-05 -6.5390706E-04 7.7765310E-03 -7.7610680E-01 -1.1362426E+00 20 3.7632679E-05 3.2724351E-04 -3.9546649E-03 -3.8409413E-02 9.4570974E-01 21 -1.9821512E-05 -1.7263244E-04 1.8616612E-03 -7.8230409E-03 7.8965939E-01 22 8.5761627E-06 7.2664357E-05 -8.2917711E-04 3.4326767E-03 5.0090140E-03 23 -3.1376702E-06 -2.6011024E-05 3.1413939E-04 -1.2459772E-03 1.0407138E-02 24 1.0781812E-06 8.9665246E-06 -1.0668637E-04 4.4900282E-04 -3.6096273E-03 25 -3.6179399E-07 -3.0055845E-06 3.5872189E-05 -1.5145367E-04 1.2333923E-03 6 7 1 9.4674613E-06 2.9318515E-06 2 2.3279322E-05 7.2093039E-06 3 4.9631623E-05 1.5369578E-05 4 9.9897789E-05 3.0937880E-05 5 2.0046928E-04 6.2078808E-05 6 4.0365874E-04 1.2501757E-04 7 8.2483560E-04 2.5541584E-04 8 1.7130198E-03 5.3058692E-04 9 3.5372036E-03 1.0952623E-03 10 6.8178049E-03 2.1121339E-03 11 1.0608218E-02 3.2840570E-03 12 7.2627730E-03 2.2538489E-03 13 -2.4183158E-02 -7.5114853E-03 14 -8.4172209E-02 -2.6084752E-02 15 -4.5474236E-02 -1.4210938E-02 16 2.3106821E-01 7.2338760E-02 17 2.6261716E-01 8.1926504E-02 18 -4.3682787E-01 -1.3812622E-01 19 -6.4217383E-01 -2.1075592E-01 20 7.4439012E-01 2.5933519E-01 21 1.0113132E+00 3.7650280E-01 22 -9.1542162E-01 -4.2528617E-01 23 -7.2490335E-01 -5.8242115E-01 24 9.5823881E-03 5.4647680E-01 25 -7.6748407E-03 7.4913784E-01 Small component for kappa = -1 1 2 3 4 5 1 -4.8085381E-04 -1.9661577E-04 -9.5686317E-05 -4.9407817E-05 -2.4115973E-05 2 -1.6430554E-03 -6.7232200E-04 -3.2716737E-04 -1.6901569E-04 -8.2501272E-05 3 -3.3649226E-03 -1.3773263E-03 -6.7044867E-04 -3.4617415E-04 -1.6896829E-04 4 -6.5175673E-03 -2.6730987E-03 -1.3012411E-03 -6.7238050E-04 -3.2822108E-04 5 -1.1764007E-02 -4.8314572E-03 -2.3534068E-03 -1.2151721E-03 -5.9314436E-04 6 -2.0545909E-02 -8.4808929E-03 -4.1330386E-03 -2.1365692E-03 -1.0430603E-03 7 -3.4460775E-02 -1.4319520E-02 -6.9910113E-03 -3.6112854E-03 -1.7629631E-03 8 -5.5507923E-02 -2.3465068E-02 -1.1487204E-02 -5.9462809E-03 -2.9039044E-03 9 -8.3183517E-02 -3.6281632E-02 -1.7885157E-02 -9.2594384E-03 -4.5231501E-03 10 -1.0712381E-01 -5.0081286E-02 -2.5016372E-02 -1.3022810E-02 -6.3689843E-03 11 -1.0221511E-01 -5.3622468E-02 -2.7495667E-02 -1.4364023E-02 -7.0348346E-03 12 -5.3794621E-02 -2.7416715E-02 -1.3880536E-02 -7.2964165E-03 -3.5743897E-03 13 -8.9592398E-03 3.1228207E-02 2.4535143E-02 1.4398860E-02 7.2628895E-03 14 -1.0306566E-04 5.6621680E-02 5.6032857E-02 3.4673494E-02 1.7788928E-02 15 -6.1659130E-06 2.0821497E-02 1.9869914E-02 1.3510159E-02 7.1316832E-03 16 -5.5523112E-06 1.0838178E-03 -3.6183814E-02 -3.9978529E-02 -2.3970825E-02 17 7.2040938E-06 8.0763869E-05 -2.0130584E-02 -2.8003769E-02 -1.8246038E-02 18 -4.5014434E-06 -3.4791091E-05 -1.1209428E-03 2.0519998E-02 1.9532007E-02 19 2.1828472E-06 1.1069100E-05 -1.3393365E-04 1.3134247E-02 1.9215994E-02 20 -9.5812122E-07 -3.7509575E-06 4.7021031E-05 4.4623888E-04 -1.0963743E-02 21 4.1112503E-07 1.3321278E-06 -1.5292730E-05 6.1891346E-05 -6.2590825E-03 22 -1.5154135E-07 -3.5926328E-07 4.5460476E-06 -1.7857606E-05 -2.5962047E-05 23 4.9204969E-08 7.6783531E-08 -1.1087411E-06 4.0642186E-06 -3.4198623E-05 24 -1.5413119E-08 -1.2751791E-08 2.1765049E-07 -7.9494586E-07 6.4822935E-06 25 5.2923589E-09 2.0235451E-09 -4.8803495E-08 1.6212186E-07 -1.3551678E-06 6 7 1 -1.0569853E-05 -3.2730634E-06 2 -3.6136744E-05 -1.1191581E-05 3 -7.4066565E-05 -2.2934923E-05 4 -1.4374060E-04 -4.4518284E-05 5 -2.6005118E-04 -8.0522780E-05 6 -4.5671685E-04 -1.4145703E-04 7 -7.7312046E-04 -2.3938185E-04 8 -1.2713111E-03 -3.9378157E-04 9 -1.9844629E-03 -6.1442868E-04 10 -2.7877198E-03 -8.6362453E-04 11 -3.0926663E-03 -9.5738064E-04 12 -1.5527263E-03 -4.8181948E-04 13 3.1789414E-03 9.8744695E-04 14 7.9400609E-03 2.4605209E-03 15 3.0871730E-03 9.6467166E-04 16 -1.0860813E-02 -3.4000486E-03 17 -8.8580974E-03 -2.7634079E-03 18 1.0404676E-02 3.2898375E-03 19 1.0859998E-02 3.5641028E-03 20 -8.6279159E-03 -3.0057456E-03 21 -8.0143057E-03 -2.9836134E-03 22 4.7754316E-03 2.2184647E-03 23 2.3770569E-03 1.9097948E-03 24 -1.7135515E-05 -9.7772934E-04 25 8.3764743E-06 -8.1794019E-04 Large component for kappa = 1 1 2 3 4 5 1 1.8781908E-04 9.7034499E-05 5.0054663E-05 2.3670664E-05 9.6636324E-06 2 5.5106905E-04 2.8474565E-04 1.4688895E-04 6.9468885E-05 2.8360175E-05 3 1.2971472E-03 6.7054705E-04 3.4594846E-04 1.6359545E-04 6.6790262E-05 4 2.8240104E-03 1.4609818E-03 7.5388269E-04 3.5660197E-04 1.4557659E-04 5 5.9886800E-03 3.1050732E-03 1.6031739E-03 7.5811034E-04 3.0954716E-04 6 1.2780305E-02 6.6546011E-03 3.4392411E-03 1.6281084E-03 6.6460672E-04 7 2.8153616E-02 1.4802016E-02 7.6690210E-03 3.6274395E-03 1.4817738E-03 8 6.4049348E-02 3.4201534E-02 1.7786109E-02 8.4409034E-03 3.4456077E-03 9 1.4240501E-01 7.8296459E-02 4.1025065E-02 1.9436307E-02 7.9481926E-03 10 2.7325478E-01 1.5581021E-01 8.2401370E-02 3.9354022E-02 1.6067488E-02 11 3.7131042E-01 2.1425565E-01 1.1358390E-01 5.3679691E-02 2.2007222E-02 12 2.6240462E-01 4.4605859E-02 8.5397823E-04 -1.5879199E-03 -1.0896378E-03 13 5.9928150E-02 -4.2073826E-01 -3.4681166E-01 -1.8713680E-01 -7.7881840E-02 14 7.8240694E-04 -5.2955113E-01 -4.4021373E-01 -2.2615086E-01 -9.5519195E-02 15 4.5906409E-04 -1.5258842E-01 3.0292305E-01 2.4235433E-01 1.1323937E-01 16 -2.8953593E-04 -5.6168005E-03 7.3053798E-01 6.5089350E-01 2.9914155E-01 17 1.0177670E-04 -7.5888152E-04 2.1566115E-01 -1.4981565E-01 -1.0940867E-01 18 -3.8322673E-05 3.3670764E-04 4.4529123E-03 -8.4367971E-01 -6.1344667E-01 19 1.9900102E-05 -8.4054657E-05 9.2657043E-04 -2.4509566E-01 6.6266916E-02 20 -6.8785704E-06 3.1713387E-05 -3.2426823E-04 -1.3464697E-03 8.3799696E-01 21 1.8693032E-06 -8.6359776E-06 7.6350346E-05 -1.0955813E-03 2.7127228E-01 Small component for kappa = 1 1 2 3 4 5 1 -7.0294559E-05 -3.6349050E-05 -1.8755162E-05 -8.8655282E-06 -3.6200996E-06 2 -2.2484908E-04 -1.1632738E-04 -6.0024216E-05 -2.8406679E-05 -1.1594299E-05 3 -5.4685431E-04 -2.8355693E-04 -1.4641022E-04 -6.9195535E-05 -2.8259809E-05 4 -1.2316927E-03 -6.3988406E-04 -3.3050086E-04 -1.5651953E-04 -6.3876622E-05 5 -2.6889674E-03 -1.4039344E-03 -7.2613957E-04 -3.4317455E-04 -1.4019185E-04 6 -5.7710973E-03 -3.0275714E-03 -1.5674113E-03 -7.4307205E-04 -3.0323947E-04 7 -1.2021957E-02 -6.3714661E-03 -3.3075966E-03 -1.5639252E-03 -6.3912510E-04 8 -2.3580656E-02 -1.2666666E-02 -6.5958173E-03 -3.1332535E-03 -1.2787853E-03 9 -4.1245358E-02 -2.2795584E-02 -1.1958668E-02 -5.6648782E-03 -2.3170996E-03 10 -5.8467510E-02 -3.3533806E-02 -1.7756513E-02 -8.4854301E-03 -3.4642684E-03 11 -5.6699559E-02 -3.3079921E-02 -1.7586642E-02 -8.3154214E-03 -3.4099672E-03 12 -2.7717130E-02 -4.7745681E-03 -1.1183076E-04 1.5314854E-04 1.1025546E-04 13 -3.5870997E-03 3.2787364E-02 2.6893824E-02 1.4499441E-02 6.0331534E-03 14 6.0506231E-04 2.9428976E-02 2.4441910E-02 1.2561148E-02 5.3055766E-03 15 3.9811780E-04 6.0222439E-03 -1.1825788E-02 -9.4676522E-03 -4.4247604E-03 16 2.4202513E-04 1.5611497E-04 -2.0241191E-02 -1.8040819E-02 -8.2918612E-03 17 1.5343564E-04 1.3900881E-05 -4.1747455E-03 2.9170524E-03 2.1278148E-03 18 8.4157514E-05 -4.6507720E-06 -4.4374470E-05 1.1227629E-02 8.1618796E-03 19 5.9218704E-05 4.4877809E-07 2.0578159E-06 2.1863504E-03 -5.8910708E-04 20 2.3275292E-05 -2.4026462E-07 5.9537082E-06 8.1317367E-06 -4.7462948E-03 21 2.4519633E-05 -7.2674662E-08 4.0290582E-06 4.3394796E-06 -9.3916646E-04 Large component for kappa = -2 1 2 3 4 5 1 5.3725182E-07 2.9004725E-07 1.5117697E-07 7.0558354E-08 2.7556858E-08 2 3.1816032E-06 1.7156627E-06 8.9261646E-07 4.2102747E-07 1.6403147E-07 3 1.6829108E-05 9.1079675E-06 4.7488338E-06 2.2208945E-06 8.6703370E-07 4 8.2095655E-05 4.4474243E-05 2.3170225E-05 1.0916526E-05 4.2546965E-06 5 3.8178543E-04 2.0782444E-04 1.0849930E-04 5.0809143E-05 1.9832918E-05 6 1.7005765E-03 9.2875102E-04 4.8488809E-04 2.2840245E-04 8.9043618E-05 7 7.0592942E-03 3.8859648E-03 2.0342870E-03 9.5381012E-04 3.7232115E-04 8 2.6301430E-02 1.4643044E-02 7.6825350E-03 3.6222042E-03 1.4125864E-03 9 8.3689065E-02 4.7793924E-02 2.5255598E-02 1.1869003E-02 4.6354036E-03 10 2.1120429E-01 1.2554598E-01 6.7000751E-02 3.1747463E-02 1.2390534E-02 11 3.6791820E-01 2.3084504E-01 1.2517487E-01 5.9072808E-02 2.3113114E-02 12 3.4778636E-01 1.7515252E-01 8.6049253E-02 4.0475762E-02 1.5664228E-02 13 1.2087227E-01 -2.7145315E-01 -2.3261467E-01 -1.2487795E-01 -4.9726240E-02 14 3.9604224E-03 -5.9936863E-01 -5.3054596E-01 -2.7795716E-01 -1.1170022E-01 15 1.9877523E-03 -2.6254848E-01 4.3571146E-02 6.1911860E-02 2.9990131E-02 16 -1.2733299E-03 -1.8518367E-02 7.5299974E-01 6.4554093E-01 2.8214630E-01 17 6.3863639E-04 -1.4513683E-03 3.6408079E-01 1.5968295E-01 5.8656652E-02 18 -3.0503339E-04 7.6444119E-04 1.6867182E-02 -8.3007911E-01 -5.4136931E-01 19 1.4153492E-04 -2.5467464E-04 2.6125109E-03 -4.0833845E-01 -2.0113343E-01 20 -5.2344033E-05 1.0073213E-04 -1.0387109E-03 -1.1115850E-02 7.5453340E-01 21 1.4394133E-05 -2.7991428E-05 2.8161218E-04 -1.9352620E-03 4.7106353E-01 Small component for kappa = -2 1 2 3 4 5 1 -9.9974250E-07 -5.4136460E-07 -2.8311711E-07 -1.2975786E-07 -5.0896001E-08 2 -6.0003839E-06 -3.2215421E-06 -1.6714207E-06 -7.9738310E-07 -3.0981915E-07 3 -2.8864201E-05 -1.5591012E-05 -8.1334648E-06 -3.7762565E-06 -1.4766412E-06 4 -1.2249534E-04 -6.5931610E-05 -3.4273207E-05 -1.6207168E-05 -6.3102777E-06 5 -4.6436689E-04 -2.5085305E-04 -1.3075860E-04 -6.1066944E-05 -2.3846931E-05 6 -1.5849985E-03 -8.5646036E-04 -4.4589049E-04 -2.1014170E-04 -8.1891090E-05 7 -4.7895767E-03 -2.6053688E-03 -1.3600488E-03 -6.3682495E-04 -2.4858302E-04 8 -1.2584245E-02 -6.9173878E-03 -3.6177601E-03 -1.7049456E-03 -6.6473644E-04 9 -2.7848478E-02 -1.5707733E-02 -8.2759426E-03 -3.8857798E-03 -1.5174067E-03 10 -4.8749861E-02 -2.8653636E-02 -1.5251304E-02 -7.2226183E-03 -2.8184314E-03 11 -5.9169781E-02 -3.6781833E-02 -1.9907037E-02 -9.3899421E-03 -3.6736509E-03 12 -3.9240801E-02 -1.9722801E-02 -9.7163853E-03 -4.5738008E-03 -1.7705692E-03 13 -9.5473772E-03 2.0997359E-02 1.7956803E-02 9.6365457E-03 3.8367666E-03 14 -2.2464196E-04 3.3260174E-02 2.9383363E-02 1.5389580E-02 6.1841124E-03 15 -7.8102973E-05 1.0356538E-02 -1.6769452E-03 -2.4062921E-03 -1.1669803E-03 16 3.5092327E-05 5.1562836E-04 -2.0896979E-02 -1.7904631E-02 -7.8247994E-03 17 -1.2212153E-05 2.8276527E-05 -7.0917465E-03 -3.1126061E-03 -1.1442550E-03 18 3.9201660E-06 -1.0167496E-05 -2.2443610E-04 1.1043727E-02 7.2017038E-03 19 -1.1901542E-06 2.2619070E-06 -2.3366121E-05 3.6401712E-03 1.7930171E-03 20 2.6629620E-07 -5.6594010E-07 5.9115318E-06 6.2964310E-05 -4.2740038E-03 21 -4.0304596E-08 9.5278801E-08 -9.8302736E-07 6.7076567E-06 -1.6318442E-03 Large component for kappa = 2 1 2 3 4 1 5.4045345E-04 2.9925892E-04 1.2915097E-04 3.2725735E-05 2 1.0754462E-03 5.9731987E-04 2.5419116E-04 6.4721440E-05 3 5.1606913E-03 2.8780516E-03 1.2470013E-03 3.1581238E-04 4 1.9291464E-02 1.0836428E-02 4.6436110E-03 1.1810574E-03 5 6.8738917E-02 3.9145117E-02 1.7002014E-02 4.3119851E-03 6 1.8881621E-01 1.0935524E-01 4.7215471E-02 1.2016627E-02 7 3.5597756E-01 2.0344525E-01 8.8679999E-02 2.2479180E-02 8 3.7860976E-01 1.6396758E-01 6.2416640E-02 1.5702181E-02 9 1.7355022E-01 -1.9582752E-01 -1.2018757E-01 -3.2294931E-02 10 2.3168704E-02 -5.2858460E-01 -3.0836838E-01 -8.0740932E-02 11 8.0971354E-04 -3.5988005E-01 -8.8078311E-02 -1.8880956E-02 12 -7.4508806E-05 -6.2708543E-02 4.7518632E-01 1.5780262E-01 13 5.6555178E-05 1.7097084E-03 5.3416393E-01 1.6051962E-01 14 -2.5297005E-05 -8.3904718E-04 1.5088997E-01 -1.1314934E-01 15 1.0124622E-05 3.2888221E-04 2.9707586E-03 -5.3056318E-01 16 -2.4505620E-06 -7.5571129E-05 8.3062673E-04 -5.5916424E-01 Small component for kappa = 2 1 2 3 4 1 -1.9117317E-04 -1.0610141E-04 -4.6184603E-05 -1.1673344E-05 2 -4.8409051E-04 -2.6905623E-04 -1.1392745E-04 -2.9057372E-05 3 -1.7077178E-03 -9.5336123E-04 -4.1424658E-04 -1.0482589E-04 4 -5.1925629E-03 -2.9178349E-03 -1.2494146E-03 -3.1786629E-04 5 -1.3449329E-02 -7.6612373E-03 -3.3288074E-03 -8.4415521E-04 6 -2.6570831E-02 -1.5397558E-02 -6.6480418E-03 -1.6920732E-03 7 -3.5647571E-02 -2.0399392E-02 -8.8951600E-03 -2.2548372E-03 8 -2.7114864E-02 -1.1788291E-02 -4.4946348E-03 -1.1310323E-03 9 -8.8257672E-03 1.0031034E-02 6.1531230E-03 1.6533570E-03 10 -8.0359937E-04 1.9236461E-02 1.1222452E-02 2.9384199E-03 11 3.1519554E-06 9.2878364E-03 2.2781175E-03 4.8884504E-04 12 8.9542012E-06 1.1053834E-03 -8.4128294E-03 -2.7937101E-03 13 3.4281244E-06 -2.2292775E-05 -6.4642439E-03 -1.9426829E-03 14 1.3488056E-06 5.7069643E-06 -1.2018894E-03 9.0152497E-04 15 5.3459240E-07 -1.8697983E-06 -1.4656058E-05 2.6574420E-03 16 1.4869227E-07 9.6764927E-08 -2.2022553E-06 1.5281708E-03 Large component for kappa = -3 1 2 3 4 1 1.2915747E-04 7.1695577E-05 3.1095101E-05 7.6901041E-06 2 5.3909280E-04 3.0040448E-04 1.2620053E-04 3.1606686E-05 3 3.0141571E-03 1.6833053E-03 7.2705350E-04 1.8021466E-04 4 1.4447875E-02 8.1294825E-03 3.4590946E-03 8.6303486E-04 5 5.7867825E-02 3.2980166E-02 1.4232986E-02 3.5374417E-03 6 1.7253996E-01 1.0025377E-01 4.3042111E-02 1.0740998E-02 7 3.4522974E-01 1.9931719E-01 8.6438379E-02 2.1483748E-02 8 3.9131046E-01 1.8250348E-01 7.1652267E-02 1.7755116E-02 9 1.9279285E-01 -1.5851239E-01 -1.0019854E-01 -2.6509078E-02 10 2.8633641E-02 -5.2040689E-01 -3.0178109E-01 -7.7409097E-02 11 9.0537210E-04 -3.8946402E-01 -1.2588769E-01 -2.9376351E-02 12 1.1685103E-05 -7.5340024E-02 4.3815406E-01 1.4187183E-01 13 1.9221237E-05 1.7289722E-03 5.5871719E-01 1.6831884E-01 14 -1.1811540E-05 -1.0878094E-03 1.7497081E-01 -7.7802412E-02 15 5.3454996E-06 4.1620000E-04 5.0862548E-03 -5.1491979E-01 16 -1.2516939E-06 -9.5685427E-05 9.2773067E-04 -5.9378899E-01 Small component for kappa = -3 1 2 3 4 1 -9.9775606E-05 -5.5220310E-05 -2.4056497E-05 -5.9373131E-06 2 -3.2108277E-04 -1.7841311E-04 -7.4702907E-05 -1.8727384E-05 3 -1.2583916E-03 -7.0062059E-04 -3.0272800E-04 -7.4999825E-05 4 -4.2571600E-03 -2.3886249E-03 -1.0153825E-03 -2.5334824E-04 5 -1.1864945E-02 -6.7444924E-03 -2.9094077E-03 -7.2300616E-04 6 -2.4786299E-02 -1.4369729E-02 -6.1661808E-03 -1.5386803E-03 7 -3.4985728E-02 -2.0165620E-02 -8.7426993E-03 -2.1728351E-03 8 -2.8247716E-02 -1.3172985E-02 -5.1742358E-03 -1.2822420E-03 9 -9.9375304E-03 8.1201713E-03 5.1330567E-03 1.3580670E-03 10 -1.0463643E-03 1.8958662E-02 1.0990189E-02 2.8189403E-03 11 -2.3413448E-05 1.0062248E-02 3.2536404E-03 7.5941889E-04 12 -2.1250335E-07 1.3350933E-03 -7.7589514E-03 -2.5121617E-03 13 -2.2983841E-07 -2.0896985E-05 -6.7629223E-03 -2.0372963E-03 14 9.2759304E-08 8.6550457E-06 -1.3943524E-03 6.1990232E-04 15 -2.6255311E-08 -2.0793268E-06 -2.5480345E-05 2.5791243E-03 16 3.2814699E-09 2.6002525E-07 -2.5349901E-06 1.6228214E-03 Large component for kappa = 3 1 2 1 1.0775170E-03 2.9730267E-04 2 4.0701255E-03 1.0972753E-03 3 2.1879520E-02 6.0402244E-03 4 7.5186929E-02 2.0517245E-02 5 1.9447351E-01 5.3699515E-02 6 3.4475752E-01 8.9096811E-02 7 3.7685378E-01 8.1775283E-02 8 2.2250309E-01 -4.7834100E-02 9 5.1263324E-02 -2.5223741E-01 10 9.5870920E-04 -4.1493951E-01 11 4.9311030E-04 -3.8252626E-01 12 -1.3489215E-04 -2.1996524E-01 Small component for kappa = 3 1 2 1 -2.8162004E-04 -7.7893286E-05 2 -8.2394563E-04 -2.2191571E-04 3 -3.1535253E-03 -8.7092056E-04 4 -7.7367184E-03 -2.1110402E-03 5 -1.4338013E-02 -3.9598509E-03 6 -1.8121739E-02 -4.6842475E-03 7 -1.4003051E-02 -3.0399550E-03 8 -5.8032421E-03 1.2469732E-03 9 -9.1251714E-04 4.5005278E-03 10 -1.0977659E-05 4.9610132E-03 11 -3.5400360E-06 2.9068447E-03 12 6.3983057E-07 1.0222515E-03 Large component for kappa = -4 1 2 1 8.0983301E-04 2.2127175E-04 2 3.5569427E-03 9.4313743E-04 3 1.9899131E-02 5.4232572E-03 4 7.1452645E-02 1.9215399E-02 5 1.8847433E-01 5.1390488E-02 6 3.4030158E-01 8.7058060E-02 7 3.8044715E-01 8.2988754E-02 8 2.3017597E-01 -3.9988337E-02 9 5.5124703E-02 -2.4242538E-01 10 1.2356723E-03 -4.0970019E-01 11 5.1923905E-04 -3.8735213E-01 12 -1.4240748E-04 -2.3781098E-01 Small component for kappa = -4 1 2 1 -2.4108392E-04 -6.5908786E-05 2 -7.4715526E-04 -1.9795222E-04 3 -2.9381097E-03 -8.0060423E-04 4 -7.4178210E-03 -1.9941993E-03 5 -1.3967575E-02 -3.8077431E-03 6 -1.7932031E-02 -4.5867799E-03 7 -1.4159510E-02 -3.0886593E-03 8 -6.0113586E-03 1.0429042E-03 9 -9.8411660E-04 4.3264352E-03 10 -1.4827902E-05 4.8990496E-03 11 -3.9292992E-06 2.9437182E-03 12 6.5652412E-07 1.1052459E-03 Pa. Basis set ATOMIC WEIGHT = 231.0 WEIGHTED AVERAGE ENERGY (A.U.) -2.727437880829D+04 Family set (25,21,16:9,12:10) -2.727435803651E+04 20.8 mH s 5.501607332E+07 1.395043443E+07 4.394361026E+06 1.496871329E+06 5.434132951E+05 2.061227585E+05 8.121897573E+04 3.290398327E+04 1.359319727E+04 5.722499321E+03 2.468791112E+03 1.095219681E+03 4.974467869E+02 2.348506661E+02 1.146377566E+02 5.756969497E+01 2.922544153E+01 1.468311771E+01 7.387855044E+00 3.486670339E+00 1.628697812E+00 7.009826116E-01 2.758996267E-01 8.189166046E-02 3.044002559E-02 p 2.447579219E+07 4.996620972E+06 1.230072599E+06 3.415563341E+05 1.042354320E+05 3.451735493E+04 1.234775555E+04 4.763555110E+03 1.971431171E+03 8.663717834E+02 3.995301746E+02 1.912524664E+02 9.241172240E+01 4.661075415E+01 2.345812539E+01 1.167271299E+01 5.732002107E+00 2.661362405E+00 1.174654608E+00 4.845925804E-01 1.811945354E-01 D 1.359319727E+04 5.722499321E+03 2.468791112E+03 1.095219681E+03 4.974467869E+02 2.348506661E+02 1.146377566E+02 5.756969497E+01 2.922544153E+01 1.468311771E+01 7.387855044E+00 3.486670339E+00 1.628697812E+00 7.009826116E-01 2.758996267E-01 8.189166046E-02 f 8.663717834E+02 3.995301746E+02 1.912524664E+02 9.241172240E+01 4.661075415E+01 2.345812539E+01 1.167271299E+01 5.732002107E+00 2.661362405E+00 1.174654608E+00 4.845925804E-01 1.811945354E-01 Large component for kappa = -1 1 2 3 4 5 1 4.5228882E-04 1.8653810E-04 9.0944708E-05 4.7095516E-05 2.3160249E-05 2 1.0994055E-03 4.5567890E-04 2.2233661E-04 1.1517325E-04 5.6642034E-05 3 2.3110654E-03 9.6344835E-04 4.7058722E-04 2.4379001E-04 1.1990388E-04 4 4.5643841E-03 1.9212643E-03 9.3983786E-04 4.8719946E-04 2.3964535E-04 5 8.9590043E-03 3.8167763E-03 1.8711229E-03 9.7013010E-04 4.7725866E-04 6 1.7540942E-02 7.6026914E-03 3.7369393E-03 1.9397924E-03 9.5445894E-04 7 3.4694385E-02 1.5348177E-02 7.5721160E-03 3.9313990E-03 1.9348840E-03 8 6.9133420E-02 3.1482053E-02 1.5602586E-02 8.1179316E-03 3.9965866E-03 9 1.3494572E-01 6.3971163E-02 3.1952803E-02 1.6636096E-02 8.1945018E-03 10 2.3678797E-01 1.2060677E-01 6.1027392E-02 3.1938319E-02 1.5746322E-02 11 3.1852418E-01 1.8090689E-01 9.3696246E-02 4.9177695E-02 2.4284164E-02 12 2.4178150E-01 1.2791442E-01 6.3992365E-02 3.3596491E-02 1.6546500E-02 13 5.9068369E-02 -2.3377417E-01 -1.8745414E-01 -1.1074623E-01 -5.6310262E-02 14 9.4558727E-04 -5.8903368E-01 -5.9186458E-01 -3.6840871E-01 -1.9077738E-01 15 1.7502824E-04 -3.0614582E-01 -2.8945529E-01 -1.9620015E-01 -1.0390857E-01 16 1.0006558E-05 -2.2320385E-02 7.6866513E-01 8.5736784E-01 5.1877513E-01 17 -1.0768587E-04 -2.3377555E-03 5.9202572E-01 8.2536046E-01 5.4492064E-01 18 9.7972182E-05 1.4319726E-03 4.5880675E-02 -8.7159537E-01 -8.4745596E-01 19 -6.0151041E-05 -6.4872156E-04 7.7694452E-03 -7.6931635E-01 -1.1364543E+00 20 3.3374452E-05 3.2190799E-04 -3.9598162E-03 -3.6583839E-02 9.8200014E-01 21 -1.7459914E-05 -1.6760244E-04 1.8367185E-03 -7.7871478E-03 7.7047473E-01 22 7.4769384E-06 6.9747719E-05 -8.0648131E-04 3.3608833E-03 2.3362044E-03 23 -2.7394027E-06 -2.4994080E-05 3.0608280E-04 -1.2185215E-03 1.0207740E-02 24 9.4529766E-07 8.6444297E-06 -1.0435198E-04 4.3904999E-04 -3.5345911E-03 25 -3.1786892E-07 -2.9035501E-06 3.5155917E-05 -1.4835396E-04 1.2086016E-03 6 7 1 1.0217261E-05 3.1183518E-06 2 2.4984890E-05 7.6256956E-06 3 5.2901469E-05 1.6145631E-05 4 1.0570311E-04 3.2262615E-05 5 2.1060353E-04 6.4275862E-05 6 4.2095729E-04 1.2848967E-04 7 8.5409531E-04 2.6066266E-04 8 1.7624113E-03 5.3798324E-04 9 3.6192499E-03 1.1045296E-03 10 6.9421726E-03 2.1194677E-03 11 1.0746315E-02 3.2791261E-03 12 7.2370677E-03 2.2124419E-03 13 -2.4857840E-02 -7.6067714E-03 14 -8.5709403E-02 -2.6186700E-02 15 -4.5366771E-02 -1.3954573E-02 16 2.3735716E-01 7.3201020E-02 17 2.6625862E-01 8.1986574E-02 18 -4.5511683E-01 -1.4215577E-01 19 -6.5307854E-01 -2.1114053E-01 20 7.9724600E-01 2.7369466E-01 21 9.8342996E-01 3.6200820E-01 22 -9.5844392E-01 -4.4361196E-01 23 -6.8776650E-01 -5.5375602E-01 24 1.3234319E-02 5.6221687E-01 25 -8.2472206E-03 7.3080988E-01 Small component for kappa = -1 1 2 3 4 5 1 -5.0188899E-04 -2.0629718E-04 -1.0052893E-04 -5.2041994E-05 -2.5591889E-05 2 -1.7096989E-03 -7.0326840E-04 -3.4267096E-04 -1.7747987E-04 -8.7276470E-05 3 -3.4802167E-03 -1.4320362E-03 -6.9799340E-04 -3.6132422E-04 -1.7768540E-04 4 -6.7072083E-03 -2.7653926E-03 -1.3479200E-03 -6.9829309E-04 -3.4339724E-04 5 -1.2045819E-02 -4.9733008E-03 -2.4256868E-03 -1.2557176E-03 -6.1754118E-04 6 -2.0950890E-02 -8.6932813E-03 -4.2420320E-03 -2.1985599E-03 -1.0812628E-03 7 -3.5013086E-02 -1.4623381E-02 -7.1486526E-03 -3.7022120E-03 -1.8209681E-03 8 -5.6249989E-02 -2.3892566E-02 -1.1710995E-02 -6.0776718E-03 -2.9899609E-03 9 -8.4154681E-02 -3.6853957E-02 -1.8188566E-02 -9.4405019E-03 -4.6464579E-03 10 -1.0831061E-01 -5.0754369E-02 -2.5375598E-02 -1.3242790E-02 -6.5239712E-03 11 -1.0347263E-01 -5.4198410E-02 -2.7799853E-02 -1.4557080E-02 -7.1839504E-03 12 -5.4701482E-02 -2.7513848E-02 -1.3874288E-02 -7.3018531E-03 -3.5993373E-03 13 -9.2048156E-03 3.1854078E-02 2.5105518E-02 1.4781677E-02 7.5090230E-03 14 -1.0464666E-04 5.7365298E-02 5.6837417E-02 3.5283085E-02 1.8258043E-02 15 -9.2447803E-06 2.1038705E-02 1.9866871E-02 1.3502826E-02 7.1582889E-03 16 -4.0377278E-06 1.0903346E-03 -3.6818330E-02 -4.0918511E-02 -2.4739000E-02 17 6.5210501E-06 8.0854313E-05 -2.0309859E-02 -2.8252102E-02 -1.8650491E-02 18 -4.2326615E-06 -3.4939459E-05 -1.1123796E-03 2.1095784E-02 2.0489757E-02 19 2.0899172E-06 1.1134328E-05 -1.3603805E-04 1.3227577E-02 1.9526754E-02 20 -9.2788745E-07 -3.7415494E-06 4.7950889E-05 4.3258843E-04 -1.1585971E-02 21 3.9842127E-07 1.3091086E-06 -1.5374051E-05 6.2708298E-05 -6.2160146E-03 22 -1.4683571E-07 -3.4643953E-07 4.4928719E-06 -1.7733673E-05 -1.2182162E-05 23 4.8321865E-08 7.3390660E-08 -1.0966648E-06 4.0233120E-06 -3.3960525E-05 24 -1.5359164E-08 -1.1954959E-08 2.1623724E-07 -7.8551221E-07 6.4173518E-06 25 5.3193126E-09 1.7990387E-09 -4.8684538E-08 1.6028270E-07 -1.3414738E-06 6 7 1 -1.1292376E-05 -3.4463406E-06 2 -3.8489029E-05 -1.1747717E-05 3 -7.8412083E-05 -2.3930276E-05 4 -1.5141494E-04 -4.6216639E-05 5 -2.7256573E-04 -8.3181025E-05 6 -4.7669044E-04 -1.4550599E-04 7 -8.0390333E-04 -2.4532689E-04 8 -1.3179968E-03 -4.0232792E-04 9 -2.0521419E-03 -6.2623809E-04 10 -2.8753950E-03 -8.7785925E-04 11 -3.1788033E-03 -9.6994350E-04 12 -1.5754108E-03 -4.8159300E-04 13 3.3130199E-03 1.0138450E-03 14 8.2015043E-03 2.5057117E-03 15 3.1281678E-03 9.6214839E-04 16 -1.1316487E-02 -3.4899315E-03 17 -9.1117380E-03 -2.8057059E-03 18 1.1001181E-02 3.4360604E-03 19 1.1220944E-02 3.6276834E-03 20 -9.4040575E-03 -3.2283015E-03 21 -7.9323865E-03 -2.9199345E-03 22 5.0713015E-03 2.3471195E-03 23 2.2830937E-03 1.8381926E-03 24 -2.3924828E-05 -1.0167561E-03 25 9.0899732E-06 -8.0579543E-04 Large component for kappa = 1 1 2 3 4 5 1 1.9840586E-04 1.0265269E-04 5.3110775E-05 2.5336616E-05 1.0422500E-05 2 5.8094104E-04 3.0061506E-04 1.5553799E-04 7.4205929E-05 3.0524844E-05 3 1.3635240E-03 7.0588873E-04 3.6526945E-04 1.7425025E-04 7.1681433E-05 4 2.9606123E-03 1.5338628E-03 7.9385235E-04 3.7881012E-04 1.5582256E-04 5 6.2559255E-03 3.2484484E-03 1.6822195E-03 8.0248109E-04 3.3015097E-04 6 1.3293848E-02 6.9318965E-03 3.5932632E-03 1.7159989E-03 7.0585596E-04 7 2.9134335E-02 1.5342159E-02 7.9729534E-03 3.8043457E-03 1.5657520E-03 8 6.5892780E-02 3.5238448E-02 1.8380922E-02 8.8005188E-03 3.6202889E-03 9 1.4552377E-01 8.0160472E-02 4.2132991E-02 2.0136435E-02 8.2958734E-03 10 2.7698460E-01 1.5806878E-01 8.3841562E-02 4.0402426E-02 1.6626547E-02 11 3.7162105E-01 2.1380308E-01 1.1351133E-01 5.4069428E-02 2.2321582E-02 12 2.5688809E-01 3.3329460E-02 -7.0416371E-03 -5.6318178E-03 -2.7669842E-03 13 5.6238456E-02 -4.3601478E-01 -3.6132202E-01 -1.9713709E-01 -8.2846331E-02 14 4.8827730E-04 -5.1970729E-01 -4.2835497E-01 -2.2039794E-01 -9.3581107E-02 15 4.4177812E-04 -1.4182089E-01 3.3668007E-01 2.6936318E-01 1.2632945E-01 16 -2.7483855E-04 -4.8416789E-03 7.2474866E-01 6.5965297E-01 3.0788113E-01 17 9.5885804E-05 -6.0353824E-04 1.9499442E-01 -2.1803812E-01 -1.5496775E-01 18 -3.4391457E-05 2.7426436E-04 3.6172977E-03 -8.4494829E-01 -6.2182824E-01 19 1.8085823E-05 -6.0994924E-05 5.7615414E-04 -2.0415527E-01 1.4556995E-01 20 -6.5551931E-06 2.3434659E-05 -1.9433376E-04 4.9502790E-04 8.2683817E-01 21 1.7516785E-06 -6.2259014E-06 4.0248714E-05 -1.0033959E-03 2.3762011E-01 Small component for kappa = 1 1 2 3 4 5 1 -7.4880808E-05 -3.8778366E-05 -2.0068474E-05 -9.5696558E-06 -3.9371853E-06 2 -2.3897812E-04 -1.2381093E-04 -6.4076000E-05 -3.0590964E-05 -1.2581689E-05 3 -5.7926588E-04 -3.0082445E-04 -1.5579218E-04 -7.4276425E-05 -3.0563388E-05 4 -1.2996739E-03 -6.7614841E-04 -3.5027388E-04 -1.6734488E-04 -6.8821905E-05 5 -2.8233646E-03 -1.4765307E-03 -7.6600157E-04 -3.6519268E-04 -1.5030475E-04 6 -6.0280995E-03 -3.1670889E-03 -1.6445841E-03 -7.8655181E-04 -3.2347589E-04 7 -1.2493236E-02 -6.6336478E-03 -3.4543560E-03 -1.6476590E-03 -6.7837157E-04 8 -2.4384027E-02 -1.3119781E-02 -6.8527779E-03 -3.2843127E-03 -1.3509237E-03 9 -4.2402493E-02 -2.3484992E-02 -1.2359567E-02 -5.9061509E-03 -2.4337138E-03 10 -5.9642375E-02 -3.4245102E-02 -1.8187653E-02 -8.7700739E-03 -3.6090259E-03 11 -5.7082223E-02 -3.3225947E-02 -1.7693834E-02 -8.4325480E-03 -3.4820938E-03 12 -2.7228128E-02 -3.5498702E-03 7.5993375E-04 5.9982127E-04 2.9558861E-04 13 -3.2833995E-03 3.4140043E-02 2.8153760E-02 1.5347819E-02 6.4486664E-03 14 6.3622537E-04 2.9017254E-02 2.3900541E-02 1.2303569E-02 5.2243920E-03 15 4.0985604E-04 5.6229870E-03 -1.3213021E-02 -1.0576318E-02 -4.9610597E-03 16 2.4781307E-04 1.3480394E-04 -2.0169068E-02 -1.8365077E-02 -8.5722777E-03 17 1.5742036E-04 1.0488799E-05 -3.7852880E-03 4.2597265E-03 3.0248780E-03 18 8.7779918E-05 -3.9665913E-06 -3.2505153E-05 1.1249260E-02 8.2769013E-03 19 5.9731319E-05 9.8244519E-08 5.3314059E-06 1.8069097E-03 -1.2856057E-03 20 2.2906843E-05 -2.2912916E-07 5.1836216E-06 -2.3164443E-06 -4.6955043E-03 21 2.5260576E-05 -1.3654521E-07 4.2993858E-06 4.0283909E-06 -8.2465192E-04 Large component for kappa = -2 1 2 3 4 5 1 5.5790304E-07 3.0209019E-07 1.5803151E-07 7.4395141E-08 2.9168705E-08 2 3.2785179E-06 1.7721552E-06 9.2532542E-07 4.4065902E-07 1.7234490E-07 3 1.7255789E-05 9.3657382E-06 4.9010998E-06 2.3123716E-06 9.0626149E-07 4 8.3912499E-05 4.5572549E-05 2.3828459E-05 1.1333132E-05 4.4342218E-06 5 3.8893144E-04 2.1232787E-04 1.1125795E-04 5.2566982E-05 2.0598982E-05 6 1.7283189E-03 9.4641537E-04 4.9592093E-04 2.3580445E-04 9.2286788E-05 7 7.1639795E-03 3.9554723E-03 2.0783784E-03 9.8325661E-04 3.8531292E-04 8 2.6682196E-02 1.4897014E-02 7.8448842E-03 3.7336924E-03 1.4617398E-03 9 8.4831880E-02 4.8600266E-02 2.5779288E-02 1.2224572E-02 4.7929880E-03 10 2.1368774E-01 1.2738830E-01 6.8244456E-02 3.2646965E-02 1.2791588E-02 11 3.7014944E-01 2.3285562E-01 1.2673124E-01 6.0333762E-02 2.3700132E-02 12 3.4577452E-01 1.7083553E-01 8.3293095E-02 3.9510879E-02 1.5332585E-02 13 1.1720843E-01 -2.8566896E-01 -2.4546689E-01 -1.3329677E-01 -5.3323200E-02 14 3.0510743E-03 -5.9808699E-01 -5.3153789E-01 -2.8069335E-01 -1.1333146E-01 15 2.0934989E-03 -2.5137399E-01 7.1547566E-02 8.0518115E-02 3.8200027E-02 16 -1.3232005E-03 -1.6836097E-02 7.6147633E-01 6.6982266E-01 2.9529580E-01 17 6.6182028E-04 -1.1689688E-03 3.4327469E-01 1.0845157E-01 3.1368403E-02 18 -3.1110887E-04 6.4073998E-04 1.3325769E-02 -8.6118563E-01 -5.7193685E-01 19 1.4549990E-04 -2.0393658E-04 2.5217398E-03 -3.6282796E-01 -1.4090740E-01 20 -5.6184313E-05 8.3242511E-05 -1.0387931E-03 -3.3633335E-03 7.7398593E-01 21 1.5220115E-05 -2.2726335E-05 2.7846927E-04 -2.7214552E-03 4.3366932E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.0272827E-06 -5.5848936E-07 -2.9318245E-07 -1.3529100E-07 -5.3277379E-08 2 -6.1399933E-06 -3.3022299E-06 -1.7192839E-06 -8.2906071E-07 -3.2336101E-07 3 -2.9430989E-05 -1.5949008E-05 -8.3510739E-06 -3.9087610E-06 -1.5344538E-06 4 -1.2489158E-04 -6.7372254E-05 -3.5147332E-05 -1.6785013E-05 -6.5605053E-06 5 -4.7324186E-04 -2.5639976E-04 -1.3413997E-04 -6.3190800E-05 -2.4772587E-05 6 -1.6164242E-03 -8.7558475E-04 -4.5749209E-04 -2.1766839E-04 -8.5152981E-05 7 -4.8880280E-03 -2.6664775E-03 -1.3970484E-03 -6.5997928E-04 -2.5862524E-04 8 -1.2855290E-02 -7.0844891E-03 -3.7186763E-03 -1.7690802E-03 -6.9242334E-04 9 -2.8438758E-02 -1.6087568E-02 -8.5076710E-03 -4.0304904E-03 -1.5800759E-03 10 -4.9689588E-02 -2.9283220E-02 -1.5645171E-02 -7.4801426E-03 -2.9303553E-03 11 -5.9953527E-02 -3.7360452E-02 -2.0294167E-02 -9.6566422E-03 -3.7929647E-03 12 -3.9273076E-02 -1.9372888E-02 -9.4768892E-03 -4.4994632E-03 -1.7466616E-03 13 -9.3053619E-03 2.2208350E-02 1.9042442E-02 1.0336803E-02 4.1345193E-03 14 -1.7444331E-04 3.3345068E-02 2.9575926E-02 1.5613811E-02 6.3037834E-03 15 -8.2694511E-05 9.9627571E-03 -2.7892206E-03 -3.1509850E-03 -1.4959351E-03 16 3.6645323E-05 4.7119438E-04 -2.1226462E-02 -1.8660744E-02 -8.2258921E-03 17 -1.2708688E-05 2.2696442E-05 -6.7109123E-03 -2.1236031E-03 -6.1573066E-04 18 4.0017792E-06 -8.4475715E-06 -1.7729817E-04 1.1462370E-02 7.6114711E-03 19 -1.2134159E-06 1.7609658E-06 -2.2404516E-05 3.2088348E-03 1.2462697E-03 20 2.8685311E-07 -4.5456860E-07 5.9387737E-06 1.9100594E-05 -4.3958211E-03 21 -4.2775800E-08 7.3348528E-08 -9.7769876E-07 9.4534138E-06 -1.5061205E-03 Large component for kappa = 2 1 2 3 4 1 5.4831357E-04 3.0519659E-04 1.3353273E-04 3.3906248E-05 2 1.0821929E-03 6.0417353E-04 2.6071030E-04 6.6523744E-05 3 5.1795767E-03 2.9037687E-03 1.2755745E-03 3.2371456E-04 4 1.9290551E-02 1.0892313E-02 4.7327520E-03 1.2063189E-03 5 6.8678969E-02 3.9316358E-02 1.7315003E-02 4.4005617E-03 6 1.8866346E-01 1.0982777E-01 4.8084457E-02 1.2264619E-02 7 3.5595206E-01 2.0448184E-01 9.0377118E-02 2.2956823E-02 8 3.7876454E-01 1.6451506E-01 6.3322666E-02 1.5952186E-02 9 1.7359730E-01 -1.9776572E-01 -1.2359963E-01 -3.3353316E-02 10 2.3036782E-02 -5.3070345E-01 -3.1530632E-01 -8.2849228E-02 11 8.0668046E-04 -3.5692405E-01 -8.3349840E-02 -1.7238236E-02 12 -9.4036170E-05 -6.0867286E-02 4.8908960E-01 1.6402390E-01 13 5.9501225E-05 1.6040176E-03 5.2915198E-01 1.5694845E-01 14 -2.8332800E-05 -7.8201949E-04 1.4092882E-01 -1.2941356E-01 15 1.0619322E-05 3.0125745E-04 1.9915705E-03 -5.3466507E-01 16 -2.6411807E-06 -6.9959162E-05 8.9858118E-04 -5.4588248E-01 Small component for kappa = 2 1 2 3 4 1 -1.9424819E-04 -1.0838161E-04 -4.7830446E-05 -1.2113590E-05 2 -4.9026698E-04 -2.7390044E-04 -1.1759639E-04 -3.0059606E-05 3 -1.7276795E-03 -9.6963331E-04 -4.2717844E-04 -1.0831746E-04 4 -5.2513189E-03 -2.9662652E-03 -1.2878754E-03 -3.2836084E-04 5 -1.3609740E-02 -7.7934599E-03 -3.4336198E-03 -8.7255427E-04 6 -2.6912290E-02 -1.5675784E-02 -6.8630902E-03 -1.7506439E-03 7 -3.6145723E-02 -2.0792137E-02 -9.1932300E-03 -2.3352259E-03 8 -2.7512518E-02 -1.1997800E-02 -4.6258792E-03 -1.1656998E-03 9 -8.9530839E-03 1.0275464E-02 6.4183657E-03 1.7319774E-03 10 -8.0960159E-04 1.9600270E-02 1.1645331E-02 3.0599229E-03 11 3.9459292E-06 9.3582438E-03 2.1907962E-03 4.5369200E-04 12 9.6831022E-06 1.0915492E-03 -8.8120602E-03 -2.9551861E-03 13 3.6027176E-06 -2.1472131E-05 -6.5176771E-03 -1.9333277E-03 14 1.4412246E-06 5.2897419E-06 -1.1385121E-03 1.0458442E-03 15 5.5301512E-07 -1.7612166E-06 -9.8599589E-06 2.7110091E-03 16 1.5469065E-07 7.8883921E-08 -2.4102939E-06 1.5079856E-03 Large component for kappa = -3 1 2 3 4 1 1.2830574E-04 7.1620803E-05 3.1501368E-05 7.7835758E-06 2 5.3437468E-04 2.9939570E-04 1.2753626E-04 3.1912541E-05 3 2.9882852E-03 1.6781482E-03 7.3506168E-04 1.8203709E-04 4 1.4341201E-02 8.1136468E-03 3.5009584E-03 8.7270357E-04 5 5.7559151E-02 3.2985276E-02 1.4436697E-02 3.5849693E-03 6 1.7199034E-01 1.0047913E-01 4.3750789E-02 1.0908607E-02 7 3.4492106E-01 2.0026678E-01 8.8086264E-02 2.1874989E-02 8 3.9175226E-01 1.8366391E-01 7.3030841E-02 1.8070826E-02 9 1.9330966E-01 -1.5941943E-01 -1.0274936E-01 -2.7215234E-02 10 2.8626277E-02 -5.2272099E-01 -3.0887372E-01 -7.9289201E-02 11 9.0266392E-04 -3.8728506E-01 -1.2324219E-01 -2.8341772E-02 12 -7.9630421E-06 -7.3494445E-02 4.5205434E-01 1.4724760E-01 13 2.1997448E-05 1.6135890E-03 5.5572763E-01 1.6588632E-01 14 -1.5185297E-05 -1.0199518E-03 1.6461076E-01 -9.2575077E-02 15 5.8945318E-06 3.8376836E-04 3.7718830E-03 -5.1943564E-01 16 -1.4628398E-06 -8.9129750E-05 1.0305805E-03 -5.8217387E-01 Small component for kappa = -3 1 2 3 4 1 -9.9919943E-05 -5.5607416E-05 -2.4570468E-05 -6.0583895E-06 2 -3.2191913E-04 -1.7983657E-04 -7.6343587E-05 -1.9121960E-05 3 -1.2634067E-03 -7.0727808E-04 -3.0992252E-04 -7.6712399E-05 4 -4.2833508E-03 -2.4162861E-03 -1.0415616E-03 -2.5964861E-04 5 -1.1967314E-02 -6.8397201E-03 -2.9921929E-03 -7.4293056E-04 6 -2.5058961E-02 -1.4606017E-02 -6.3563358E-03 -1.5847818E-03 7 -3.5456489E-02 -2.0551723E-02 -9.0367885E-03 -2.2440375E-03 8 -2.8688828E-02 -1.3448531E-02 -5.3502008E-03 -1.3239595E-03 9 -1.0108847E-02 8.2836037E-03 5.3391334E-03 1.4142161E-03 10 -1.0617671E-03 1.9326220E-02 1.1415650E-02 2.9303089E-03 11 -2.3714564E-05 1.0165766E-02 3.2363852E-03 7.4447206E-04 12 1.3695408E-07 1.3254520E-03 -8.1466981E-03 -2.6534610E-03 13 -2.6756927E-07 -1.9843847E-05 -6.8466950E-03 -2.0436589E-03 14 1.2111195E-07 8.2285741E-06 -1.3305362E-03 7.4814984E-04 15 -2.9265015E-08 -1.9399328E-06 -1.9129449E-05 2.6338269E-03 16 3.8738053E-09 2.4457850E-07 -2.8465098E-06 1.6082634E-03 Large component for kappa = 3 1 2 1 1.1271587E-03 3.2962350E-04 2 4.2552149E-03 1.2358038E-03 3 2.2914966E-02 6.7215599E-03 4 7.8670630E-02 2.3028329E-02 5 2.0085049E-01 5.8948193E-02 6 3.5098760E-01 9.6925494E-02 7 3.7555743E-01 8.3011724E-02 8 2.1145669E-01 -6.3235932E-02 9 4.4151994E-02 -2.9404568E-01 10 3.6175456E-04 -4.2782551E-01 11 5.1244952E-04 -3.5106314E-01 12 -1.1945815E-04 -1.7650899E-01 Small component for kappa = 3 1 2 1 -2.9625278E-04 -8.6725122E-05 2 -8.6654976E-04 -2.5155671E-04 3 -3.3223751E-03 -9.7473877E-04 4 -8.1324957E-03 -2.3804731E-03 5 -1.4874715E-02 -4.3663741E-03 6 -1.8535245E-02 -5.1197703E-03 7 -1.4016298E-02 -3.0996670E-03 8 -5.5346491E-03 1.6545581E-03 9 -7.8584472E-04 5.2486022E-03 10 -3.8210333E-06 5.0745084E-03 11 -3.7007135E-06 2.6748208E-03 12 5.7028705E-07 8.2236686E-04 Large component for kappa = -4 1 2 1 8.4425001E-04 2.4402527E-04 2 3.7102479E-03 1.0612398E-03 3 2.0820063E-02 6.0280850E-03 4 7.4742631E-02 2.1570260E-02 5 1.9464533E-01 5.6430480E-02 6 3.4670576E-01 9.4835474E-02 7 3.7967720E-01 8.4739039E-02 8 2.1928210E-01 -5.4293024E-02 9 4.7717817E-02 -2.8379577E-01 10 5.3507187E-04 -4.2381059E-01 11 5.4649230E-04 -3.5835056E-01 12 -1.2735993E-04 -1.9369666E-01 Small component for kappa = -4 1 2 1 -2.5299878E-04 -7.3127397E-05 2 -7.8442384E-04 -2.2424054E-04 3 -3.0927860E-03 -8.9521811E-04 4 -7.7956040E-03 -2.2490669E-03 5 -1.4490441E-02 -4.2000813E-03 6 -1.8355007E-02 -5.0199178E-03 7 -1.4193671E-02 -3.1679011E-03 8 -5.7475700E-03 1.4212717E-03 9 -8.5223120E-04 5.0667978E-03 10 -6.3948256E-06 5.0276093E-03 11 -4.1474581E-06 2.7305403E-03 12 5.8815628E-07 9.0250840E-04 U. Basis set ATOMIC WEIGHT = 238.0 WEIGHTED AVERAGE ENERGY (A.U.) -2.805283995557D+04 Family set (25,21,16:9,12:10) -2.805281824909E+04 21.7 mH s 5.445189117E+07 1.388872146E+07 4.408873432E+06 1.513672411E+06 5.536240623E+05 2.113192446E+05 8.369074837E+04 3.402603176E+04 1.408404914E+04 5.932998993E+03 2.559357688E+03 1.134918254E+03 5.153053469E+02 2.431742766E+02 1.186884996E+02 5.961593125E+01 3.028631962E+01 1.523654454E+01 7.684457046E+00 3.641045064E+00 1.703252415E+00 7.325956783E-01 2.872888089E-01 8.563923739E-02 3.147994526E-02 P 2.514016992E+07 5.208152203E+06 1.294048880E+06 3.619035840E+05 1.109915446E+05 3.684851880E+04 1.318540543E+04 5.078986241E+03 2.096869406E+03 9.192586127E+02 4.231179865E+02 2.023801717E+02 9.807355438E+01 4.954912817E+01 2.497174013E+01 1.245523623E+01 6.129212861E+00 2.810556995E+00 1.229344161E+00 5.075173654E-01 1.897102334E-01 d 1.408404914E+04 5.932998993E+03 2.559357688E+03 1.134918254E+03 5.153053469E+02 2.431742766E+02 1.186884996E+02 5.961593125E+01 3.028631962E+01 1.523654454E+01 7.684457046E+00 3.641045064E+00 1.703252415E+00 7.325956783E-01 2.872888089E-01 8.563923739E-02 f 9.192586127E+02 4.231179865E+02 2.023801717E+02 9.807355438E+01 4.954912817E+01 2.497174013E+01 1.245523623E+01 6.129212861E+00 2.810556995E+00 1.229344161E+00 5.075173654E-01 1.897102334E-01 Large component for kappa = -1 1 2 3 4 5 1 4.8130158E-04 1.9956441E-04 9.7420283E-05 5.0574744E-05 2.5042656E-05 2 1.1615256E-03 4.8403522E-04 2.3647903E-04 1.2280493E-04 6.0811415E-05 3 2.4193047E-03 1.0140811E-03 4.9596681E-04 2.5758135E-04 1.2756072E-04 4 4.7325139E-03 2.0030556E-03 9.8114825E-04 5.0988759E-04 2.5253362E-04 5 9.2053010E-03 3.9435293E-03 1.9358511E-03 1.0062148E-03 4.9842884E-04 6 1.7858032E-02 7.7838557E-03 3.8311981E-03 1.9937169E-03 9.8775301E-04 7 3.5015382E-02 1.5578594E-02 7.6964016E-03 4.0060561E-03 1.9852682E-03 8 6.9251849E-02 3.1715600E-02 1.5740162E-02 8.2101171E-03 4.0698244E-03 9 1.3442558E-01 6.4058134E-02 3.2038439E-02 1.6723008E-02 8.2944193E-03 10 2.3515175E-01 1.2021110E-01 6.0892220E-02 3.1945067E-02 1.5857789E-02 11 3.1668293E-01 1.7978135E-01 9.3139902E-02 4.8999397E-02 2.4363622E-02 12 2.4241675E-01 1.2720403E-01 6.3430155E-02 3.3332378E-02 1.6519133E-02 13 6.0533637E-02 -2.3138397E-01 -1.8618715E-01 -1.1032876E-01 -5.6496651E-02 14 9.8214253E-04 -5.8716341E-01 -5.8934861E-01 -3.6778308E-01 -1.9186425E-01 15 2.4993459E-04 -3.0838263E-01 -2.9270770E-01 -1.9846906E-01 -1.0575596E-01 16 -4.9721709E-05 -2.2904952E-02 7.6385935E-01 8.5410912E-01 5.2090521E-01 17 -6.4889970E-05 -2.3930289E-03 5.9580147E-01 8.3348028E-01 5.5589178E-01 18 7.0064401E-05 1.4772774E-03 4.7120971E-02 -8.6836075E-01 -8.5627800E-01 19 -4.3858566E-05 -6.8102832E-04 7.7690002E-03 -7.7447005E-01 -1.1521257E+00 20 2.4796510E-05 3.3910220E-04 -3.9755698E-03 -3.7267170E-02 9.9775463E-01 21 -1.3119335E-05 -1.7509189E-04 1.8330341E-03 -7.7832185E-03 7.6708948E-01 22 5.5935792E-06 7.2419209E-05 -7.9892758E-04 3.3298795E-03 2.2129438E-03 23 -2.0395737E-06 -2.5895381E-05 3.0233744E-04 -1.2046500E-03 1.0029218E-02 24 7.0503333E-07 8.9489678E-06 -1.0303908E-04 4.3337691E-04 -3.4615754E-03 25 -2.3439608E-07 -2.9716923E-06 3.4317858E-05 -1.4477908E-04 1.1699828E-03 6 7 1 1.1101641E-05 3.3383260E-06 2 2.6955128E-05 8.1057968E-06 3 5.6554485E-05 1.7006094E-05 4 1.1193262E-04 3.3660602E-05 5 2.2101943E-04 6.6460212E-05 6 4.3777458E-04 1.3165460E-04 7 8.8061219E-04 2.6479156E-04 8 1.8035177E-03 5.4242554E-04 9 3.6812241E-03 1.1068651E-03 10 7.0257798E-03 2.1134401E-03 11 1.0833549E-02 3.2568582E-03 12 7.2612931E-03 2.1875689E-03 13 -2.5072335E-02 -7.5608163E-03 14 -8.6625080E-02 -2.6073782E-02 15 -4.6460992E-02 -1.4089042E-02 16 2.3979982E-01 7.2895325E-02 17 2.7315393E-01 8.2847763E-02 18 -4.6342580E-01 -1.4260033E-01 19 -6.6869325E-01 -2.1324850E-01 20 8.2487148E-01 2.7958091E-01 21 9.7521150E-01 3.5249031E-01 22 -9.7289479E-01 -4.4154429E-01 23 -6.7644805E-01 -5.4315189E-01 24 1.4158642E-02 5.5146179E-01 25 -8.3120745E-03 7.3816513E-01 Small component for kappa = -1 1 2 3 4 5 1 -5.2816141E-04 -2.1824735E-04 -1.0648754E-04 -5.5264417E-05 -2.7363984E-05 2 -1.7921166E-03 -7.4107872E-04 -3.6155446E-04 -1.8772524E-04 -9.2949950E-05 3 -3.6160509E-03 -1.4958414E-03 -7.3002404E-04 -3.7884964E-04 -1.8758948E-04 4 -6.9202021E-03 -2.8684451E-03 -1.3999414E-03 -7.2704590E-04 -3.5999589E-04 5 -1.2341454E-02 -5.1224782E-03 -2.5016515E-03 -1.2982812E-03 -6.4288311E-04 6 -2.1343744E-02 -8.9032517E-03 -4.3500510E-03 -2.2601469E-03 -1.1191915E-03 7 -3.5498833E-02 -1.4902532E-02 -7.2943198E-03 -3.7871006E-03 -1.8755975E-03 8 -5.6852799E-02 -2.4264775E-02 -1.1907925E-02 -6.1951148E-03 -3.0686648E-03 9 -8.4922653E-02 -3.7336491E-02 -1.8446907E-02 -9.5983003E-03 -4.7567928E-03 10 -1.0931309E-01 -5.1326526E-02 -2.5682553E-02 -1.3434651E-02 -6.6637534E-03 11 -1.0477681E-01 -5.4757473E-02 -2.8088760E-02 -1.4741818E-02 -7.3253668E-03 12 -5.5930205E-02 -2.7868579E-02 -1.4014340E-02 -7.3839050E-03 -3.6628559E-03 13 -9.6265272E-03 3.2045996E-02 2.5335719E-02 1.4960863E-02 7.6537689E-03 14 -1.1076364E-04 5.8190519E-02 5.7569265E-02 3.5825961E-02 1.8675818E-02 15 -1.5277965E-05 2.1573207E-02 2.0445837E-02 1.3901457E-02 7.4151929E-03 16 -8.1028129E-07 1.1389854E-03 -3.7229287E-02 -4.1472410E-02 -2.5272020E-02 17 4.9654974E-06 8.4498362E-05 -2.0809410E-02 -2.9044214E-02 -1.9368583E-02 18 -3.5451956E-06 -3.6869130E-05 -1.1640019E-03 2.1408919E-02 2.1087786E-02 19 1.8172179E-06 1.2007216E-05 -1.3880030E-04 1.3581441E-02 2.0189917E-02 20 -8.3396082E-07 -4.0722020E-06 4.9220346E-05 4.5032583E-04 -1.2029601E-02 21 3.6624276E-07 1.4200298E-06 -1.5700399E-05 6.4104956E-05 -6.3288699E-03 22 -1.3747358E-07 -3.7668820E-07 4.5538982E-06 -1.7965540E-05 -1.1782359E-05 23 4.6143853E-08 8.0863510E-08 -1.1068214E-06 4.0599546E-06 -3.4051411E-05 24 -1.4988503E-08 -1.3808655E-08 2.1875959E-07 -7.9329484E-07 6.4279750E-06 25 5.1961788E-09 2.2794771E-09 -4.8529180E-08 1.5918336E-07 -1.3209974E-06 6 7 1 -1.2133169E-05 -3.6483455E-06 2 -4.1191628E-05 -1.2387389E-05 3 -8.3186404E-05 -2.5012922E-05 4 -1.5951049E-04 -4.7970621E-05 5 -2.8513475E-04 -8.5733093E-05 6 -4.9582717E-04 -1.4911910E-04 7 -8.3205549E-04 -2.5017103E-04 8 -1.3593228E-03 -4.0883577E-04 9 -2.1110873E-03 -6.3471587E-04 10 -2.9514583E-03 -8.8782836E-04 11 -3.2570132E-03 -9.7910802E-04 12 -1.6112826E-03 -4.8539053E-04 13 3.3947486E-03 1.0237545E-03 14 8.4306943E-03 2.5375112E-03 15 3.2606125E-03 9.8868885E-04 16 -1.1631394E-02 -3.5356810E-03 17 -9.5159881E-03 -2.8862205E-03 18 1.1410051E-02 3.5108027E-03 19 1.1717826E-02 3.7367971E-03 20 -9.9428734E-03 -3.3699049E-03 21 -8.0441970E-03 -2.9075391E-03 22 5.2625719E-03 2.3882778E-03 23 2.2914023E-03 1.8398295E-03 24 -2.6175125E-05 -1.0198698E-03 25 9.3164874E-06 -8.2769136E-04 Large component for kappa = 1 1 2 3 4 5 1 2.0500408E-04 1.0621511E-04 5.5112341E-05 2.6502992E-05 1.0959679E-05 2 6.0064880E-04 3.1124975E-04 1.6150448E-04 7.7673495E-05 3.2119594E-05 3 1.4011400E-03 7.2637170E-04 3.7695200E-04 1.8126875E-04 7.4960739E-05 4 3.0193400E-03 1.5664633E-03 8.1305671E-04 3.9110690E-04 1.6173010E-04 5 6.3319176E-03 3.2921478E-03 1.7097337E-03 8.2213434E-04 3.4000853E-04 6 1.3340888E-02 6.9649088E-03 3.6205899E-03 1.7430953E-03 7.2081214E-04 7 2.8956954E-02 1.5261636E-02 7.9531780E-03 3.8248503E-03 1.5823455E-03 8 6.4899235E-02 3.4729428E-02 1.8163899E-02 8.7684122E-03 3.6265529E-03 9 1.4265142E-01 7.8550239E-02 4.1391905E-02 1.9933014E-02 8.2536962E-03 10 2.7223074E-01 1.5524505E-01 8.2530764E-02 4.0110824E-02 1.6598648E-02 11 3.7014084E-01 2.1306644E-01 1.1347710E-01 5.4428831E-02 2.2573504E-02 12 2.6330016E-01 4.4929091E-02 7.5300341E-04 -1.5142049E-03 -1.0231518E-03 13 6.0994030E-02 -4.1705966E-01 -3.4631534E-01 -1.9116611E-01 -8.0892466E-02 14 8.8509051E-04 -5.2934822E-01 -4.4274952E-01 -2.3013620E-01 -9.8104089E-02 15 4.5879113E-04 -1.5549739E-01 2.9952010E-01 2.4339442E-01 1.1500985E-01 16 -2.8526175E-04 -5.5691801E-03 7.3538371E-01 6.8026290E-01 3.2112308E-01 17 9.7450362E-05 -8.5754542E-04 2.1433389E-01 -1.9299963E-01 -1.4505646E-01 18 -3.4324053E-05 3.9465237E-04 3.8028422E-03 -8.6304458E-01 -6.3761084E-01 19 1.8323403E-05 -1.1652950E-04 8.9944959E-04 -2.0284992E-01 1.5672495E-01 20 -6.7640527E-06 4.6338242E-05 -3.4087072E-04 6.2162996E-04 8.2428284E-01 21 1.8155126E-06 -1.2528116E-05 8.2626688E-05 -9.6942934E-04 2.3328309E-01 Small component for kappa = 1 1 2 3 4 5 1 -7.7985520E-05 -4.0441227E-05 -2.0989478E-05 -1.0088466E-05 -4.1723105E-06 2 -2.4886548E-04 -1.2912011E-04 -6.7015902E-05 -3.2255746E-05 -1.3337007E-05 3 -5.9934072E-04 -3.1165805E-04 -1.6186865E-04 -7.7783568E-05 -3.2172627E-05 4 -1.3329594E-03 -6.9446717E-04 -3.6079517E-04 -1.7379192E-04 -7.1856639E-05 5 -2.8703926E-03 -1.5029547E-03 -7.8195740E-04 -3.7571584E-04 -1.5543244E-04 6 -6.0790596E-03 -3.1983482E-03 -1.6655498E-03 -8.0321349E-04 -3.3211361E-04 7 -1.2523305E-02 -6.6564191E-03 -3.4761209E-03 -1.6708626E-03 -6.9144346E-04 8 -2.4367479E-02 -1.3123816E-02 -6.8736825E-03 -3.3220691E-03 -1.3739097E-03 9 -4.2415236E-02 -2.3488749E-02 -1.2393916E-02 -5.9672046E-03 -2.4712645E-03 10 -6.0039574E-02 -3.4454958E-02 -1.8341295E-02 -8.9205377E-03 -3.6915284E-03 11 -5.8349400E-02 -3.3983563E-02 -1.8154540E-02 -8.7117762E-03 -3.6139173E-03 12 -2.8698298E-02 -4.9684978E-03 -1.0736180E-04 1.4641246E-04 1.0457196E-04 13 -3.7406261E-03 3.3631147E-02 2.7781131E-02 1.5321592E-02 6.4820661E-03 14 6.5574479E-04 3.0469804E-02 2.5460881E-02 1.3239808E-02 5.6442484E-03 15 4.3548286E-04 6.3613314E-03 -1.2113646E-02 -9.8500865E-03 -4.6554006E-03 16 2.6385819E-04 1.5957718E-04 -2.1138791E-02 -1.9561765E-02 -9.2349657E-03 17 1.6903309E-04 1.5712433E-05 -4.3041518E-03 3.8990259E-03 2.9274802E-03 18 9.5422305E-05 -6.0026176E-06 -3.4990392E-05 1.1807897E-02 8.7215772E-03 19 6.2821134E-05 4.8814289E-07 2.8854126E-06 1.8367304E-03 -1.4160042E-03 20 2.4203797E-05 -4.2957255E-07 6.3044377E-06 -3.1106763E-06 -4.7904204E-03 21 2.6597732E-05 -1.7338095E-07 4.4008182E-06 4.0048621E-06 -8.2836657E-04 Large component for kappa = -2 1 2 3 4 5 1 5.6857121E-07 3.0864037E-07 1.6203275E-07 7.6844690E-08 3.0165801E-08 2 3.2821860E-06 1.7789635E-06 9.3214628E-07 4.4790700E-07 1.7546361E-07 3 1.7033506E-05 9.2684026E-06 4.8673556E-06 2.3141903E-06 9.0814071E-07 4 8.1663691E-05 4.4469363E-05 2.3333514E-05 1.1195175E-05 4.3871221E-06 5 3.7407462E-04 2.0473172E-04 1.0765745E-04 5.1266678E-05 2.0116027E-05 6 1.6477372E-03 9.0466382E-04 4.7571551E-04 2.2815880E-04 8.9432604E-05 7 6.8034532E-03 3.7654581E-03 1.9854946E-03 9.4680099E-04 3.7152555E-04 8 2.5364749E-02 1.4192059E-02 7.4992679E-03 3.5998891E-03 1.4115250E-03 9 8.1121431E-02 4.6533265E-02 2.4763314E-02 1.1836126E-02 4.6468854E-03 10 2.0662204E-01 1.2322126E-01 6.6209195E-02 3.1944492E-02 1.2535974E-02 11 3.6496680E-01 2.2964090E-01 1.2536884E-01 6.0151191E-02 2.3657857E-02 12 3.5234915E-01 1.8124537E-01 9.0399335E-02 4.3483454E-02 1.6940018E-02 13 1.2659990E-01 -2.5798338E-01 -2.2466798E-01 -1.2369399E-01 -4.9613935E-02 14 4.7148706E-03 -5.9964764E-01 -5.3519542E-01 -2.8505159E-01 -1.1524636E-01 15 2.0639505E-03 -2.7322623E-01 2.2806836E-02 4.8242676E-02 2.4606700E-02 16 -1.3088394E-03 -2.0131298E-02 7.5749863E-01 6.7310490E-01 2.9791482E-01 17 6.4145632E-04 -1.4652135E-03 3.7263260E-01 1.4928435E-01 5.0593323E-02 18 -2.9499392E-04 7.8498487E-04 1.6429461E-02 -8.7276963E-01 -5.8124616E-01 19 1.3952442E-04 -2.7357224E-04 2.4120476E-03 -3.6898643E-01 -1.4187797E-01 20 -5.4716943E-05 1.1358072E-04 -1.0476676E-03 -1.6086011E-03 7.7229623E-01 21 1.4884085E-05 -3.1213673E-05 2.8711122E-04 -3.1876731E-03 4.3520839E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.0338110E-06 -5.6326837E-07 -2.9677589E-07 -1.3755148E-07 -5.4198007E-08 2 -6.1074774E-06 -3.2944063E-06 -1.7211244E-06 -8.3896565E-07 -3.2789487E-07 3 -2.8958317E-05 -1.5730978E-05 -8.2665514E-06 -3.8943811E-06 -1.5303911E-06 4 -1.2174263E-04 -6.5854548E-05 -3.4475393E-05 -1.6620548E-05 -6.5073198E-06 5 -4.5887884E-04 -2.4923953E-04 -1.3085783E-04 -6.2104258E-05 -2.4377002E-05 6 -1.5639719E-03 -8.4936692E-04 -4.4534235E-04 -2.1377057E-04 -8.3760238E-05 7 -4.7380433E-03 -2.5904871E-03 -1.3619522E-03 -6.4843800E-04 -2.5443755E-04 8 -1.2521044E-02 -6.9136093E-03 -3.6411503E-03 -1.7471572E-03 -6.8489672E-04 9 -2.7922538E-02 -1.5810825E-02 -8.3878750E-03 -4.0050727E-03 -1.5721871E-03 10 -4.9378167E-02 -2.9100905E-02 -1.5592747E-02 -7.5188158E-03 -2.9501079E-03 11 -6.0772352E-02 -3.7865644E-02 -2.0630300E-02 -9.8928508E-03 -3.8905526E-03 12 -4.1157041E-02 -2.1116498E-02 -1.0558858E-02 -5.0823119E-03 -1.9804459E-03 13 -1.0355890E-02 2.0631560E-02 1.7930851E-02 9.8688732E-03 3.9578927E-03 14 -2.7691576E-04 3.4462532E-02 3.0694017E-02 1.6342530E-02 6.6068420E-03 15 -8.4134152E-05 1.1173696E-02 -8.8870263E-04 -1.9342433E-03 -9.8886073E-04 16 3.7460165E-05 5.8168061E-04 -2.1810531E-02 -1.9368803E-02 -8.5716535E-03 17 -1.2745951E-05 2.9654110E-05 -7.5330512E-03 -3.0209906E-03 -1.0251688E-03 18 3.9017412E-06 -1.0748319E-05 -2.2473351E-04 1.1937606E-02 7.9491105E-03 19 -1.1911768E-06 2.4726618E-06 -2.1913092E-05 3.3384624E-03 1.2837676E-03 20 2.8620681E-07 -6.5753114E-07 6.1242745E-06 9.3340338E-06 -4.4887834E-03 21 -4.2885743E-08 1.0977982E-07 -1.0297073E-06 1.1333607E-05 -1.5465740E-03 Large component for kappa = 2 1 2 3 4 1 5.5431470E-04 3.1007645E-04 1.3732012E-04 3.4766926E-05 2 1.0799620E-03 6.0603000E-04 2.6480610E-04 6.7327892E-05 3 5.1594682E-03 2.9068450E-03 1.2924852E-03 3.2708993E-04 4 1.9107776E-02 1.0843820E-02 4.7705027E-03 1.2118749E-03 5 6.7979788E-02 3.9106031E-02 1.7434360E-02 4.4181332E-03 6 1.8709447E-01 1.0945508E-01 4.8522010E-02 1.2335747E-02 7 3.5445052E-01 2.0470593E-01 9.1594209E-02 2.3201905E-02 8 3.7968201E-01 1.6681212E-01 6.5153037E-02 1.6340621E-02 9 1.7585729E-01 -1.9464189E-01 -1.2418907E-01 -3.3442875E-02 10 2.3696718E-02 -5.3120963E-01 -3.2081057E-01 -8.4251287E-02 11 7.9862813E-04 -3.5831872E-01 -8.4639026E-02 -1.7068069E-02 12 -9.5371232E-05 -6.1018525E-02 4.9617856E-01 1.6650094E-01 13 5.4091468E-05 1.4957835E-03 5.2704816E-01 1.5514238E-01 14 -2.8274677E-05 -7.6262379E-04 1.3667854E-01 -1.3671891E-01 15 1.0045161E-05 2.8692560E-04 1.9119903E-03 -5.2992759E-01 16 -2.5668014E-06 -6.7601039E-05 8.7826556E-04 -5.4577537E-01 Small component for kappa = 2 1 2 3 4 1 -1.9662536E-04 -1.1025308E-04 -4.9244239E-05 -1.2439853E-05 2 -4.9293111E-04 -2.7682941E-04 -1.2035261E-04 -3.0648289E-05 3 -1.7359319E-03 -9.7912295E-04 -4.3662703E-04 -1.1041526E-04 4 -5.2692123E-03 -2.9915640E-03 -1.3150698E-03 -3.3416364E-04 5 -1.3673587E-02 -7.8683432E-03 -3.5093144E-03 -8.8923221E-04 6 -2.7122996E-02 -1.5877182E-02 -7.0384228E-03 -1.7894897E-03 7 -3.6601239E-02 -2.1167156E-02 -9.4748099E-03 -2.4001372E-03 8 -2.8057424E-02 -1.2377141E-02 -4.8426341E-03 -1.2149349E-03 9 -9.2310020E-03 1.0292888E-02 6.5634503E-03 1.7674468E-03 10 -8.4824913E-04 1.9984057E-02 1.2069100E-02 3.1696128E-03 11 5.0407508E-06 9.5813569E-03 2.2691323E-03 4.5826913E-04 12 1.0207009E-05 1.1180126E-03 -9.1353801E-03 -3.0654441E-03 13 3.9223958E-06 -2.0684495E-05 -6.6386034E-03 -1.9543255E-03 14 1.5311246E-06 5.2003482E-06 -1.1287453E-03 1.1295201E-03 15 5.8976780E-07 -1.7356353E-06 -9.6347923E-06 2.7418836E-03 16 1.6341848E-07 6.9361724E-08 -2.4032091E-06 1.5418007E-03 Large component for kappa = -3 1 2 3 4 1 1.2680367E-04 7.1149007E-05 3.1674044E-05 7.7909588E-06 2 5.2479596E-04 2.9565653E-04 1.2753703E-04 3.1713916E-05 3 2.9353966E-03 1.6570497E-03 7.3473156E-04 1.8108190E-04 4 1.4085602E-02 8.0117635E-03 3.5003353E-03 8.6760542E-04 5 5.6671213E-02 3.2643326E-02 1.4463863E-02 3.5735397E-03 6 1.7005410E-01 9.9868987E-02 4.4033335E-02 1.0918332E-02 7 3.4298838E-01 2.0028248E-01 8.9192839E-02 2.2040384E-02 8 3.9272223E-01 1.8626954E-01 7.5157907E-02 1.8478069E-02 9 1.9612690E-01 -1.5527473E-01 -1.0251574E-01 -2.7037540E-02 10 2.9555090E-02 -5.2280844E-01 -3.1411280E-01 -8.0416789E-02 11 8.9927139E-04 -3.8939262E-01 -1.2613178E-01 -2.8579280E-02 12 -4.9182769E-06 -7.3936483E-02 4.5857478E-01 1.4904585E-01 13 1.4189096E-05 1.4777353E-03 5.5481828E-01 1.6459472E-01 14 -1.4523515E-05 -9.9805066E-04 1.6047886E-01 -9.8959799E-02 15 5.0474531E-06 3.6697857E-04 3.6213327E-03 -5.1419114E-01 16 -1.3214520E-06 -8.6479437E-05 1.0194349E-03 -5.8331147E-01 Small component for kappa = -3 1 2 3 4 1 -9.9616740E-05 -5.5719506E-05 -2.4919869E-05 -6.1182385E-06 2 -3.2017294E-04 -1.7984432E-04 -7.7307732E-05 -1.9240380E-05 3 -1.2588467E-03 -7.0833902E-04 -3.1419534E-04 -7.7399802E-05 4 -4.2732320E-03 -2.4233155E-03 -1.0576525E-03 -2.6216068E-04 5 -1.1977812E-02 -6.8803567E-03 -3.0471548E-03 -7.5274856E-04 6 -2.5197406E-02 -1.4762699E-02 -6.5053670E-03 -1.6129565E-03 7 -3.5866825E-02 -2.0907172E-02 -9.3076956E-03 -2.2998879E-03 8 -2.9265053E-02 -1.3878355E-02 -5.6024865E-03 -1.3775185E-03 9 -1.0441141E-02 8.2110469E-03 5.4215037E-03 1.4299104E-03 10 -1.1167610E-03 1.9689794E-02 1.1825529E-02 3.0273337E-03 11 -2.4107883E-05 1.0424414E-02 3.3782429E-03 7.6569041E-04 12 8.8885073E-08 1.3626577E-03 -8.4451103E-03 -2.7446501E-03 13 -1.7769038E-07 -1.8579335E-05 -6.9902190E-03 -2.0736434E-03 14 1.1940212E-07 8.2305732E-06 -1.3260703E-03 8.1758456E-04 15 -2.5853785E-08 -1.8924882E-06 -1.8741523E-05 2.6605026E-03 16 3.6557670E-09 2.4256382E-07 -2.8793617E-06 1.6478645E-03 Large component for kappa = 3 1 2 1 1.0649307E-03 3.2880418E-04 2 4.0479045E-03 1.2323204E-03 3 2.1810196E-02 6.7486099E-03 4 7.5262292E-02 2.3141435E-02 5 1.9513634E-01 6.0439583E-02 6 3.4753688E-01 1.0101777E-01 7 3.7866566E-01 8.9766284E-02 8 2.1845617E-01 -6.4654742E-02 9 4.5895170E-02 -3.1495054E-01 10 -1.7861275E-04 -4.3727491E-01 11 7.4439650E-04 -3.3589966E-01 12 -1.7331136E-04 -1.5176920E-01 Small component for kappa = 3 1 2 1 -2.8534332E-04 -8.8258609E-05 2 -8.4477919E-04 -2.5699772E-04 3 -3.2448844E-03 -1.0043524E-03 4 -8.0057486E-03 -2.4614539E-03 5 -1.4891395E-02 -4.6131779E-03 6 -1.8930688E-02 -5.5039232E-03 7 -1.4596625E-02 -3.4620822E-03 8 -5.9122208E-03 1.7490809E-03 9 -8.3937887E-04 5.7770221E-03 10 2.6846624E-06 5.3059148E-03 11 -5.5880401E-06 2.6191060E-03 12 8.4173070E-07 7.2351860E-04 Large component for kappa = -4 1 2 1 7.8709076E-04 2.4042548E-04 2 3.5086229E-03 1.0518071E-03 3 1.9732216E-02 6.0275817E-03 4 7.1331960E-02 2.1627075E-02 5 1.8885049E-01 5.7777328E-02 6 3.4296834E-01 9.8776715E-02 7 3.8261593E-01 9.1442917E-02 8 2.2657303E-01 -5.5051375E-02 9 4.9608677E-02 -3.0408870E-01 10 -4.4203624E-05 -4.3403897E-01 11 7.9376075E-04 -3.4459962E-01 12 -1.8382607E-04 -1.6855134E-01 Small component for kappa = -4 1 2 1 -2.4210938E-04 -7.3972977E-05 2 -7.6191697E-04 -2.2824078E-04 3 -3.0120471E-03 -9.1985024E-04 4 -7.6599229E-03 -2.3216064E-03 5 -1.4491184E-02 -4.4324521E-03 6 -1.8731582E-02 -5.3938777E-03 7 -1.4774606E-02 -3.5310771E-03 8 -6.1410167E-03 1.4900372E-03 9 -9.1051893E-04 5.5791506E-03 10 4.9046636E-07 5.2674507E-03 11 -6.1729418E-06 2.6871548E-03 12 8.7103613E-07 8.0359056E-04 Np. Basis set ATOMIC WEIGHT = 237.0 WEIGHTED AVERAGE ENERGY (A.U.) -2.884700609464D+04 Family set (25,21,16:9,12:10) -2.884698306169E+04 23.0 mH s 5.486466822E+07 1.404000998E+07 4.476451815E+06 1.543684753E+06 5.669534672E+05 2.171327803E+05 8.620792759E+04 3.510091433E+04 1.453517455E+04 6.120466144E+03 2.637804661E+03 1.168416358E+03 5.299535541E+02 2.499086622E+02 1.219354586E+02 6.123793548E+01 3.110464820E+01 1.566031212E+01 7.912760206E+00 3.759604862E+00 1.757164036E+00 7.500231926E-01 2.928357222E-01 8.700515691E-02 3.197037375E-02 p 2.566602940E+07 5.345819814E+06 1.331478113E+06 3.727205877E+05 1.142995395E+05 3.790923828E+04 1.354031800E+04 5.203408044E+03 2.142884296E+03 9.372243870E+02 4.305353507E+02 2.056437716E+02 9.952219172E+01 5.030824182E+01 2.537479469E+01 1.265084387E+01 6.217338068E+00 2.838608872E+00 1.230805979E+00 5.094703259E-01 1.911219446E-01 d 1.453517455E+04 6.120466144E+03 2.637804661E+03 1.168416358E+03 5.299535541E+02 2.499086622E+02 1.219354586E+02 6.123793548E+01 3.110464820E+01 1.566031212E+01 7.912760206E+00 3.759604862E+00 1.757164036E+00 7.500231926E-01 2.928357222E-01 8.700515691E-02 f 9.372243870E+02 4.305353507E+02 2.056437716E+02 9.952219172E+01 5.030824182E+01 2.537479469E+01 1.265084387E+01 6.217338068E+00 2.838608872E+00 1.230805979E+00 5.094703259E-01 1.911219446E-01 Large component for kappa = -1 1 2 3 4 5 1 5.0772436E-04 2.1165311E-04 1.0345050E-04 5.3835026E-05 2.6827870E-05 2 1.2188282E-03 5.1066895E-04 2.4980474E-04 1.3003877E-04 6.4805305E-05 3 2.5213288E-03 1.0626117E-03 5.2036142E-04 2.7090529E-04 1.3502038E-04 4 4.8958260E-03 2.0835773E-03 1.0218947E-03 5.3235127E-04 2.6534343E-04 5 9.4545564E-03 4.0728045E-03 2.0019099E-03 1.0430809E-03 5.2001726E-04 6 1.8206313E-02 7.9804419E-03 3.9331274E-03 2.0517518E-03 1.0229846E-03 7 3.5444243E-02 1.5860357E-02 7.8462264E-03 4.0940432E-03 2.0420026E-03 8 6.9649796E-02 3.2082865E-02 1.5944046E-02 8.3368767E-03 4.1589017E-03 9 1.3449618E-01 6.4444912E-02 3.2275042E-02 1.6887794E-02 8.4307692E-03 10 2.3443998E-01 1.2034582E-01 6.1027753E-02 3.2093213E-02 1.6031343E-02 11 3.1534159E-01 1.7908233E-01 9.2816855E-02 4.8937748E-02 2.4494452E-02 12 2.4189267E-01 1.2506529E-01 6.1981649E-02 3.2584656E-02 1.6224364E-02 13 6.0808176E-02 -2.3379970E-01 -1.8877390E-01 -1.1222002E-01 -5.7810834E-02 14 9.8035475E-04 -5.8624486E-01 -5.8969353E-01 -3.6918588E-01 -1.9408373E-01 15 2.7611633E-04 -3.0594286E-01 -2.8603264E-01 -1.9361705E-01 -1.0338175E-01 16 -7.0274501E-05 -2.2499874E-02 7.6772663E-01 8.6398116E-01 5.3071643E-01 17 -4.9706640E-05 -2.3384683E-03 5.9066087E-01 8.2540858E-01 5.5740244E-01 18 6.0349619E-05 1.4450211E-03 4.5549520E-02 -8.8245639E-01 -8.8786035E-01 19 -3.8258485E-05 -6.6384089E-04 7.7536746E-03 -7.6491820E-01 -1.1447198E+00 20 2.1722469E-05 3.2674976E-04 -3.9664510E-03 -3.5011104E-02 1.0341895E+00 21 -1.1450297E-05 -1.6643422E-04 1.8002813E-03 -7.7104879E-03 7.4494817E-01 22 4.8405974E-06 6.8080053E-05 -7.7408388E-04 3.2413153E-03 2.2281561E-05 23 -1.7689676E-06 -2.4388349E-05 2.9367252E-04 -1.1727108E-03 9.7521079E-03 24 6.1542017E-07 8.4726795E-06 -1.0065325E-04 4.2265969E-04 -3.3708952E-03 25 -2.0539366E-07 -2.8241250E-06 3.3646346E-05 -1.4168244E-04 1.1416596E-03 6 7 1 1.1937462E-05 3.5421997E-06 2 2.8833195E-05 8.5558398E-06 3 6.0084938E-05 1.7828906E-05 4 1.1805279E-04 3.5031164E-05 5 2.3144962E-04 6.8677245E-05 6 4.5510385E-04 1.3505307E-04 7 9.0912605E-04 2.6975855E-04 8 1.8500236E-03 5.4903197E-04 9 3.7554375E-03 1.1143081E-03 10 7.1302204E-03 2.1163260E-03 11 1.0930116E-02 3.2428911E-03 12 7.1624913E-03 2.1280210E-03 13 -2.5778524E-02 -7.6673885E-03 14 -8.7928713E-02 -2.6127017E-02 15 -4.5673413E-02 -1.3643703E-02 16 2.4584110E-01 7.3692721E-02 17 2.7488870E-01 8.2415264E-02 18 -4.8302371E-01 -1.4703054E-01 19 -6.7226758E-01 -2.1124747E-01 20 8.7562082E-01 2.9236764E-01 21 9.3689713E-01 3.3521530E-01 22 -1.0042898E+00 -4.5372618E-01 23 -6.4306156E-01 -5.1847015E-01 24 1.6740072E-02 5.6553646E-01 25 -8.6689802E-03 7.2146594E-01 Small component for kappa = -1 1 2 3 4 5 1 -5.5184142E-04 -2.2925726E-04 -1.1199889E-04 -5.8265125E-05 -2.9035386E-05 2 -1.8668322E-03 -7.7611232E-04 -3.7911564E-04 -1.9731821E-04 -9.8322047E-05 3 -3.7440318E-03 -1.5571240E-03 -7.6088343E-04 -3.9581799E-04 -1.9725515E-04 4 -7.1286130E-03 -2.9707293E-03 -1.4516604E-03 -7.5572774E-04 -3.7657360E-04 5 -1.2647832E-02 -5.2779100E-03 -2.5808021E-03 -1.3425913E-03 -6.6912478E-04 6 -2.1781459E-02 -9.1342672E-03 -4.4684358E-03 -2.3272715E-03 -1.1597244E-03 7 -3.6093994E-02 -1.5231448E-02 -7.4645854E-03 -3.8848421E-03 -1.9364925E-03 8 -5.7650799E-02 -2.4725681E-02 -1.2148437E-02 -6.3354647E-03 -3.1579707E-03 9 -8.5956346E-02 -3.7948966E-02 -1.8770435E-02 -9.7899347E-03 -4.8833908E-03 10 -1.1053905E-01 -5.2031079E-02 -2.6057252E-02 -1.3662582E-02 -6.8190968E-03 11 -1.0599779E-01 -5.5316542E-02 -2.8382501E-02 -1.4928363E-02 -7.4672348E-03 12 -5.6745209E-02 -2.7848813E-02 -1.3935056E-02 -7.3480725E-03 -3.6629390E-03 13 -9.8344882E-03 3.2822851E-02 2.6028458E-02 1.5417869E-02 7.9344775E-03 14 -1.1247477E-04 5.8912456E-02 5.8386817E-02 3.6449342E-02 1.9147158E-02 15 -1.7551443E-05 2.1704028E-02 2.0268329E-02 1.3762893E-02 7.3580219E-03 16 2.7658660E-07 1.1347874E-03 -3.7924622E-02 -4.2515582E-02 -2.6093214E-02 17 4.4835701E-06 8.3602393E-05 -2.0909850E-02 -2.9152523E-02 -1.9684287E-02 18 -3.3628960E-06 -3.6493837E-05 -1.1406491E-03 2.2057231E-02 2.2167175E-02 19 1.7575532E-06 1.1830110E-05 -1.4066836E-04 1.3612415E-02 2.0356789E-02 20 -8.1512448E-07 -3.9605736E-06 4.9939842E-05 4.2994296E-04 -1.2670464E-02 21 3.5791091E-07 1.3573782E-06 -1.5680939E-05 6.4504823E-05 -6.2428278E-03 22 -1.3437234E-07 -3.5234966E-07 4.4732559E-06 -1.7693643E-05 7.4401988E-08 23 4.5691317E-08 7.4609361E-08 -1.0887598E-06 3.9896554E-06 -3.3432186E-05 24 -1.5051464E-08 -1.2357709E-08 2.1655017E-07 -7.7951811E-07 6.3105414E-06 25 5.2634907E-09 1.8836364E-09 -4.8361062E-08 1.5686900E-07 -1.2994620E-06 6 7 1 -1.2922020E-05 -3.8342287E-06 2 -4.3736738E-05 -1.2978566E-05 3 -8.7796240E-05 -2.6050554E-05 4 -1.6748811E-04 -4.9702123E-05 5 -2.9786708E-04 -8.8380086E-05 6 -5.1573980E-04 -1.5305007E-04 7 -8.6221910E-04 -2.5582398E-04 8 -1.4042392E-03 -4.1673642E-04 9 -2.1751566E-03 -6.4537216E-04 10 -3.0319844E-03 -8.9991126E-04 11 -3.3317550E-03 -9.8847381E-04 12 -1.6183131E-03 -4.8079616E-04 13 3.5362145E-03 1.0517969E-03 14 8.6731190E-03 2.5770276E-03 15 3.2538076E-03 9.7195400E-04 16 -1.2084238E-02 -3.6222472E-03 17 -9.7061670E-03 -2.9100401E-03 18 1.2056448E-02 3.6697559E-03 19 1.1954719E-02 3.7564970E-03 20 -1.0725167E-02 -3.5809745E-03 21 -7.8496278E-03 -2.8085080E-03 22 5.4966495E-03 2.4831941E-03 23 2.1992391E-03 1.7730987E-03 24 -3.1194755E-05 -1.0542075E-03 25 9.7918699E-06 -8.1524411E-04 Large component for kappa = 1 1 2 3 4 5 1 2.1579805E-04 1.1196014E-04 5.8255215E-05 2.8222862E-05 1.1716027E-05 2 6.3179919E-04 3.2783764E-04 1.7058580E-04 8.2651749E-05 3.4310489E-05 3 1.4692610E-03 7.6273000E-04 3.9692430E-04 1.9229371E-04 7.9827328E-05 4 3.1543932E-03 1.6387558E-03 8.5294946E-04 4.1335128E-04 1.7159095E-04 5 6.5886484E-03 3.4303209E-03 1.7864670E-03 8.6542669E-04 3.5929378E-04 6 1.3819470E-02 7.2243540E-03 3.7659057E-03 1.8265653E-03 7.5826899E-04 7 2.9837966E-02 1.5747837E-02 8.2296262E-03 3.9872665E-03 1.6558689E-03 8 6.6486349E-02 3.5625901E-02 1.8684844E-02 9.0874964E-03 3.7733201E-03 9 1.4526377E-01 8.0104112E-02 4.2331763E-02 2.0537025E-02 8.5361860E-03 10 2.7535671E-01 1.5712558E-01 8.3751659E-02 4.1014144E-02 1.7040682E-02 11 3.7043042E-01 2.1254428E-01 1.1335086E-01 5.4724396E-02 2.2776640E-02 12 2.5864059E-01 3.5749862E-02 -5.7451850E-03 -4.8873670E-03 -2.4477324E-03 13 5.7948224E-02 -4.2812464E-01 -3.5702219E-01 -1.9896605E-01 -8.4624382E-02 14 7.3876189E-04 -5.2161617E-01 -4.3401774E-01 -2.2594629E-01 -9.6584388E-02 15 4.0070045E-04 -1.4780118E-01 3.2428262E-01 2.6390026E-01 1.2505539E-01 16 -2.4778845E-04 -4.9284916E-03 7.3189686E-01 6.8911289E-01 3.2820698E-01 17 7.9197548E-05 -7.7783989E-04 1.9862607E-01 -2.4889043E-01 -1.8268183E-01 18 -2.5033637E-05 3.6742418E-04 3.1910150E-03 -8.5771348E-01 -6.3822642E-01 19 1.3911909E-05 -1.0756081E-04 6.5448164E-04 -1.7393645E-01 2.2272637E-01 20 -5.1600698E-06 4.3189087E-05 -2.3811723E-04 6.0758455E-05 8.0763539E-01 21 1.3850221E-06 -1.1704823E-05 5.5074772E-05 -5.1325111E-04 2.0750569E-01 Small component for kappa = 1 1 2 3 4 5 1 -8.2755452E-05 -4.2974218E-05 -2.2366480E-05 -1.0830297E-05 -4.4963473E-06 2 -2.6384165E-04 -1.3707444E-04 -7.1342177E-05 -3.4593726E-05 -1.4359433E-05 3 -6.3316076E-04 -3.2970808E-04 -1.7172369E-04 -8.3133570E-05 -3.4517338E-05 4 -1.4015051E-03 -7.3116495E-04 -3.8091764E-04 -1.8485258E-04 -7.6729069E-05 5 -3.0019892E-03 -1.5741814E-03 -8.2133240E-04 -3.9757156E-04 -1.6510236E-04 6 -6.3243420E-03 -3.3321188E-03 -1.7400747E-03 -8.4543318E-04 -3.5094687E-04 7 -1.2964785E-02 -6.9023574E-03 -3.6149434E-03 -1.7505168E-03 -7.2716650E-04 8 -2.5114468E-02 -1.3546753E-02 -7.1153512E-03 -3.4647909E-03 -1.4386190E-03 9 -4.3507890E-02 -2.4134955E-02 -1.2772263E-02 -6.1950069E-03 -2.5753471E-03 10 -6.1202877E-02 -3.5154166E-02 -1.8764282E-02 -9.1961362E-03 -3.8209400E-03 11 -5.8826386E-02 -3.4171453E-02 -1.8282990E-02 -8.8311924E-03 -3.6764796E-03 12 -2.8339069E-02 -3.9497473E-03 6.3480293E-04 5.3208476E-04 2.6761461E-04 13 -3.4894889E-03 3.4777001E-02 2.8850466E-02 1.6063933E-02 6.8309532E-03 14 6.8296500E-04 3.0257010E-02 2.5156292E-02 1.3103192E-02 5.6015928E-03 15 4.5160063E-04 6.0945551E-03 -1.3226183E-02 -1.0768760E-02 -5.1039076E-03 16 2.7070277E-04 1.4169784E-04 -2.1202567E-02 -1.9971685E-02 -9.5128479E-03 17 1.7471601E-04 1.3745592E-05 -4.0145561E-03 5.0635901E-03 3.7134013E-03 18 9.8810694E-05 -5.8603796E-06 -2.6110086E-05 1.1793676E-02 8.7736827E-03 19 6.4379603E-05 2.5042380E-07 5.3978517E-06 1.5760421E-03 -2.0141909E-03 20 2.4386472E-05 -4.5845705E-07 5.7664539E-06 1.5282177E-07 -4.7026793E-03 21 2.7255005E-05 -2.3927941E-07 4.6306790E-06 2.3845947E-06 -7.3947869E-04 Large component for kappa = -2 1 2 3 4 5 1 5.8748708E-07 3.1980896E-07 1.6848628E-07 8.0449084E-08 3.1575641E-08 2 3.3659105E-06 1.8288177E-06 9.6152343E-07 4.6579449E-07 1.8240823E-07 3 1.7373554E-05 9.4795050E-06 4.9956109E-06 2.3919840E-06 9.3848357E-07 4 8.2896793E-05 4.5255055E-05 2.3827115E-05 1.1523043E-05 4.5141873E-06 5 3.7811708E-04 2.0751979E-04 1.0950579E-04 5.2523140E-05 2.0604675E-05 6 1.6608767E-03 9.1429433E-04 4.8244551E-04 2.3321176E-04 9.1385961E-05 7 6.8497816E-03 3.8019903E-03 2.0118454E-03 9.6636621E-04 3.7912147E-04 8 2.5547977E-02 1.4333769E-02 7.6007182E-03 3.6773174E-03 1.4414724E-03 9 8.1770002E-02 4.7040924E-02 2.5123007E-02 1.2095973E-02 4.7479466E-03 10 2.0828910E-01 1.2454390E-01 6.7158097E-02 3.2661918E-02 1.2813996E-02 11 3.6674328E-01 2.3128442E-01 1.2670482E-01 6.1219205E-02 2.4074643E-02 12 3.5100271E-01 1.7841284E-01 8.8629163E-02 4.2985392E-02 1.6724786E-02 13 1.2397822E-01 -2.6720598E-01 -2.3332151E-01 -1.2980332E-01 -5.2067243E-02 14 4.2051068E-03 -5.9861090E-01 -5.3659166E-01 -2.8750844E-01 -1.1631662E-01 15 2.0688766E-03 -2.6639557E-01 4.0489239E-02 5.9657747E-02 2.9691127E-02 16 -1.2996923E-03 -1.8953184E-02 7.6514047E-01 6.9498493E-01 3.0852360E-01 17 6.3318480E-04 -1.2956550E-03 3.5807590E-01 1.0832911E-01 2.8372017E-02 18 -2.8740753E-04 7.2070047E-04 1.3727835E-02 -8.9044774E-01 -5.9915911E-01 19 1.3594108E-04 -2.4692426E-04 2.4396846E-03 -3.3660896E-01 -9.1055178E-02 20 -5.4227534E-05 1.0367716E-04 -1.0610799E-03 1.0876356E-03 7.7789664E-01 21 1.4817156E-05 -2.8572618E-05 2.9252628E-04 -3.1404923E-03 4.0816212E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.0569906E-06 -5.7791157E-07 -3.0562967E-07 -1.4225862E-07 -5.6063726E-08 2 -6.2207037E-06 -3.3622580E-06 -1.7622715E-06 -8.6739619E-07 -3.3881918E-07 3 -2.9383153E-05 -1.6010006E-05 -8.4433166E-06 -4.0017621E-06 -1.5724974E-06 4 -1.2331787E-04 -6.6863344E-05 -3.5121024E-05 -1.7076657E-05 -6.6832473E-06 5 -4.6439520E-04 -2.5294401E-04 -1.3326913E-04 -6.3682741E-05 -2.4992372E-05 6 -1.5837502E-03 -8.6223938E-04 -4.5363151E-04 -2.1950347E-04 -8.5978288E-05 7 -4.8047278E-03 -2.6340489E-03 -1.3896812E-03 -6.6638810E-04 -2.6142637E-04 8 -1.2721665E-02 -7.0418405E-03 -3.7214111E-03 -1.7997758E-03 -7.0531167E-04 9 -2.8406131E-02 -1.6127020E-02 -8.5856002E-03 -4.1292781E-03 -1.6206110E-03 10 -5.0230584E-02 -2.9674153E-02 -1.5955432E-02 -7.7552895E-03 -3.0420312E-03 11 -6.1600061E-02 -3.8461376E-02 -2.1026855E-02 -1.0153617E-02 -3.9925472E-03 12 -4.1339661E-02 -2.0964314E-02 -1.0444543E-02 -5.0693910E-03 -1.9730036E-03 13 -1.0219630E-02 2.1529468E-02 1.8759335E-02 1.0432894E-02 4.1842925E-03 14 -2.4930411E-04 3.4669114E-02 3.1011017E-02 1.6610261E-02 6.7195094E-03 15 -8.4979588E-05 1.0982728E-02 -1.6211712E-03 -2.4170487E-03 -1.2048711E-03 16 3.7457184E-05 5.5216948E-04 -2.2203468E-02 -2.0155097E-02 -8.9464272E-03 17 -1.2651625E-05 2.6313928E-05 -7.2910451E-03 -2.2099966E-03 -5.8083259E-04 18 3.8089847E-06 -9.8717422E-06 -1.8864378E-04 1.2240283E-02 8.2349943E-03 19 -1.1553555E-06 2.2122435E-06 -2.2197329E-05 3.0473477E-03 8.2452631E-04 20 2.8178197E-07 -5.9273940E-07 6.2228834E-06 -6.3437263E-06 -4.5300332E-03 21 -4.2146396E-08 9.8322119E-08 -1.0553812E-06 1.1204837E-05 -1.4558493E-03 Large component for kappa = 2 1 2 3 4 1 5.6315462E-04 3.1657660E-04 1.4174635E-04 3.5575831E-05 2 1.0891820E-03 6.1414209E-04 2.7136544E-04 6.8401523E-05 3 5.1901388E-03 2.9387128E-03 1.3211220E-03 3.3142815E-04 4 1.9153563E-02 1.0922776E-02 4.8590050E-03 1.2237292E-03 5 6.8067693E-02 3.9351927E-02 1.7740292E-02 4.4566739E-03 6 1.8723895E-01 1.1006496E-01 4.9340162E-02 1.2436148E-02 7 3.5468544E-01 2.0581827E-01 9.3119463E-02 2.3382920E-02 8 3.7965965E-01 1.6695801E-01 6.5708540E-02 1.6326039E-02 9 1.7548574E-01 -1.9738917E-01 -1.2774923E-01 -3.4160144E-02 10 2.3414365E-02 -5.3346047E-01 -3.2704204E-01 -8.5234797E-02 11 8.0049108E-04 -3.5473010E-01 -7.8491944E-02 -1.4857656E-02 12 -1.2029620E-04 -5.9005111E-02 5.0888353E-01 1.7014289E-01 13 5.8438642E-05 1.3767440E-03 5.2109267E-01 1.4919096E-01 14 -3.1986216E-05 -7.0943396E-04 1.2834735E-01 -1.4828890E-01 15 1.0878692E-05 2.6177994E-04 1.1533568E-03 -5.2863518E-01 16 -2.8198567E-06 -6.2293164E-05 9.1387184E-04 -5.4025651E-01 Small component for kappa = 2 1 2 3 4 1 -2.0007040E-04 -1.1275462E-04 -5.0918682E-05 -1.2750250E-05 2 -5.0007217E-04 -2.8218505E-04 -1.2405275E-04 -3.1320647E-05 3 -1.7591475E-03 -9.9724349E-04 -4.4965490E-04 -1.1271682E-04 4 -5.3374906E-03 -3.0451427E-03 -1.3535848E-03 -3.4099374E-04 5 -1.3854334E-02 -8.0122877E-03 -3.6135465E-03 -9.0769914E-04 6 -2.7489782E-02 -1.6169380E-02 -7.2484446E-03 -1.8270857E-03 7 -3.7105441E-02 -2.1561955E-02 -9.7593829E-03 -2.4507071E-03 8 -2.8428355E-02 -1.2554350E-02 -4.9500117E-03 -1.2303074E-03 9 -9.3319675E-03 1.0576909E-02 6.8412387E-03 1.8293203E-03 10 -8.4807283E-04 2.0345077E-02 1.2473022E-02 3.2507927E-03 11 5.7557154E-06 9.6250274E-03 2.1361477E-03 4.0515978E-04 12 1.1069962E-05 1.0981686E-03 -9.5205336E-03 -3.1830594E-03 13 4.0859622E-06 -1.9578093E-05 -6.6665697E-03 -1.9088677E-03 14 1.6294689E-06 4.7785670E-06 -1.0724045E-03 1.2395967E-03 15 6.0458054E-07 -1.6292128E-06 -5.7530335E-06 2.7614741E-03 16 1.6886106E-07 5.1550388E-08 -2.5204686E-06 1.5383324E-03 Large component for kappa = -3 1 2 3 4 1 1.2623833E-04 7.1211907E-05 3.2056830E-05 7.7966780E-06 2 5.2148735E-04 2.9527025E-04 1.2877778E-04 3.1663632E-05 3 2.9173774E-03 1.6556382E-03 7.4231674E-04 1.8090086E-04 4 1.4016523E-02 8.0134000E-03 3.5400438E-03 8.6761949E-04 5 5.6492878E-02 3.2711640E-02 1.4656731E-02 3.5806854E-03 6 1.6978648E-01 1.0022212E-01 4.4685224E-02 1.0956240E-02 7 3.4295782E-01 2.0132371E-01 9.0667300E-02 2.2154469E-02 8 3.9303267E-01 1.8709706E-01 7.6202437E-02 1.8516019E-02 9 1.9622442E-01 -1.5695671E-01 -1.0519310E-01 -2.7473464E-02 10 2.9376522E-02 -5.2536058E-01 -3.2055801E-01 -8.1251446E-02 11 9.0142509E-04 -3.8660878E-01 -1.2210110E-01 -2.6891982E-02 12 -3.1175605E-05 -7.1881848E-02 4.7140386E-01 1.5213922E-01 13 1.8894944E-05 1.3476977E-03 5.5072225E-01 1.5971071E-01 14 -1.8819762E-05 -9.3438302E-04 1.5183852E-01 -1.0953310E-01 15 6.0158424E-06 3.3714101E-04 2.5978213E-03 -5.1318779E-01 16 -1.6129223E-06 -8.0210952E-05 1.0823029E-03 -5.7893359E-01 Small component for kappa = -3 1 2 3 4 1 -9.9901727E-05 -5.6178829E-05 -2.5409835E-05 -6.1682701E-06 2 -3.2153866E-04 -1.8150194E-04 -7.8873204E-05 -1.9410451E-05 3 -1.2659134E-03 -7.1605726E-04 -3.2117400E-04 -7.8230971E-05 4 -4.3064377E-03 -2.4544778E-03 -1.0831428E-03 -2.6547112E-04 5 -1.2096603E-02 -6.9845984E-03 -3.1279604E-03 -7.6406190E-04 6 -2.5492142E-02 -1.5010794E-02 -6.6888145E-03 -1.6399142E-03 7 -3.6344830E-02 -2.1296826E-02 -9.5879353E-03 -2.3426628E-03 8 -2.9683727E-02 -1.4128307E-02 -5.7572272E-03 -1.3990384E-03 9 -1.0587128E-02 8.4103316E-03 5.6370331E-03 1.4722753E-03 10 -1.1254577E-03 2.0058967E-02 1.2234562E-02 3.1009206E-03 11 -2.4518259E-05 1.0502769E-02 3.3189135E-03 7.3125200E-04 12 5.7979088E-07 1.3462116E-03 -8.8215894E-03 -2.8468544E-03 13 -2.3954265E-07 -1.7202230E-05 -7.0476046E-03 -2.0437183E-03 14 1.5623791E-07 7.7937649E-06 -1.2695150E-03 9.1564483E-04 15 -3.0970102E-08 -1.7541434E-06 -1.3574310E-05 2.6808228E-03 16 4.4640425E-09 2.2647651E-07 -3.0812930E-06 1.6484881E-03 Large component for kappa = 3 1 2 1 1.1008513E-03 3.5373104E-04 2 4.2005331E-03 1.3356740E-03 3 2.2590009E-02 7.2792243E-03 4 7.7765946E-02 2.4955953E-02 5 1.9961426E-01 6.4371442E-02 6 3.5221310E-01 1.0645632E-01 7 3.7806497E-01 9.0664729E-02 8 2.0959302E-01 -7.9926229E-02 9 4.0645601E-02 -3.4301111E-01 10 -3.7000433E-04 -4.4125299E-01 11 7.2570149E-04 -3.1079315E-01 12 -1.5366800E-04 -1.2617677E-01 Small component for kappa = 3 1 2 1 -2.9688928E-04 -9.5539365E-05 2 -8.8309033E-04 -2.8063618E-04 3 -3.3857740E-03 -1.0912989E-03 4 -8.3308708E-03 -2.6733638E-03 5 -1.5347349E-02 -4.9501715E-03 6 -1.9338643E-02 -5.8466930E-03 7 -1.4686932E-02 -3.5241792E-03 8 -5.7126472E-03 2.1778721E-03 9 -7.4668115E-04 6.3230550E-03 10 5.0068704E-06 5.3573548E-03 11 -5.4517747E-06 2.4279944E-03 12 7.5011042E-07 6.0373724E-04 Large component for kappa = -4 1 2 1 8.0982669E-04 2.5731294E-04 2 3.6314099E-03 1.1370308E-03 3 2.0409623E-02 6.4915355E-03 4 7.3665541E-02 2.3306881E-02 5 1.9313771E-01 6.1522910E-02 6 3.4775486E-01 1.0415999E-01 7 3.8246205E-01 9.2777604E-02 8 2.1785205E-01 -6.9362521E-02 9 4.4124769E-02 -3.3196065E-01 10 -2.9356174E-04 -4.3923439E-01 11 7.8146961E-04 -3.2116534E-01 12 -1.6389408E-04 -1.4222675E-01 Small component for kappa = -4 1 2 1 -2.5114733E-04 -7.9807885E-05 2 -7.9493101E-04 -2.4872812E-04 3 -3.1393786E-03 -9.9822530E-04 4 -7.9676342E-03 -2.5199647E-03 5 -1.4932560E-02 -4.7555251E-03 6 -1.9145383E-02 -5.7334373E-03 7 -1.4884406E-02 -3.6107834E-03 8 -5.9470965E-03 1.8910452E-03 9 -8.1390737E-04 6.1208818E-03 10 3.5206387E-06 5.3336901E-03 11 -6.0886811E-06 2.5092347E-03 12 7.7883912E-07 6.8060386E-04 Pu. Basis set ATOMIC WEIGHT = 244.0 WEIGHTED AVERAGE ENERGY (A.U.) -2.965663484341D+04 Family set (25,21,16:9,12:10) -2.965661040768E+04 24.4 mH s 5.425164424E+07 1.394673818E+07 4.475086735E+06 1.553698391E+06 5.744367446E+05 2.212489932E+05 8.824130912E+04 3.603707262E+04 1.494363922E+04 6.293256143E+03 2.710718529E+03 1.199697017E+03 5.437359139E+02 2.562840683E+02 1.250265401E+02 6.278829253E+01 3.188571920E+01 1.606677889E+01 8.132733156E+00 3.874723208E+00 1.808680709E+00 7.658499828E-01 2.974020331E-01 8.798264149E-02 3.235544658E-02 p 2.605346593E+07 5.488687646E+06 1.377376701E+06 3.875817007E+05 1.192573970E+05 3.962417648E+04 1.415677510E+04 5.434860019E+03 2.234389315E+03 9.755529220E+02 4.475388250E+02 2.136463986E+02 1.034895545E+02 5.242207701E+01 2.650459337E+01 1.324145027E+01 6.519810686E+00 2.953844818E+00 1.273415958E+00 5.257129808E-01 1.973773129E-01 p 2.605346593E+07 5.488687646E+06 1.377376701E+06 3.875817007E+05 1.192573970E+05 3.962417648E+04 1.415677510E+04 5.434860019E+03 2.234389315E+03 9.755529220E+02 4.475388250E+02 2.136463986E+02 1.034895545E+02 5.242207701E+01 2.650459337E+01 1.324145027E+01 6.519810686E+00 2.953844818E+00 1.273415958E+00 5.257129808E-01 1.973773129E-01 d 1.494363922E+04 6.293256143E+03 2.710718529E+03 1.199697017E+03 5.437359139E+02 2.562840683E+02 1.250265401E+02 6.278829253E+01 3.188571920E+01 1.606677889E+01 8.132733156E+00 3.874723208E+00 1.808680709E+00 7.658499828E-01 2.974020331E-01 8.798264149E-02 f 9.755529220E+02 4.475388250E+02 2.136463986E+02 1.034895545E+02 5.242207701E+01 2.650459337E+01 1.324145027E+01 6.519810686E+00 2.953844818E+00 1.273415958E+00 5.257129808E-01 1.973773129E-01 Large component for kappa = -1 1 2 3 4 5 1 5.4109873E-04 2.2679506E-04 1.1098718E-04 5.7892381E-05 2.9022316E-05 2 1.2908458E-03 5.4383448E-04 2.6635816E-04 1.3898134E-04 6.9675040E-05 3 2.6479617E-03 1.1222237E-03 5.5024430E-04 2.8713604E-04 1.4396746E-04 4 5.0957244E-03 2.1809639E-03 1.0710189E-03 5.5925876E-04 2.8041584E-04 5 9.7572232E-03 4.2273300E-03 2.0805604E-03 1.0866206E-03 5.4498107E-04 6 1.8628886E-02 8.2133919E-03 4.0532518E-03 2.1194376E-03 1.0630118E-03 7 3.5977184E-02 1.6194741E-02 8.0225034E-03 4.1959717E-03 2.1055010E-03 8 7.0207720E-02 3.2533743E-02 1.6190018E-02 8.4857373E-03 4.2582054E-03 9 1.3482378E-01 6.4972717E-02 3.2583210E-02 1.7089627E-02 8.5835749E-03 10 2.3402451E-01 1.2066982E-01 6.1260814E-02 3.2291475E-02 1.6224579E-02 11 3.1398748E-01 1.7842341E-01 9.2514494E-02 4.8882537E-02 2.4619215E-02 12 2.4076419E-01 1.2226600E-01 6.0124963E-02 3.1606311E-02 1.5799146E-02 13 6.0654348E-02 -2.3760223E-01 -1.9248725E-01 -1.1478919E-01 -5.9463021E-02 14 9.8492610E-04 -5.8530448E-01 -5.9046999E-01 -3.7091435E-01 -1.9643768E-01 15 2.7734550E-04 -3.0231070E-01 -2.7684283E-01 -1.8684296E-01 -9.9816458E-02 16 -7.1681738E-05 -2.1889910E-02 7.7306579E-01 8.7618542E-01 5.4189013E-01 17 -4.8034459E-05 -2.2610901E-03 5.8364601E-01 8.1372200E-01 5.5633815E-01 18 5.9513318E-05 1.3957046E-03 4.3546524E-02 -8.9911758E-01 -9.2329665E-01 19 -3.7912413E-05 -6.3580072E-04 7.7186290E-03 -7.5268867E-01 -1.1312344E+00 20 2.1400184E-05 3.0842501E-04 -3.9409037E-03 -3.2488551E-02 1.0710551E+00 21 -1.1133714E-05 -1.5488511E-04 1.7580125E-03 -7.5987103E-03 7.2059964E-01 22 4.6570682E-06 6.2582552E-05 -7.4497121E-04 3.1315959E-03 -1.8240360E-03 23 -1.7056887E-06 -2.2429730E-05 2.8311843E-04 -1.1317020E-03 9.3859728E-03 24 5.9738808E-07 7.8445886E-06 -9.7705911E-05 4.0918389E-04 -3.2531059E-03 25 -2.0051998E-07 -2.6296184E-06 3.2842455E-05 -1.3789567E-04 1.1061098E-03 6 7 1 1.2951044E-05 3.7949094E-06 2 3.1089389E-05 9.1098875E-06 3 6.4250349E-05 1.8826635E-05 4 1.2512005E-04 3.6663435E-05 5 2.4325481E-04 7.1278784E-05 6 4.7428912E-04 1.3898227E-04 7 9.4006342E-04 2.7546003E-04 8 1.8997732E-03 5.5671748E-04 9 3.8342641E-03 1.1235436E-03 10 7.2378104E-03 2.1211885E-03 11 1.1015394E-02 3.2278782E-03 12 6.9974436E-03 2.0514247E-03 13 -2.6616883E-02 -7.8133268E-03 14 -8.9232067E-02 -2.6195783E-02 15 -4.4278329E-02 -1.3031625E-02 16 2.5232943E-01 7.4626086E-02 17 2.7521114E-01 8.1654009E-02 18 -5.0471964E-01 -1.5213886E-01 19 -6.7107245E-01 -2.0778189E-01 20 9.2624455E-01 3.0468103E-01 21 8.9349416E-01 3.1706689E-01 22 -1.0327377E+00 -4.6525891E-01 23 -6.0954506E-01 -4.9392993E-01 24 1.9040333E-02 5.8214387E-01 25 -8.9637482E-03 7.0217475E-01 Small component for kappa = -1 1 2 3 4 5 1 -5.8212613E-04 -2.4314758E-04 -1.1892936E-04 -6.2015392E-05 -3.1089866E-05 2 -1.9621578E-03 -8.2014725E-04 -4.0111045E-04 -2.0925434E-04 -1.0488878E-04 3 -3.9035536E-03 -1.6322896E-03 -7.9859066E-04 -4.1640504E-04 -2.0876430E-04 4 -7.3825580E-03 -3.0932859E-03 -1.5133827E-03 -7.8970958E-04 -3.9583402E-04 5 -1.3009424E-02 -5.4583918E-03 -2.6723558E-03 -1.3934667E-03 -6.9867864E-04 6 -2.2281574E-02 -9.3945956E-03 -4.6013585E-03 -2.4021392E-03 -1.2040857E-03 7 -3.6750545E-02 -1.5591039E-02 -7.6502128E-03 -3.9907389E-03 -2.0013543E-03 8 -5.8513881E-02 -2.5222057E-02 -1.2406804E-02 -6.4853779E-03 -3.2516642E-03 9 -8.7055112E-02 -3.8602476E-02 -1.9115089E-02 -9.9927600E-03 -5.0149719E-03 10 -1.1177733E-01 -5.2760217E-02 -2.6445464E-02 -1.3897841E-02 -6.9767523E-03 11 -1.0709425E-01 -5.5825040E-02 -2.8651062E-02 -1.5101236E-02 -7.6007160E-03 12 -5.7359747E-02 -2.7650161E-02 -1.3750393E-02 -7.2540190E-03 -3.6312737E-03 13 -9.9654663E-03 3.3782703E-02 2.6868669E-02 1.5964450E-02 8.2608366E-03 14 -1.1491004E-04 5.9581072E-02 5.9200008E-02 3.7078644E-02 1.9621724E-02 15 -1.7816569E-05 2.1727771E-02 1.9885853E-02 1.3470431E-02 7.2076966E-03 16 2.5750305E-07 1.1188053E-03 -3.8671217E-02 -4.3656750E-02 -2.6975766E-02 17 4.5671947E-06 8.1718207E-05 -2.0922656E-02 -2.9102665E-02 -1.9894903E-02 18 -3.4515351E-06 -3.5599152E-05 -1.1044359E-03 2.2764060E-02 2.3349051E-02 19 1.8159120E-06 1.1418022E-05 -1.4206480E-04 1.3580407E-02 2.0395670E-02 20 -8.4064036E-07 -3.7566460E-06 5.0411525E-05 4.0507601E-04 -1.3321763E-02 21 3.6506925E-07 1.2623207E-06 -1.5554785E-05 6.4495894E-05 -6.1267836E-03 22 -1.3585413E-07 -3.1904888E-07 4.3591023E-06 -1.7272781E-05 1.0289909E-05 23 4.6423637E-08 6.5997083E-08 -1.0612000E-06 3.8791873E-06 -3.2430205E-05 24 -1.5424070E-08 -1.0369108E-08 2.1259412E-07 -7.5850077E-07 6.1253234E-06 25 5.4302628E-09 1.3488473E-09 -4.7914381E-08 1.5344474E-07 -1.2669752E-06 6 7 1 -1.3875833E-05 -4.0658359E-06 2 -4.6793488E-05 -1.3711641E-05 3 -9.3183291E-05 -2.7303998E-05 4 -1.7656852E-04 -5.1739479E-05 5 -3.1190490E-04 -9.1391764E-05 6 -5.3703855E-04 -1.5736930E-04 7 -8.9361047E-04 -2.6183721E-04 8 -1.4501734E-03 -4.2495684E-04 9 -2.2400045E-03 -6.5635279E-04 10 -3.1113934E-03 -9.1183309E-04 11 -3.4004151E-03 -9.9640444E-04 12 -1.6096207E-03 -4.7189833E-04 13 3.6958649E-03 1.0848908E-03 14 8.9116519E-03 2.6160978E-03 15 3.2005909E-03 9.4199731E-04 16 -1.2558223E-02 -3.7139638E-03 17 -9.8403494E-03 -2.9195771E-03 18 1.2760212E-02 3.8461577E-03 19 1.2098863E-02 3.7460932E-03 20 -1.1517766E-02 -3.7885362E-03 21 -7.5950532E-03 -2.6951616E-03 22 5.7116963E-03 2.5730429E-03 23 2.1008062E-03 1.7022944E-03 24 -3.5681240E-05 -1.0912442E-03 25 1.0185584E-05 -7.9820962E-04 Large component for kappa = 1 1 2 3 4 5 1 2.2595913E-04 1.1738645E-04 6.1243184E-05 2.9875200E-05 1.2437554E-05 2 6.6110236E-04 3.4349517E-04 1.7921430E-04 8.7432383E-05 3.6399371E-05 3 1.5291025E-03 7.9484241E-04 4.1475045E-04 2.0231572E-04 8.4228649E-05 4 3.2638304E-03 1.6978333E-03 8.8607626E-04 4.3237562E-04 1.8000549E-04 5 6.7748170E-03 3.5317590E-03 1.8442426E-03 8.9956332E-04 3.7453278E-04 6 1.4110199E-02 7.3852749E-03 3.8600530E-03 1.8852330E-03 7.8489653E-04 7 3.0221600E-02 1.5967587E-02 8.3666642E-03 4.0813234E-03 1.6997116E-03 8 6.6796702E-02 3.5824059E-02 1.8837414E-02 9.2261441E-03 3.8422330E-03 9 1.4503520E-01 8.0017861E-02 4.2394609E-02 2.0704658E-02 8.6295573E-03 10 2.7417854E-01 1.5641207E-01 8.3561103E-02 4.1217369E-02 1.7177895E-02 11 3.6943583E-01 2.1173111E-01 1.1316358E-01 5.4954838E-02 2.2927624E-02 12 2.5985525E-01 3.7703716E-02 -4.5503040E-03 -4.2031003E-03 -2.1490910E-03 13 5.9268407E-02 -4.2226653E-01 -3.5315959E-01 -1.9877384E-01 -8.4899360E-02 14 8.4834919E-04 -5.2275117E-01 -4.3753162E-01 -2.2900674E-01 -9.8070836E-02 15 4.1710629E-04 -1.5264497E-01 3.1133455E-01 2.5546608E-01 1.2152040E-01 16 -2.5544542E-04 -5.1758672E-03 7.3611815E-01 7.0378531E-01 3.3777016E-01 17 8.1573815E-05 -8.9427300E-04 2.0504015E-01 -2.5113389E-01 -1.8801758E-01 18 -2.5613369E-05 4.2564594E-04 3.1994977E-03 -8.6514844E-01 -6.4534446E-01 19 1.4211678E-05 -1.3566684E-04 7.4428437E-04 -1.6616771E-01 2.4594536E-01 20 -5.3377857E-06 5.5249849E-05 -2.8181067E-04 -4.7860605E-04 8.0048205E-01 21 1.4433862E-06 -1.5129955E-05 6.8881308E-05 -2.8033118E-04 1.9913032E-01 Small component for kappa = 1 1 2 3 4 5 1 -8.7334079E-05 -4.5411802E-05 -2.3699028E-05 -1.1554185E-05 -4.8105181E-06 2 -2.7810612E-04 -1.4467662E-04 -7.5501157E-05 -3.6865410E-05 -1.5346909E-05 3 -6.6368573E-04 -3.4605959E-04 -1.8072826E-04 -8.8090477E-05 -3.6678752E-05 4 -1.4589971E-03 -7.6216467E-04 -3.9813313E-04 -1.9456076E-04 -8.0995940E-05 5 -3.1019462E-03 -1.6287437E-03 -8.5211183E-04 -4.1527032E-04 -1.7293500E-04 6 -6.4869887E-03 -3.4223488E-03 -1.7919900E-03 -8.7681076E-04 -3.6505171E-04 7 -1.3214524E-02 -7.0445340E-03 -3.6994959E-03 -1.8035293E-03 -7.5126846E-04 8 -2.5482332E-02 -1.3761069E-02 -7.2470307E-03 -3.5541280E-03 -1.4801461E-03 9 -4.4032026E-02 -2.4444261E-02 -1.2970063E-02 -6.3325764E-03 -2.6397312E-03 10 -6.1924147E-02 -3.5567465E-02 -1.9029094E-02 -9.3941616E-03 -3.9153370E-03 11 -5.9685519E-02 -3.4642245E-02 -1.8577174E-02 -9.0258404E-03 -3.7665378E-03 12 -2.8977597E-02 -4.2491700E-03 5.0534642E-04 4.6016711E-04 2.3675967E-04 13 -3.6384135E-03 3.4971509E-02 2.9090531E-02 1.6358507E-02 6.9855201E-03 14 7.0839866E-04 3.0952797E-02 2.5884624E-02 1.3555437E-02 5.8055149E-03 15 4.7336266E-04 6.4327896E-03 -1.2970209E-02 -1.0648322E-02 -5.0661258E-03 16 2.8380537E-04 1.5168639E-04 -2.1815969E-02 -2.0866593E-02 -1.0015461E-02 17 1.8471209E-04 1.6087684E-05 -4.2439004E-03 5.2317989E-03 3.9134471E-03 18 1.0503935E-04 -7.0764043E-06 -2.5918630E-05 1.2135100E-02 9.0498641E-03 19 6.7274877E-05 3.6078376E-07 5.0166232E-06 1.5315618E-03 -2.2624534E-03 20 2.5521311E-05 -6.0090352E-07 6.2697574E-06 3.3497302E-06 -4.7347229E-03 21 2.8374914E-05 -2.9675958E-07 4.7934211E-06 1.5750370E-06 -7.2110062E-04 Large component for kappa = -2 1 2 3 4 5 1 6.0845928E-07 3.3214478E-07 1.7557457E-07 8.4351680E-08 3.3058225E-08 2 3.4359314E-06 1.8714651E-06 9.8725313E-07 4.8186744E-07 1.8847066E-07 3 1.7533878E-05 9.5929251E-06 5.0724030E-06 2.4443973E-06 9.5766764E-07 4 8.2809269E-05 4.5320729E-05 2.3942078E-05 1.1663631E-05 4.5635055E-06 5 3.7432547E-04 2.0599356E-04 1.0906733E-04 5.2657088E-05 2.0628005E-05 6 1.6326100E-03 9.0104098E-04 4.7706205E-04 2.3228283E-04 9.0905961E-05 7 6.7053914E-03 3.7318275E-03 1.9814016E-03 9.5807999E-04 3.7534505E-04 8 2.4993261E-02 1.4056053E-02 7.4784677E-03 3.6442729E-03 1.4266948E-03 9 8.0169016E-02 4.6217329E-02 2.4763913E-02 1.2002481E-02 4.7046655E-03 10 2.0521935E-01 1.2287532E-01 6.6466430E-02 3.2559735E-02 1.2757876E-02 11 3.6435739E-01 2.3006671E-01 1.2642952E-01 6.1481347E-02 2.4142875E-02 12 3.5373447E-01 1.8252657E-01 9.1564775E-02 4.4846224E-02 1.7442599E-02 13 1.2819957E-01 -2.5553817E-01 -2.2526605E-01 -1.2676468E-01 -5.0827750E-02 14 4.8812015E-03 -5.9769112E-01 -5.3781821E-01 -2.8999634E-01 -1.1717976E-01 15 2.1208326E-03 -2.7633137E-01 1.8067202E-02 4.4164301E-02 2.3139118E-02 16 -1.3251306E-03 -2.0867558E-02 7.6367699E-01 7.0272895E-01 3.1231405E-01 17 6.3833703E-04 -1.3179771E-03 3.7159074E-01 1.2147244E-01 3.3615867E-02 18 -2.8514427E-04 7.3656448E-04 1.4990402E-02 -9.0007317E-01 -6.0626881E-01 19 1.3516769E-04 -2.5596767E-04 2.3395923E-03 -3.3306926E-01 -7.9861260E-02 20 -5.4330176E-05 1.0870124E-04 -1.0441066E-03 2.0153375E-03 7.7550208E-01 21 1.4943741E-05 -3.0184610E-05 2.9287673E-04 -3.2578098E-03 4.0456507E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.0816693E-06 -5.9338469E-07 -3.1487961E-07 -1.4708707E-07 -5.7855876E-08 2 -6.3074686E-06 -3.4162899E-06 -1.7965599E-06 -8.9237796E-07 -3.4824421E-07 3 -2.9513153E-05 -1.6128335E-05 -8.5345188E-06 -4.0666964E-06 -1.5954547E-06 4 -1.2306981E-04 -6.6886624E-05 -3.5250811E-05 -1.7276481E-05 -6.7535319E-06 5 -4.6141618E-04 -2.5201363E-04 -1.3322664E-04 -6.4056913E-05 -2.5102383E-05 6 -1.5703503E-03 -8.5702492E-04 -4.5239718E-04 -2.2053656E-04 -8.6274593E-05 7 -4.7649472E-03 -2.6188761E-03 -1.3862844E-03 -6.6909839E-04 -2.6211763E-04 8 -1.2646428E-02 -7.0151839E-03 -3.7194954E-03 -1.8118855E-03 -7.0914993E-04 9 -2.8347437E-02 -1.6123289E-02 -8.6110133E-03 -4.1688341E-03 -1.6338307E-03 10 -5.0413246E-02 -2.9813781E-02 -1.6079549E-02 -7.8721710E-03 -3.0839860E-03 11 -6.2358868E-02 -3.8973117E-02 -2.1371282E-02 -1.0386358E-02 -4.0781483E-03 12 -4.2462470E-02 -2.1850931E-02 -1.0990646E-02 -5.3865298E-03 -2.0956332E-03 13 -1.0778743E-02 2.0978142E-02 1.8454313E-02 1.0381802E-02 4.1621051E-03 14 -2.9521728E-04 3.5332711E-02 3.1723007E-02 1.7099110E-02 6.9087787E-03 15 -8.9071397E-05 1.1644006E-02 -7.1351382E-04 -1.8183388E-03 -9.5571642E-04 16 3.9092560E-05 6.2196690E-04 -2.2671568E-02 -2.0848757E-02 -9.2647306E-03 17 -1.3071145E-05 2.7451545E-05 -7.7483028E-03 -2.5373239E-03 -7.0426563E-04 18 3.8580628E-06 -1.0312278E-05 -2.1015299E-04 1.2621246E-02 8.5001243E-03 19 -1.1695140E-06 2.3422426E-06 -2.1661885E-05 3.0670878E-03 7.3564038E-04 20 2.8711096E-07 -6.3529392E-07 6.2235919E-06 -1.1936107E-05 -4.5875181E-03 21 -4.3289685E-08 1.0674052E-07 -1.0746464E-06 1.1812904E-05 -1.4664436E-03 Large component for kappa = 2 1 2 3 4 1 5.7499619E-04 3.2479118E-04 1.4687957E-04 3.6424864E-05 2 1.1026099E-03 6.2458973E-04 2.7881175E-04 6.9446818E-05 3 5.2441597E-03 2.9838342E-03 1.3548588E-03 3.3583597E-04 4 1.9270894E-02 1.1041619E-02 4.9619810E-03 1.2348705E-03 5 6.8357605E-02 3.9713667E-02 1.8085300E-02 4.4892545E-03 6 1.8775809E-01 1.1088228E-01 5.0214803E-02 1.2507161E-02 7 3.5519912E-01 2.0704712E-01 9.4619756E-02 2.3475653E-02 8 3.7934934E-01 1.6659551E-01 6.5931629E-02 1.6173890E-02 9 1.7461135E-01 -2.0111739E-01 -1.3178609E-01 -3.4869578E-02 10 2.2974301E-02 -5.3580785E-01 -3.3297879E-01 -8.5826233E-02 11 8.0678096E-04 -3.5034402E-01 -7.1024295E-02 -1.2263252E-02 12 -1.4963104E-04 -5.6795461E-02 5.2125351E-01 1.7290438E-01 13 6.4359980E-05 1.2433317E-03 5.1439836E-01 1.4242427E-01 14 -3.6201549E-05 -6.5320090E-04 1.2046721E-01 -1.5863001E-01 15 1.1942149E-05 2.3601074E-04 4.9596460E-04 -5.2646193E-01 16 -3.1208029E-06 -5.6676631E-05 9.3484795E-04 -5.3637561E-01 Small component for kappa = 2 1 2 3 4 1 -2.0459497E-04 -1.1588160E-04 -5.2852669E-05 -1.3075955E-05 2 -5.0908712E-04 -2.8858663E-04 -1.2816598E-04 -3.1978361E-05 3 -1.7891342E-03 -1.0193009E-03 -4.6422509E-04 -1.1497694E-04 4 -5.4214733E-03 -3.1077027E-03 -1.3954769E-03 -3.4739071E-04 5 -1.4064512E-02 -8.1739883E-03 -3.7239773E-03 -9.2429731E-04 6 -2.7889451E-02 -1.6480926E-02 -7.4636726E-03 -1.8591311E-03 7 -3.7610284E-02 -2.1955006E-02 -1.0037638E-02 -2.4904569E-03 8 -2.8756084E-02 -1.2684031E-02 -5.0296331E-03 -1.2342915E-03 9 -9.3978186E-03 1.0909964E-02 7.1445951E-03 1.8903750E-03 10 -8.4092927E-04 2.0697311E-02 1.2862808E-02 3.3154650E-03 11 6.3605391E-06 9.6369925E-03 1.9605824E-03 3.3949279E-04 12 1.2015171E-05 1.0726446E-03 -9.9000621E-03 -3.2838479E-03 13 4.2316637E-06 -1.8224233E-05 -6.6766062E-03 -1.8488101E-03 14 1.7297052E-06 4.3147326E-06 -1.0170520E-03 1.3399626E-03 15 6.1704280E-07 -1.5141930E-06 -2.3258035E-06 2.7714793E-03 16 1.7347826E-07 3.2768270E-08 -2.5917431E-06 1.5358367E-03 Large component for kappa = -3 1 2 3 4 1 1.2657710E-04 7.1782130E-05 3.2638200E-05 7.8242662E-06 2 5.2093701E-04 2.9637459E-04 1.3055796E-04 3.1642477E-05 3 2.9145942E-03 1.6627312E-03 7.5301316E-04 1.8087802E-04 4 1.4006234E-02 8.0473706E-03 3.5909477E-03 8.6750717E-04 5 5.6494929E-02 3.2882309E-02 1.4882700E-02 3.5838818E-03 6 1.6988391E-01 1.0077843E-01 4.5390379E-02 1.0970279E-02 7 3.4324601E-01 2.0251497E-01 9.2131341E-02 2.2190263E-02 8 3.9311512E-01 1.8750070E-01 7.6954076E-02 1.8421433E-02 9 1.9580238E-01 -1.5961250E-01 -1.0833068E-01 -2.7921149E-02 10 2.9010845E-02 -5.2814747E-01 -3.2682140E-01 -8.1742978E-02 11 9.0759746E-04 -3.8303151E-01 -1.1680091E-01 -2.4812835E-02 12 -6.2910673E-05 -6.9583559E-02 4.8404694E-01 1.5448577E-01 13 2.5652882E-05 1.1996373E-03 5.4584742E-01 1.5400085E-01 14 -2.3824549E-05 -8.6588080E-04 1.4364635E-01 -1.1899916E-01 15 7.2952268E-06 3.0604101E-04 1.6968862E-03 -5.1138123E-01 16 -1.9721926E-06 -7.3466859E-05 1.1251055E-03 -5.7597291E-01 Small component for kappa = -3 1 2 3 4 1 -1.0077516E-04 -5.6972846E-05 -2.6030380E-05 -6.2280110E-06 2 -3.2419443E-04 -1.8385794E-04 -8.0691437E-05 -1.9574516E-05 3 -1.2780367E-03 -7.2666229E-04 -3.2921741E-04 -7.9039829E-05 4 -4.3527493E-03 -2.4930056E-03 -1.1112126E-03 -2.6845478E-04 5 -1.2241881E-02 -7.1045831E-03 -3.2139134E-03 -7.7382279E-04 6 -2.5819121E-02 -1.5277917E-02 -6.8769452E-03 -1.6619660E-03 7 -3.6827964E-02 -2.1688389E-02 -9.8634049E-03 -2.3754982E-03 8 -3.0063487E-02 -1.4337087E-02 -5.8874278E-03 -1.4094774E-03 9 -1.0696816E-02 8.6585340E-03 5.8769763E-03 1.5147726E-03 10 -1.1259055E-03 2.0425255E-02 1.2634208E-02 3.1598394E-03 11 -2.5018531E-05 1.0549516E-02 3.2191512E-03 6.8420034E-04 12 1.1875876E-06 1.3229918E-03 -9.1958428E-03 -2.9346840E-03 13 -3.2862521E-07 -1.5524547E-05 -7.0869138E-03 -1.9993425E-03 14 1.9926374E-07 7.2946895E-06 -1.2136321E-03 1.0052223E-03 15 -3.7609748E-08 -1.6032810E-06 -8.9361120E-06 2.6921331E-03 16 5.4295401E-09 2.0824422E-07 -3.2211935E-06 1.6492447E-03 Large component for kappa = 3 1 2 1 1.0846674E-03 3.6197809E-04 2 4.1471248E-03 1.3608155E-03 3 2.2305347E-02 7.4591131E-03 4 7.6884110E-02 2.5509063E-02 5 1.9764725E-01 6.6145128E-02 6 3.5122506E-01 1.0972439E-01 7 3.7937241E-01 9.4785148E-02 8 2.1090116E-01 -8.5677998E-02 9 4.0301607E-02 -3.6016486E-01 10 -6.7839313E-04 -4.4417728E-01 11 8.5527878E-04 -2.9613142E-01 12 -1.8138055E-04 -1.1045245E-01 Small component for kappa = 3 1 2 1 -2.9630527E-04 -9.9100130E-05 2 -8.8628467E-04 -2.9057018E-04 3 -3.4016598E-03 -1.1379621E-03 4 -8.3924182E-03 -2.7842979E-03 5 -1.5505650E-02 -5.1902846E-03 6 -1.9705214E-02 -6.1577367E-03 7 -1.5076438E-02 -3.7691600E-03 8 -5.8860692E-03 2.3905746E-03 9 -7.5506034E-04 6.7725645E-03 10 8.9244240E-06 5.4853775E-03 11 -6.5583483E-06 2.3500260E-03 12 8.9716784E-07 5.3706956E-04 Large component for kappa = -4 1 2 1 7.9033592E-04 2.6099495E-04 2 3.5689979E-03 1.1524467E-03 3 2.0089926E-02 6.6307042E-03 4 7.2709721E-02 2.3778141E-02 5 1.9105282E-01 6.3143852E-02 6 3.4663041E-01 1.0731209E-01 7 3.8381229E-01 9.6976041E-02 8 2.1939447E-01 -7.4408580E-02 9 4.3810778E-02 -3.4871746E-01 10 -6.3507985E-04 -4.4301301E-01 11 9.2258671E-04 -3.0763155E-01 12 -1.9297644E-04 -1.2609542E-01 Small component for kappa = -4 1 2 1 -2.4940029E-04 -8.2389623E-05 2 -7.9543547E-04 -2.5663259E-04 3 -3.1472982E-03 -1.0384807E-03 4 -8.0162422E-03 -2.6205167E-03 5 -1.5075505E-02 -4.9812599E-03 6 -1.9502097E-02 -6.0364423E-03 7 -1.5281319E-02 -3.8612044E-03 8 -6.1332336E-03 2.0772985E-03 9 -8.2437188E-04 6.5590386E-03 10 7.8015516E-06 5.4719087E-03 11 -7.3053266E-06 2.4415108E-03 12 9.3294176E-07 6.1320612E-04 Am. Basis set ATOMIC WEIGHT = 243.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.048261382974D+04 Family set (25,21,16:9,12:10) -3.048258758961E+04 26.3 mH s 5.463606116E+07 1.408590277E+07 4.538104282E+06 1.582377131E+06 5.875099725E+05 2.270748023E+05 9.080744507E+04 3.714483156E+04 1.541067852E+04 6.487329938E+03 2.791722040E+03 1.234153857E+03 5.587430860E+02 2.631602273E+02 1.283328574E+02 6.443479580E+01 3.271236848E+01 1.649491720E+01 8.362795928E+00 3.993866480E+00 1.861550290E+00 7.819841281E-01 3.018165841E-01 8.877901353E-02 3.268595974E-02 p 2.680637175E+07 5.698707405E+06 1.438105946E+06 4.061329026E+05 1.252235976E+05 4.163398603E+04 1.486358029E+04 5.694568107E+03 2.334355508E+03 1.016007192E+03 4.647992072E+02 2.214551508E+02 1.071906045E+02 5.433178770E+01 2.749672569E+01 1.374234567E+01 6.775448772E+00 3.053787938E+00 1.307838241E+00 5.343327299E-01 1.983313426E-01 d 1.541067852E+04 6.487329938E+03 2.791722040E+03 1.234153857E+03 5.587430860E+02 2.631602273E+02 1.283328574E+02 6.443479580E+01 3.271236848E+01 1.649491720E+01 8.362795928E+00 3.993866480E+00 1.861550290E+00 7.819841281E-01 3.018165841E-01 8.877901353E-02 f 1.016007192E+03 4.647992072E+02 2.214551508E+02 1.071906045E+02 5.433178770E+01 2.749672569E+01 1.374234567E+01 6.775448772E+00 3.053787938E+00 1.307838241E+00 5.343327299E-01 1.983313426E-01 Large component for kappa = -1 1 2 3 4 5 1 5.7108977E-04 2.4067902E-04 1.1792172E-04 6.1649113E-05 3.1078770E-05 2 1.3555566E-03 5.7425640E-04 2.8159546E-04 1.4726573E-04 7.4240860E-05 3 2.7618715E-03 1.1770170E-03 5.7780952E-04 3.0220662E-04 1.5237430E-04 4 5.2754926E-03 2.2705835E-03 1.1163916E-03 5.8428042E-04 2.9459712E-04 5 1.0028308E-02 4.3693908E-03 2.1531517E-03 1.1271023E-03 5.6846786E-04 6 1.9003977E-02 8.4269074E-03 4.1638525E-03 2.1822631E-03 1.1006167E-03 7 3.6438439E-02 1.6498434E-02 8.1835398E-03 4.2900457E-03 2.1649005E-03 8 7.0648392E-02 3.2930328E-02 1.6408592E-02 8.6201461E-03 4.3496361E-03 9 1.3495266E-01 6.5397694E-02 3.2838100E-02 1.7262928E-02 8.7201361E-03 10 2.3336627E-01 1.2083615E-01 6.1408129E-02 3.2442108E-02 1.6389431E-02 11 3.1261544E-01 1.7768456E-01 9.2157100E-02 4.8792930E-02 2.4717117E-02 12 2.4007913E-01 1.1987548E-01 5.8497282E-02 3.0744403E-02 1.5423154E-02 13 6.0827594E-02 -2.4044323E-01 -1.9543268E-01 -1.1690111E-01 -6.0875414E-02 14 9.8252113E-04 -5.8434037E-01 -5.9081161E-01 -3.7227828E-01 -1.9852154E-01 15 2.9970238E-04 -2.9945558E-01 -2.6909868E-01 -1.8102357E-01 -9.6709537E-02 16 -8.9474352E-05 -2.1417086E-02 7.7734579E-01 8.8675002E-01 5.5194800E-01 17 -3.4608410E-05 -2.1983765E-03 5.7770440E-01 8.0355719E-01 5.5583372E-01 18 5.0792739E-05 1.3559299E-03 4.1813832E-02 -9.1413412E-01 -9.5700975E-01 19 -3.2846286E-05 -6.1354175E-04 7.6942891E-03 -7.4155753E-01 -1.1171130E+00 20 1.8635102E-05 2.9356480E-04 -3.9191426E-03 -3.0282204E-02 1.1043902E+00 21 -9.6698915E-06 -1.4534443E-04 1.7199591E-03 -7.4684603E-03 6.9766035E-01 22 4.0090413E-06 5.8009792E-05 -7.1837001E-04 3.0186725E-03 -3.2066030E-03 23 -1.4686527E-06 -2.0780934E-05 2.7315134E-04 -1.0889792E-03 8.9949591E-03 24 5.1841649E-07 7.3164556E-06 -9.4917697E-05 3.9515238E-04 -3.1282413E-03 25 -1.7525465E-07 -2.4697897E-06 3.2127176E-05 -1.3405183E-04 1.0695272E-03 6 7 1 1.3900767E-05 4.0281016E-06 2 3.3203619E-05 9.6215771E-06 3 6.8158963E-05 1.9750953E-05 4 1.3175403E-04 3.8179194E-05 5 2.5432119E-04 7.3697721E-05 6 4.9221976E-04 1.4263483E-04 7 9.6878990E-04 2.8074517E-04 8 1.9451687E-03 5.6367692E-04 9 3.9040525E-03 1.1314066E-03 10 7.3290431E-03 2.1239137E-03 11 1.1082940E-02 3.2123210E-03 12 6.8490061E-03 1.9838974E-03 13 -2.7334627E-02 -7.9303810E-03 14 -9.0371368E-02 -2.6250618E-02 15 -4.3046013E-02 -1.2493800E-02 16 2.5814594E-01 7.5426694E-02 17 2.7567393E-01 8.1077640E-02 18 -5.2549596E-01 -1.5709505E-01 19 -6.6828027E-01 -2.0405443E-01 20 9.7269782E-01 3.1554145E-01 21 8.5035825E-01 2.9999407E-01 22 -1.0566330E+00 -4.7540659E-01 23 -5.7850311E-01 -4.7115668E-01 24 2.0906128E-02 6.0057900E-01 25 -9.2417831E-03 6.8104689E-01 Small component for kappa = -1 1 2 3 4 5 1 -6.0881124E-04 -2.5568651E-04 -1.2521094E-04 -6.5439085E-05 -3.2990798E-05 2 -2.0460236E-03 -8.5987455E-04 -4.2103637E-04 -2.2014717E-04 -1.1096284E-04 3 -4.0457109E-03 -1.7010254E-03 -8.3321261E-04 -4.3544328E-04 -2.1954048E-04 4 -7.6112456E-03 -3.2065981E-03 -1.5706751E-03 -8.2146693E-04 -4.1403456E-04 5 -1.3340751E-02 -5.6281348E-03 -2.7587664E-03 -1.4417846E-03 -7.2699846E-04 6 -2.2748561E-02 -9.6435788E-03 -4.7288591E-03 -2.4743127E-03 -1.2471118E-03 7 -3.7376476E-02 -1.5940854E-02 -7.8311222E-03 -4.0943501E-03 -2.0649875E-03 8 -5.9344931E-02 -2.5707539E-02 -1.2659741E-02 -6.6325651E-03 -3.3437448E-03 9 -8.8119649E-02 -3.9240649E-02 -1.9451493E-02 -1.0191338E-02 -5.1438351E-03 10 -1.1301650E-01 -5.3478971E-02 -2.6826397E-02 -1.4128914E-02 -7.1312751E-03 11 -1.0829501E-01 -5.6362620E-02 -2.8930253E-02 -1.5278849E-02 -7.7348240E-03 12 -5.8139926E-02 -2.7553509E-02 -1.3618743E-02 -7.1869927E-03 -3.6116044E-03 13 -1.0161067E-02 3.4642895E-02 2.7632686E-02 1.6467014E-02 8.5651016E-03 14 -1.1659679E-04 6.0292021E-02 6.0016556E-02 3.7703747E-02 2.0089901E-02 15 -1.9875333E-05 2.1816748E-02 1.9604203E-02 1.3243458E-02 7.0888265E-03 16 1.2332182E-06 1.1097937E-03 -3.9393810E-02 -4.4756088E-02 -2.7831829E-02 17 4.1351037E-06 8.0356780E-05 -2.0979768E-02 -2.9113535E-02 -2.0135932E-02 18 -3.2896713E-06 -3.4943817E-05 -1.0744168E-03 2.3451106E-02 2.4521712E-02 19 1.7640329E-06 1.1106774E-05 -1.4370719E-04 1.3568232E-02 2.0425007E-02 20 -8.2438857E-07 -3.5929347E-06 5.0938884E-05 3.8337291E-04 -1.3946233E-02 21 3.5758008E-07 1.1833677E-06 -1.5458216E-05 6.4311376E-05 -6.0179306E-03 22 -1.3291976E-07 -2.9101458E-07 4.2563123E-06 -1.6823148E-05 1.8125806E-05 23 4.5880567E-08 5.8591780E-08 -1.0348303E-06 3.7595315E-06 -3.1312043E-05 24 -1.5457524E-08 -8.6216422E-09 2.0869008E-07 -7.3541805E-07 5.9179035E-06 25 5.5023205E-09 8.7207466E-10 -4.7542178E-08 1.4978327E-07 -1.2316979E-06 6 7 1 -1.4757975E-05 -4.2765227E-06 2 -4.9619087E-05 -1.4378214E-05 3 -9.8217034E-05 -2.8461177E-05 4 -1.8512153E-04 -5.3642749E-05 5 -3.2528470E-04 -9.4261218E-05 6 -5.5754426E-04 -1.6155940E-04 7 -9.2410429E-04 -2.6779093E-04 8 -1.4947918E-03 -4.3314790E-04 9 -2.3027007E-03 -6.6730983E-04 10 -3.1880033E-03 -9.2382843E-04 11 -3.4678071E-03 -1.0050968E-03 12 -1.6052205E-03 -4.6501233E-04 13 3.8440877E-03 1.1151971E-03 14 9.1436908E-03 2.6559283E-03 15 3.1587551E-03 9.1691100E-04 16 -1.3013801E-02 -3.8023184E-03 17 -9.9854043E-03 -2.9367414E-03 18 1.3461030E-02 4.0239374E-03 19 1.2218466E-02 3.7307966E-03 20 -1.2280095E-02 -3.9834844E-03 21 -7.3333922E-03 -2.5870834E-03 22 5.9051066E-03 2.6567179E-03 23 2.0085647E-03 1.6358163E-03 24 -3.9355531E-05 -1.1308854E-03 25 1.0555008E-05 -7.7813645E-04 Large component for kappa = 1 1 2 3 4 5 1 2.3548110E-04 1.2248948E-04 6.4072008E-05 3.1456495E-05 1.3124986E-05 2 6.8841441E-04 3.5814250E-04 1.8734268E-04 9.1987126E-05 3.8380755E-05 3 1.5849261E-03 8.2491127E-04 4.3156198E-04 2.1187249E-04 8.8403369E-05 4 3.3652554E-03 1.7528018E-03 9.1713978E-04 4.5041945E-04 1.8793490E-04 5 6.9450282E-03 3.6249227E-03 1.8978105E-03 9.3164997E-04 3.8875269E-04 6 1.4369081E-02 7.5292928E-03 3.9454117E-03 1.9393558E-03 8.0923282E-04 7 3.0543477E-02 1.6153717E-02 8.4858991E-03 4.1660244E-03 1.7388185E-03 8 6.7012866E-02 3.5967035E-02 1.8959181E-02 9.3459902E-03 3.9009016E-03 9 1.4479540E-01 7.9916679E-02 4.2445601E-02 2.0860728E-02 8.7136667E-03 10 2.7339629E-01 1.5590455E-01 8.3467669E-02 4.1441723E-02 1.7310848E-02 11 3.6911827E-01 2.1127676E-01 1.1315744E-01 5.5273151E-02 2.3108281E-02 12 2.6090054E-01 3.8509525E-02 -4.2147398E-03 -4.0296005E-03 -2.0841133E-03 13 6.0032735E-02 -4.1975304E-01 -3.5205689E-01 -1.9986027E-01 -8.5615390E-02 14 8.9979589E-04 -5.2285057E-01 -4.3919875E-01 -2.3108921E-01 -9.9185268E-02 15 4.2463501E-04 -1.5474105E-01 3.0797397E-01 2.5476773E-01 1.2171349E-01 16 -2.5713714E-04 -5.1883433E-03 7.3860121E-01 7.1585659E-01 3.4542002E-01 17 8.1711595E-05 -9.6175523E-04 2.0525970E-01 -2.6572272E-01 -1.9988796E-01 18 -2.5081754E-05 4.5932202E-04 3.2914466E-03 -8.6748362E-01 -6.4941795E-01 19 1.3791305E-05 -1.5081271E-04 6.5354663E-04 -1.5588710E-01 2.7952426E-01 20 -5.1586466E-06 6.1186281E-05 -2.4411542E-04 -8.5492452E-04 7.9489557E-01 21 1.3987574E-06 -1.6823230E-05 5.9690000E-05 -7.1427653E-05 1.8119624E-01 Small component for kappa = 1 1 2 3 4 5 1 -9.1712058E-05 -4.7749378E-05 -2.4984147E-05 -1.2258957E-05 -5.1152527E-06 2 -2.9170976E-04 -1.5194600E-04 -7.9500057E-05 -3.9069037E-05 -1.6300614E-05 3 -6.9274952E-04 -3.6167400E-04 -1.8937827E-04 -9.2899029E-05 -3.8766402E-05 4 -1.5133468E-03 -7.9154263E-04 -4.1454501E-04 -2.0389480E-04 -8.5072113E-05 5 -3.1953045E-03 -1.6798823E-03 -8.8118273E-04 -4.3218480E-04 -1.8037562E-04 6 -6.6369390E-03 -3.5057586E-03 -1.8403773E-03 -9.0635892E-04 -3.7820399E-04 7 -1.3443533E-02 -7.1754723E-03 -3.7782468E-03 -1.8536530E-03 -7.7384741E-04 8 -2.5830408E-02 -1.3963284E-02 -7.3720048E-03 -3.6391432E-03 -1.5189856E-03 9 -4.4578192E-02 -2.4763977E-02 -1.3173233E-02 -6.4723080E-03 -2.7038898E-03 10 -6.2749751E-02 -3.6036151E-02 -1.9321955E-02 -9.6019132E-03 -4.0111044E-03 11 -6.0638896E-02 -3.5162711E-02 -1.8897886E-02 -9.2353515E-03 -3.8619896E-03 12 -2.9571560E-02 -4.4161442E-03 4.7251620E-04 4.4564236E-04 2.3222585E-04 13 -3.7341666E-03 3.5373415E-02 2.9503747E-02 1.6733391E-02 7.1666414E-03 14 7.3690660E-04 3.1517659E-02 2.6451589E-02 1.3925524E-02 5.9774660E-03 15 4.9507413E-04 6.6417905E-03 -1.3063525E-02 -1.0812314E-02 -5.1664877E-03 16 2.9618820E-04 1.5423561E-04 -2.2298794E-02 -2.1621522E-02 -1.0433915E-02 17 1.9357018E-04 1.7359000E-05 -4.3301883E-03 5.6429035E-03 4.2411071E-03 18 1.1089314E-04 -7.9687953E-06 -2.6846657E-05 1.2372171E-02 9.2598713E-03 19 6.9947641E-05 3.3749358E-07 6.2812122E-06 1.4561781E-03 -2.6060624E-03 20 2.7181255E-05 -7.1822786E-07 6.3751882E-06 5.6397876E-06 -4.7400307E-03 21 2.8908018E-05 -3.5897987E-07 4.9381493E-06 8.0955887E-07 -6.5766071E-04 Large component for kappa = -2 1 2 3 4 5 1 6.2076238E-07 3.3979951E-07 1.8023850E-07 8.7096632E-08 3.4054004E-08 2 3.4636232E-06 1.8911340E-06 1.0007727E-06 4.9180955E-07 1.9193231E-07 3 1.7509369E-05 9.6052761E-06 5.0961090E-06 2.4706450E-06 9.6570217E-07 4 8.1982310E-05 4.4978944E-05 2.3837461E-05 1.1690213E-05 4.5636935E-06 5 3.6772913E-04 2.0290275E-04 1.0779200E-04 5.2361162E-05 2.0464675E-05 6 1.5944903E-03 8.8221907E-04 4.6860526E-04 2.2967470E-04 8.9684055E-05 7 6.5303028E-03 3.6439483E-03 1.9412295E-03 9.4448125E-04 3.6916567E-04 8 2.4365099E-02 1.3734570E-02 7.3308191E-03 3.5958077E-03 1.4045708E-03 9 7.8495996E-02 4.5344878E-02 2.4374914E-02 1.1887402E-02 4.6488252E-03 10 2.0237756E-01 1.2133321E-01 6.5827751E-02 3.2458493E-02 1.2689934E-02 11 3.6269838E-01 2.2930577E-01 1.2640540E-01 6.1847116E-02 2.4230064E-02 12 3.5663136E-01 1.8620274E-01 9.4125876E-02 4.6473874E-02 1.8045617E-02 13 1.3170276E-01 -2.4743402E-01 -2.1997408E-01 -1.2503663E-01 -5.0058699E-02 14 5.3369156E-03 -5.9746321E-01 -5.3978256E-01 -2.9289862E-01 -1.1811584E-01 15 2.1874313E-03 -2.8283469E-01 5.2952171E-03 3.5467112E-02 1.9500572E-02 16 -1.3599524E-03 -2.2025034E-02 7.6458669E-01 7.1285534E-01 3.1684272E-01 17 6.5169166E-04 -1.3060291E-03 3.7750008E-01 1.2214498E-01 3.2569729E-02 18 -2.8667779E-04 7.3805389E-04 1.5547840E-02 -9.0942095E-01 -6.1304698E-01 19 1.3451153E-04 -2.5526604E-04 2.1689925E-03 -3.2501694E-01 -6.0886198E-02 20 -5.3758122E-05 1.0798936E-04 -9.7192035E-04 2.9824822E-03 7.8318693E-01 21 1.4827834E-05 -3.0072728E-05 2.7539133E-04 -3.2487534E-03 3.8740876E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.0913272E-06 -6.0071984E-07 -3.2003582E-07 -1.5006366E-07 -5.8876818E-08 2 -6.3188981E-06 -3.4294403E-06 -1.8085291E-06 -9.0562875E-07 -3.5267444E-07 3 -2.9351945E-05 -1.6087837E-05 -8.5437455E-06 -4.0921957E-06 -1.6016128E-06 4 -1.2183035E-04 -6.6367160E-05 -3.5084115E-05 -1.7318549E-05 -6.7551119E-06 5 -4.5540193E-04 -2.4941176E-04 -1.3230306E-04 -6.3983580E-05 -2.5015148E-05 6 -1.5487902E-03 -8.4728525E-04 -4.4866922E-04 -2.2020108E-04 -8.5951002E-05 7 -4.7066300E-03 -2.5932981E-03 -1.3773081E-03 -6.6881736E-04 -2.6140152E-04 8 -1.2540711E-02 -6.9709773E-03 -3.7075890E-03 -1.8179999E-03 -7.0994743E-04 9 -2.8271971E-02 -1.6108639E-02 -8.6303212E-03 -4.2039377E-03 -1.6437781E-03 10 -5.0651784E-02 -2.9985310E-02 -1.6218853E-02 -7.9923754E-03 -3.1240963E-03 11 -6.3222416E-02 -3.9551383E-02 -2.1754613E-02 -1.0637254E-02 -4.1669276E-03 12 -4.3584467E-02 -2.2686208E-02 -1.1496356E-02 -5.6797382E-03 -2.2059987E-03 13 -1.1272436E-02 2.0657461E-02 1.8326972E-02 1.0414581E-02 4.1688939E-03 14 -3.2858033E-04 3.5954982E-02 3.2409573E-02 1.7579394E-02 7.0885958E-03 15 -9.3622119E-05 1.2139914E-02 -1.7869950E-04 -1.4785388E-03 -8.1717117E-04 16 4.0895806E-05 6.6883140E-04 -2.3123406E-02 -2.1544596E-02 -9.5747498E-03 17 -1.3615157E-05 2.7740702E-05 -8.0246411E-03 -2.6013192E-03 -6.9599075E-04 18 3.9477691E-06 -1.0512115E-05 -2.2162468E-04 1.2966335E-02 8.7393500E-03 19 -1.1806377E-06 2.3697051E-06 -2.0366952E-05 3.0331465E-03 5.6849039E-04 20 2.8665736E-07 -6.3726957E-07 5.8464196E-06 -1.7802344E-05 -4.6708107E-03 21 -4.3062973E-08 1.0687043E-07 -1.0145761E-06 1.1808416E-05 -1.4076467E-03 Large component for kappa = 2 1 2 3 4 1 5.8435048E-04 3.3161260E-04 1.5133669E-04 3.7008023E-05 2 1.1126676E-03 6.3313164E-04 2.8528665E-04 7.0075884E-05 3 5.2786493E-03 3.0176134E-03 1.3827548E-03 3.3797696E-04 4 1.9329262E-02 1.1125798E-02 5.0465603E-03 1.2385339E-03 5 6.8482921E-02 3.9973852E-02 1.8372852E-02 4.4972170E-03 6 1.8798055E-01 1.1151205E-01 5.0973280E-02 1.2520682E-02 7 3.5550978E-01 2.0814753E-01 9.5999733E-02 2.3485871E-02 8 3.7929700E-01 1.6658042E-01 6.6295308E-02 1.6026407E-02 9 1.7412678E-01 -2.0411079E-01 -1.3536639E-01 -3.5367088E-02 10 2.2644654E-02 -5.3799261E-01 -3.3855815E-01 -8.6121578E-02 11 8.1286552E-04 -3.4654679E-01 -6.4011126E-02 -9.8317254E-03 12 -1.7666766E-04 -5.4876968E-02 5.3229111E-01 1.7468430E-01 13 6.8982298E-05 1.1176615E-03 5.0800574E-01 1.3565007E-01 14 -3.9770036E-05 -6.0575637E-04 1.1361267E-01 -1.6707636E-01 15 1.2817345E-05 2.1371311E-04 -3.8406896E-05 -5.2383748E-01 16 -3.3668878E-06 -5.1744973E-05 9.4830923E-04 -5.3433039E-01 Small component for kappa = 2 1 2 3 4 1 -2.0824781E-04 -1.1851828E-04 -5.4548460E-05 -1.3306851E-05 2 -5.1661205E-04 -2.9416584E-04 -1.3187205E-04 -3.2449773E-05 3 -1.8135570E-03 -1.0381723E-03 -4.7716995E-04 -1.1653320E-04 4 -5.4928713E-03 -3.1630999E-03 -1.4336246E-03 -3.5195212E-04 5 -1.4252015E-02 -8.3221633E-03 -3.8267408E-03 -9.3659198E-04 6 -2.8265977E-02 -1.6778762E-02 -7.6697885E-03 -1.8840868E-03 7 -3.8119303E-02 -2.2351845E-02 -1.0313474E-02 -2.5232140E-03 8 -2.9119846E-02 -1.2847163E-02 -5.1234509E-03 -1.2390492E-03 9 -9.4890710E-03 1.1213558E-02 7.4321770E-03 1.9417685E-03 10 -8.3798623E-04 2.1055934E-02 1.3251011E-02 3.3708069E-03 11 7.0011267E-06 9.6661641E-03 1.7928706E-03 2.7653905E-04 12 1.2964829E-05 1.0517706E-03 -1.0263864E-02 -3.3682464E-03 13 4.3972247E-06 -1.6933191E-05 -6.6892108E-03 -1.7864249E-03 14 1.8298202E-06 3.9151585E-06 -9.6915732E-04 1.4261005E-03 15 6.3021520E-07 -1.4159073E-06 5.0215380E-07 2.7780535E-03 16 1.7788548E-07 1.5866112E-08 -2.6393092E-06 1.5368886E-03 Large component for kappa = -3 1 2 3 4 1 1.2609395E-04 7.1873308E-05 3.2979119E-05 7.7767330E-06 2 5.1795544E-04 2.9606743E-04 1.3161939E-04 3.1379435E-05 3 2.8983468E-03 1.6618148E-03 7.5950799E-04 1.7945746E-04 4 1.3945062E-02 8.0509740E-03 3.6256463E-03 8.6159740E-04 5 5.6343670E-02 3.2957512E-02 1.5054486E-02 3.5661038E-03 6 1.6968140E-01 1.0114280E-01 4.5977295E-02 1.0931095E-02 7 3.4329251E-01 2.0354899E-01 9.3459937E-02 2.2143196E-02 8 3.9341987E-01 1.8821170E-01 7.7820644E-02 1.8316757E-02 9 1.9579512E-01 -1.6151199E-01 -1.1100225E-01 -2.8175453E-02 10 2.8775563E-02 -5.3070275E-01 -3.3269041E-01 -8.1935539E-02 11 9.1449080E-04 -3.8004274E-01 -1.1191007E-01 -2.2848300E-02 12 -9.2123232E-05 -6.7610856E-02 4.9532934E-01 1.5590042E-01 13 3.0966198E-05 1.0581613E-03 5.4115710E-01 1.4818319E-01 14 -2.8120255E-05 -8.0787487E-04 1.3654938E-01 -1.2668405E-01 15 8.3696439E-06 2.7893547E-04 9.4832429E-04 -5.0894463E-01 16 -2.2723547E-06 -6.7477319E-05 1.1618321E-03 -5.7482169E-01 Small component for kappa = -3 1 2 3 4 1 -1.0108263E-04 -5.7439535E-05 -2.6486992E-05 -6.2333143E-06 2 -3.2562119E-04 -1.8551762E-04 -8.2158324E-05 -1.9605779E-05 3 -1.2853813E-03 -7.3448367E-04 -3.3581719E-04 -7.9305779E-05 4 -4.3870704E-03 -2.5245973E-03 -1.1356165E-03 -2.6987326E-04 5 -1.2363902E-02 -7.2105728E-03 -3.2919133E-03 -7.7966669E-04 6 -2.6119911E-02 -1.5529218E-02 -7.0547741E-03 -1.6771597E-03 7 -3.7310515E-02 -2.2080695E-02 -1.0134752E-02 -2.4010404E-03 8 -3.0478548E-02 -1.4578915E-02 -6.0314525E-03 -1.4197744E-03 9 -1.0834834E-02 8.8733608E-03 6.0987069E-03 1.5480617E-03 10 -1.1316781E-03 2.0795554E-02 1.3031044E-02 3.2091320E-03 11 -2.5557766E-05 1.0614500E-02 3.1281716E-03 6.3905610E-04 12 1.7668882E-06 1.3051211E-03 -9.5537846E-03 -3.0067409E-03 13 -4.0204696E-07 -1.3881155E-05 -7.1280007E-03 -1.9517385E-03 14 2.3747148E-07 6.8740817E-06 -1.1657659E-03 1.0813559E-03 15 -4.3371605E-08 -1.4707284E-06 -5.0316102E-06 2.6991180E-03 16 6.2597842E-09 1.9179229E-07 -3.3414626E-06 1.6533804E-03 Large component for kappa = 3 1 2 1 1.0670121E-03 3.6771683E-04 2 4.1088088E-03 1.3859411E-03 3 2.2142393E-02 7.6422853E-03 4 7.6618900E-02 2.6168108E-02 5 1.9709685E-01 6.8074022E-02 6 3.5202652E-01 1.1310820E-01 7 3.8039663E-01 9.7722310E-02 8 2.0948987E-01 -9.3437652E-02 9 3.9066388E-02 -3.7636134E-01 10 -8.6118084E-04 -4.4667173E-01 11 9.1906388E-04 -2.8275575E-01 12 -1.9095123E-04 -9.4506948E-02 Small component for kappa = 3 1 2 1 -2.9529867E-04 -1.0204700E-04 2 -8.9204209E-04 -3.0057026E-04 3 -3.4323805E-03 -1.1851838E-03 4 -8.5054283E-03 -2.9046495E-03 5 -1.5735849E-02 -5.4361838E-03 6 -2.0113033E-02 -6.4643276E-03 7 -1.5399230E-02 -3.9586547E-03 8 -5.9597843E-03 2.6576262E-03 9 -7.4396853E-04 7.1957461E-03 10 1.1357073E-05 5.5902081E-03 11 -7.1174540E-06 2.2621860E-03 12 9.4596453E-07 4.6063635E-04 Large component for kappa = -4 1 2 1 7.6994060E-04 2.6268799E-04 2 3.5191904E-03 1.1673013E-03 3 1.9883639E-02 6.7718679E-03 4 7.2346797E-02 2.4345609E-02 5 1.9035937E-01 6.4911316E-02 6 3.4733917E-01 1.1058301E-01 7 3.8498331E-01 1.0007087E-01 8 2.1818388E-01 -8.1434230E-02 9 4.2549461E-02 -3.6461489E-01 10 -8.4468636E-04 -4.4640115E-01 11 9.9356418E-04 -2.9559290E-01 12 -2.0248594E-04 -1.0959726E-01 Small component for kappa = -4 1 2 1 -2.4727519E-04 -8.4412339E-05 2 -7.9816508E-04 -2.6448978E-04 3 -3.1690009E-03 -1.0789906E-03 4 -8.1145469E-03 -2.7294986E-03 5 -1.5289267E-02 -5.2121587E-03 6 -1.9902988E-02 -6.3352758E-03 7 -1.5614976E-02 -4.0590795E-03 8 -6.2179177E-03 2.3175597E-03 9 -8.1408525E-04 6.9730940E-03 10 1.0532592E-05 5.5877919E-03 11 -7.9336289E-06 2.3651227E-03 12 9.8172856E-07 5.3426251E-04 Cm. Basis set ATOMIC WEIGHT = 247.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.132475585240D+04 Family set (25,21,16:9,12:10) -3.132472750354E+04 28.3 mH s 5.438186507E+07 1.406923438E+07 4.555919983E+06 1.597609222E+06 5.965879208E+05 2.317303337E+05 9.303663137E+04 3.815356122E+04 1.584575259E+04 6.669646421E+03 2.867960283E+03 1.266563933E+03 5.728842663E+02 2.696515909E+02 1.314595967E+02 6.599313943E+01 3.349081480E+01 1.690043058E+01 8.581688412E+00 4.108375438E+00 1.911658097E+00 7.963072187E-01 3.052399532E-01 8.923993184E-02 3.290776476E-02 p 2.637305836E+07 5.586178156E+06 1.405261358E+06 3.956765459E+05 1.216426472E+05 4.032757394E+04 1.435896527E+04 5.489119362E+03 2.246391341E+03 9.762785728E+02 4.459928424E+02 2.121494253E+02 1.021661604E+02 5.152643013E+01 2.594841363E+01 1.280334592E+01 6.166003677E+00 2.838308650E+00 1.211172602E+00 4.930942453E-01 1.828357699E-01 d 1.584575259E+04 6.669646421E+03 2.867960283E+03 1.266563933E+03 5.728842663E+02 2.696515909E+02 1.314595967E+02 6.599313943E+01 3.349081480E+01 1.690043058E+01 8.581688412E+00 4.108375438E+00 1.911658097E+00 7.963072187E-01 3.052399532E-01 8.923993184E-02 f 9.762785728E+02 4.459928424E+02 2.121494253E+02 1.021661604E+02 5.152643013E+01 2.594841363E+01 1.280334592E+01 6.166003677E+00 2.838308650E+00 1.211172602E+00 4.930942453E-01 1.828357699E-01 Large component for kappa = -1 1 2 3 4 5 1 6.0665700E-04 2.5708733E-04 1.2610744E-04 6.6073745E-05 3.3484679E-05 2 1.4320682E-03 6.1007855E-04 2.9951324E-04 1.5698180E-04 7.9554443E-05 3 2.8954078E-03 1.2409310E-03 6.0991223E-04 3.1970174E-04 1.6204609E-04 4 5.4839185E-03 2.3738642E-03 1.1685803E-03 6.1295078E-04 3.1067251E-04 5 1.0340204E-02 4.5314624E-03 2.2357671E-03 1.1729447E-03 5.9472368E-04 6 1.9435202E-02 8.6689487E-03 4.2887792E-03 2.2527574E-03 1.1421058E-03 7 3.6980408E-02 1.6844303E-02 8.3658383E-03 4.3954015E-03 2.2298993E-03 8 7.1219491E-02 3.3396473E-02 1.6662176E-02 8.7730596E-03 4.4497975E-03 9 1.3530041E-01 6.5943563E-02 3.3154245E-02 1.7468012E-02 8.8712591E-03 10 2.3297739E-01 1.2116971E-01 6.1640722E-02 3.2636751E-02 1.6572070E-02 11 3.1126972E-01 1.7698856E-01 9.1819543E-02 4.8708900E-02 2.4810702E-02 12 2.3888703E-01 1.1688201E-01 5.6487942E-02 2.9665670E-02 1.4922704E-02 13 6.0608641E-02 -2.4462588E-01 -1.9947836E-01 -1.1968403E-01 -6.2627007E-02 14 9.8185280E-04 -5.8339282E-01 -5.9161417E-01 -3.7398125E-01 -2.0077095E-01 15 3.0009942E-04 -2.9539687E-01 -2.5868648E-01 -1.7314623E-01 -9.2303374E-02 16 -9.0163315E-05 -2.0730072E-02 7.8322478E-01 8.9995344E-01 5.6359609E-01 17 -3.3363737E-05 -2.1125766E-03 5.6967788E-01 7.8915448E-01 5.5236570E-01 18 5.0168632E-05 1.2990824E-03 3.9596585E-02 -9.3192466E-01 -9.9524210E-01 19 -3.2602862E-05 -5.8042326E-04 7.6606599E-03 -7.2735262E-01 -1.0958807E+00 20 1.8375736E-05 2.7288131E-04 -3.8870590E-03 -2.7794745E-02 1.1379653E+00 21 -9.4050369E-06 -1.3312044E-04 1.6758631E-03 -7.3055840E-03 6.7251285E-01 22 3.8549443E-06 5.2411212E-05 -6.8913988E-04 2.8900937E-03 -4.4061040E-03 23 -1.4133997E-06 -1.8745183E-05 2.6209522E-04 -1.0399265E-03 8.5566698E-03 24 5.0270780E-07 6.6505645E-06 -9.1791973E-05 3.7903122E-04 -2.9875301E-03 25 -1.7126612E-07 -2.2622439E-06 3.1309176E-05 -1.2952039E-04 1.0270219E-03 6 7 1 1.5005071E-05 4.3037401E-06 2 3.5647537E-05 1.0224228E-05 3 7.2621388E-05 2.0829534E-05 4 1.3920819E-04 3.9926695E-05 5 2.6656482E-04 7.6459307E-05 6 5.1175616E-04 1.4677679E-04 7 9.9972476E-04 2.8676747E-04 8 1.9938425E-03 5.7184526E-04 9 3.9789455E-03 1.1414452E-03 10 7.4255674E-03 2.1296375E-03 11 1.1143771E-02 3.1977654E-03 12 6.6416703E-03 1.9019014E-03 13 -2.8199290E-02 -8.0917459E-03 14 -9.1546902E-02 -2.6338430E-02 15 -4.1204739E-02 -1.1791021E-02 16 2.6468420E-01 7.6452002E-02 17 2.7449716E-01 8.0151220E-02 18 -5.4869506E-01 -1.6290017E-01 19 -6.6073325E-01 -1.9890785E-01 20 1.0198668E+00 3.2630215E-01 21 8.0208180E-01 2.8226927E-01 22 -1.0786963E+00 -4.8625125E-01 23 -5.4664684E-01 -4.4732878E-01 24 2.2660533E-02 6.2171956E-01 25 -9.5406386E-03 6.5693514E-01 Small component for kappa = -1 1 2 3 4 5 1 -6.4068696E-04 -2.7055941E-04 -1.3264762E-04 -6.9478221E-05 -3.5212386E-05 2 -2.1460312E-03 -9.0687190E-04 -4.4455876E-04 -2.3295776E-04 -1.1803296E-04 3 -4.2126971E-03 -1.7810522E-03 -8.7342905E-04 -4.5746355E-04 -2.3186681E-04 4 -7.8755517E-03 -3.3363301E-03 -1.6361032E-03 -8.5757545E-04 -4.3447978E-04 5 -1.3714891E-02 -5.8180948E-03 -2.8552330E-03 -1.4954724E-03 -7.5809220E-04 6 -2.3264848E-02 -9.9167060E-03 -4.8683683E-03 -2.5529479E-03 -1.2933991E-03 7 -3.8054919E-02 -1.6317834E-02 -8.0256584E-03 -4.2052417E-03 -2.1322838E-03 8 -6.0238229E-02 -2.6227078E-02 -1.2929741E-02 -6.7889580E-03 -3.4401969E-03 9 -8.9252854E-02 -3.9920281E-02 -1.9809045E-02 -1.0401125E-02 -5.2780102E-03 10 -1.1428408E-01 -5.4226141E-02 -2.7222191E-02 -1.4368070E-02 -7.2887667E-03 11 -1.0940223E-01 -5.6859789E-02 -2.9188666E-02 -1.5444817E-02 -7.8619625E-03 12 -5.8743893E-02 -2.7289444E-02 -1.3386516E-02 -7.0640841E-03 -3.5609428E-03 13 -1.0283363E-02 3.5686359E-02 2.8545544E-02 1.7061187E-02 8.9165607E-03 14 -1.1847711E-04 6.0952510E-02 6.0831700E-02 3.8335956E-02 2.0563755E-02 15 -2.0099618E-05 2.1793683E-02 1.9099858E-02 1.2847673E-02 6.8656312E-03 16 1.1834861E-06 1.0880903E-03 -4.0172225E-02 -4.5967431E-02 -2.8759180E-02 17 4.2323818E-06 7.7946629E-05 -2.0936583E-02 -2.8935063E-02 -2.0250850E-02 18 -3.3849819E-06 -3.3738689E-05 -1.0297026E-03 2.4200456E-02 2.5813055E-02 19 1.8253959E-06 1.0545234E-05 -1.4503907E-04 1.3482146E-02 2.0298550E-02 20 -8.5065390E-07 -3.3326097E-06 5.1281272E-05 3.5694002E-04 -1.4575081E-02 21 3.6459326E-07 1.0719767E-06 -1.5282435E-05 6.3749966E-05 -5.8786795E-03 22 -1.3417516E-07 -2.5432740E-07 4.1291453E-06 -1.6251517E-05 2.5056076E-05 23 4.6451575E-08 4.8934888E-08 -1.0020058E-06 3.6094054E-06 -2.9958049E-05 24 -1.5786951E-08 -6.3207808E-09 2.0359156E-07 -7.0676293E-07 5.6675690E-06 25 5.6667203E-09 2.3415678E-10 -4.6928441E-08 1.4502870E-07 -1.1871896E-06 6 7 1 -1.5781099E-05 -4.5264484E-06 2 -5.2881673E-05 -1.5166725E-05 3 -1.0392374E-04 -2.9808716E-05 4 -1.9463750E-04 -5.5821573E-05 5 -3.3982131E-04 -9.7474565E-05 6 -5.7936150E-04 -1.6615555E-04 7 -9.5596069E-04 -2.7421763E-04 8 -1.5409287E-03 -4.4191708E-04 9 -2.3670176E-03 -6.7902234E-04 10 -3.2649481E-03 -9.3632894E-04 11 -3.5307494E-03 -1.0131496E-03 12 -1.5863619E-03 -4.5435602E-04 13 4.0130390E-03 1.1514312E-03 14 9.3747842E-03 2.6970861E-03 15 3.0685591E-03 8.7831247E-04 16 -1.3502984E-02 -3.9000715E-03 17 -1.0062373E-02 -2.9380736E-03 18 1.4226929E-02 4.2235952E-03 19 1.2238417E-02 3.6842678E-03 20 -1.3059048E-02 -4.1780191E-03 21 -7.0096715E-03 -2.4668184E-03 22 6.0833866E-03 2.7420985E-03 23 1.9086951E-03 1.5618725E-03 24 -4.2769808E-05 -1.1737285E-03 25 1.0933330E-05 -7.5312986E-04 Large component for kappa = 1 1 2 3 4 5 1 2.5745965E-04 1.3408760E-04 7.0315350E-05 3.4732262E-05 1.4516790E-05 2 7.5070017E-04 3.9102982E-04 2.0506038E-04 1.0129631E-04 4.2337492E-05 3 1.7252544E-03 8.9908312E-04 4.7155427E-04 2.3292542E-04 9.7356050E-05 4 3.6573822E-03 1.9073922E-03 1.0005455E-03 4.9432961E-04 2.0660795E-04 5 7.5406554E-03 3.9413004E-03 2.0687506E-03 1.0219159E-03 4.2716869E-04 6 1.5598318E-02 8.1857784E-03 4.3004489E-03 2.1261599E-03 8.8865797E-04 7 3.3156735E-02 1.7571098E-02 9.2559509E-03 4.5743170E-03 1.9127670E-03 8 7.2618979E-02 3.9071432E-02 2.0653097E-02 1.0235599E-02 4.2789122E-03 9 1.5559611E-01 8.6186450E-02 4.5924479E-02 2.2740693E-02 9.5185598E-03 10 2.8761226E-01 1.6441807E-01 8.8271627E-02 4.4013810E-02 1.8408835E-02 11 3.7064775E-01 2.0935161E-01 1.1183984E-01 5.5093268E-02 2.3092872E-02 12 2.3961991E-01 -1.8700294E-03 -3.2862605E-02 -2.0033803E-02 -8.9854235E-03 13 4.6638992E-02 -4.7137624E-01 -3.9802149E-01 -2.2574793E-01 -9.6782732E-02 14 3.5337070E-04 -4.8969753E-01 -3.9247252E-01 -2.0601639E-01 -8.8675962E-02 15 1.6937384E-04 -1.1657332E-01 4.3413837E-01 3.6563062E-01 1.7514701E-01 16 -1.0998748E-04 -2.8948413E-03 7.0548277E-01 6.7378260E-01 3.2426611E-01 17 1.7776980E-05 -3.6505024E-04 1.3152043E-01 -4.6939327E-01 -3.3250337E-01 18 3.7508917E-06 2.0813396E-04 2.0936468E-03 -7.7783178E-01 -5.7853528E-01 19 5.5917933E-08 -4.4844464E-05 -4.7403481E-04 -9.6204340E-02 4.3189538E-01 20 2.5198439E-07 1.7067025E-05 2.6505751E-04 -2.7551401E-03 7.3401131E-01 21 -9.2062875E-08 -4.5465211E-06 -8.5129298E-05 7.4448272E-04 1.2445722E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.0110116E-04 -5.2705487E-05 -2.7647575E-05 -1.3652599E-05 -5.7069303E-06 2 -3.2088428E-04 -1.6734844E-04 -8.7777283E-05 -4.3382611E-05 -1.8130190E-05 3 -7.6029731E-04 -3.9749189E-04 -2.0867129E-04 -1.0303834E-04 -4.3075943E-05 4 -1.6570923E-03 -8.6787927E-04 -4.5566281E-04 -2.2534087E-04 -9.4170450E-05 5 -3.4900525E-03 -1.8378688E-03 -9.6663070E-04 -4.7736212E-04 -1.9960698E-04 6 -7.2292477E-03 -3.8248438E-03 -2.0130381E-03 -9.9654826E-04 -4.1648068E-04 7 -1.4581695E-02 -7.8005457E-03 -4.1191012E-03 -2.0354952E-03 -8.5143286E-04 8 -2.7819398E-02 -1.5076584E-02 -7.9819585E-03 -3.9597101E-03 -1.6552463E-03 9 -4.7355686E-02 -2.6409023E-02 -1.4095191E-02 -6.9797478E-03 -2.9220921E-03 10 -6.4975367E-02 -3.7425644E-02 -2.0125286E-02 -1.0042049E-02 -4.2002058E-03 11 -5.9690693E-02 -3.4209884E-02 -1.8349623E-02 -9.0466477E-03 -3.7932069E-03 12 -2.6387966E-02 3.8807944E-04 3.7949975E-03 2.2971383E-03 1.0296836E-03 13 -2.5048344E-03 3.8801185E-02 3.2596959E-02 1.8471849E-02 7.9176923E-03 14 7.5861801E-04 2.8758834E-02 2.3054570E-02 1.2114879E-02 5.2155248E-03 15 4.9652686E-04 4.8579849E-03 -1.7934188E-02 -1.5107413E-02 -7.2373904E-03 16 2.9233593E-04 8.1207078E-05 -2.0557522E-02 -1.9647324E-02 -9.4571579E-03 17 1.8542162E-04 3.8020667E-06 -2.6354690E-03 9.5090911E-03 6.7320637E-03 18 1.0323038E-04 -4.2866744E-06 -9.8890582E-06 1.0695830E-02 7.9537078E-03 19 6.8617970E-05 -8.4492393E-07 1.6422844E-05 8.6516948E-04 -3.8761002E-03 20 2.5738834E-05 -4.6919517E-07 3.1620118E-06 1.6333199E-05 -4.2046189E-03 21 2.7770143E-05 -4.5444032E-07 5.2640048E-06 -2.1009758E-06 -4.3350670E-04 Large component for kappa = -2 1 2 3 4 5 1 6.7464595E-07 3.7023005E-07 1.9711774E-07 9.5942281E-08 3.7426270E-08 2 3.7737202E-06 2.0659602E-06 1.0963069E-06 5.4137128E-07 2.1052218E-07 3 1.9107000E-05 1.0509243E-05 5.5957693E-06 2.7313145E-06 1.0648920E-06 4 8.9667712E-05 4.9331865E-05 2.6221077E-05 1.2926066E-05 5.0290897E-06 5 4.0305830E-04 2.2302280E-04 1.1890214E-04 5.8138166E-05 2.2662599E-05 6 1.7517245E-03 9.7214606E-04 5.1795931E-04 2.5523322E-04 9.9336196E-05 7 7.1802485E-03 4.0196646E-03 2.1491570E-03 1.0524316E-03 4.1025374E-04 8 2.6741440E-02 1.5132464E-02 8.1039514E-03 3.9971171E-03 1.5562672E-03 9 8.5506978E-02 4.9636556E-02 2.6791239E-02 1.3151905E-02 5.1297395E-03 10 2.1672558E-01 1.3074624E-01 7.1221984E-02 3.5321411E-02 1.3764094E-02 11 3.7443083E-01 2.3771058E-01 1.3157503E-01 6.4803266E-02 2.5329707E-02 12 3.4330873E-01 1.6387889E-01 7.8863658E-02 3.8673516E-02 1.4858101E-02 13 1.1173137E-01 -3.0997412E-01 -2.7171908E-01 -1.5433117E-01 -6.1519748E-02 14 2.3323067E-03 -5.9439515E-01 -5.3922052E-01 -2.9467006E-01 -1.1881104E-01 15 1.9155006E-03 -2.3336090E-01 1.3400658E-01 1.2897752E-01 5.9885731E-02 16 -1.1656769E-03 -1.3402847E-02 7.9426625E-01 7.6038166E-01 3.3821525E-01 17 5.7141571E-04 -6.8767331E-04 2.8303895E-01 -8.6929246E-02 -7.9135441E-02 18 -2.6127047E-04 4.8990917E-04 2.4584795E-03 -9.0130058E-01 -6.1854989E-01 19 1.1946212E-04 -1.4726916E-04 3.1048484E-03 -2.3211617E-01 8.6175733E-02 20 -4.7666718E-05 6.0442248E-05 -1.2130658E-03 1.8899777E-03 7.8631050E-01 21 1.3178077E-05 -1.6671605E-05 3.3266906E-04 -1.5940540E-03 3.0945847E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.1759959E-06 -6.4880973E-07 -3.4755914E-07 -1.6487939E-07 -6.4685292E-08 2 -6.8272274E-06 -3.7156356E-06 -1.9625955E-06 -9.8493690E-07 -3.8165033E-07 3 -3.1742592E-05 -1.7440994E-05 -9.3019898E-06 -4.4933201E-06 -1.7557172E-06 4 -1.3205334E-04 -7.2130013E-05 -3.8225144E-05 -1.8948478E-05 -7.3620410E-06 5 -4.9418741E-04 -2.7135409E-04 -1.4447927E-04 -7.0370184E-05 -2.7447257E-05 6 -1.6827262E-03 -9.2312501E-04 -4.9023697E-04 -2.4182151E-04 -9.4064444E-05 7 -5.1091443E-03 -2.8234181E-03 -1.5049424E-03 -7.3563569E-04 -2.8676443E-04 8 -1.3564971E-02 -7.5675039E-03 -4.0378715E-03 -1.9907352E-03 -7.7484502E-04 9 -3.0300550E-02 -1.7345021E-02 -9.3304103E-03 -4.5750021E-03 -1.7841653E-03 10 -5.3287068E-02 -3.1738278E-02 -1.7235921E-02 -8.5424084E-03 -3.3281363E-03 11 -6.4036265E-02 -4.0228688E-02 -2.2219167E-02 -1.0936714E-02 -4.2743870E-03 12 -4.1109966E-02 -1.9610616E-02 -9.4848107E-03 -4.6576791E-03 -1.7905395E-03 13 -9.3425551E-03 2.5330746E-02 2.2149154E-02 1.2574949E-02 5.0118397E-03 14 -1.4140732E-04 3.4855365E-02 3.1550673E-02 1.7236170E-02 6.9491099E-03 15 -7.9392384E-05 9.7312252E-03 -5.5219596E-03 -5.3179842E-03 -2.4698782E-03 16 3.3655749E-05 3.9367230E-04 -2.3190824E-02 -2.2187143E-02 -9.8677436E-03 17 -1.1283236E-05 1.3503527E-05 -5.7406259E-03 1.7535057E-03 1.5984348E-03 18 3.4172794E-06 -6.5217354E-06 -3.3426708E-05 1.2389886E-02 8.5016191E-03 19 -9.8522398E-07 1.2234559E-06 -2.8066706E-05 2.0844613E-03 -7.7346028E-04 20 2.3431885E-07 -3.0477363E-07 7.0205359E-06 -1.0779557E-05 -4.5048406E-03 21 -3.3796650E-08 4.5610064E-08 -1.1803837E-06 5.5460179E-06 -1.0796058E-03 Large component for kappa = 2 1 2 3 4 1 5.9606907E-04 3.3980404E-04 1.5638091E-04 3.7641483E-05 2 1.1265976E-03 6.4383745E-04 2.9263031E-04 7.0758393E-05 3 5.3335734E-03 3.0631439E-03 1.4154550E-03 3.4053486E-04 4 1.9455318E-02 1.1248074E-02 5.1460242E-03 1.2432342E-03 5 6.8809518E-02 4.0351183E-02 1.8705074E-02 4.5067226E-03 6 1.8860308E-01 1.1236712E-01 5.1807731E-02 1.2527377E-02 7 3.5615884E-01 2.0940250E-01 9.7394661E-02 2.3452013E-02 8 3.7896394E-01 1.6600620E-01 6.6297939E-02 1.5763335E-02 9 1.7307868E-01 -2.0826019E-01 -1.3955327E-01 -3.5931971E-02 10 2.2131722E-02 -5.4026564E-01 -3.4390163E-01 -8.6163339E-02 11 8.2625686E-04 -3.4182014E-01 -5.5465187E-02 -7.0256345E-03 12 -2.0924862E-04 -5.2719372E-02 5.4311858E-01 1.7590877E-01 13 7.5711039E-05 9.7808273E-04 5.0091569E-01 1.2841244E-01 14 -4.3947090E-05 -5.5340599E-04 1.0688930E-01 -1.7500568E-01 15 1.3955322E-05 1.9030877E-04 -5.0304954E-04 -5.2104004E-01 16 -3.6757512E-06 -4.6468190E-05 9.4983045E-04 -5.3276139E-01 Small component for kappa = 2 1 2 3 4 1 -2.1276474E-04 -1.2166542E-04 -5.6465989E-05 -1.3557475E-05 2 -5.2584567E-04 -3.0070238E-04 -1.3597271E-04 -3.2939300E-05 3 -1.8440967E-03 -1.0606566E-03 -4.9162894E-04 -1.1817403E-04 4 -5.5796845E-03 -3.2273839E-03 -1.4753701E-03 -3.5655355E-04 5 -1.4470318E-02 -8.4891363E-03 -3.9369842E-03 -9.4845540E-04 6 -2.8680207E-02 -1.7098938E-02 -7.8836775E-03 -1.9064628E-03 7 -3.8633876E-02 -2.2749719E-02 -1.0585958E-02 -2.5491093E-03 8 -2.9437373E-02 -1.2956267E-02 -5.1857338E-03 -1.2335156E-03 9 -9.5397327E-03 1.1575647E-02 7.7517640E-03 1.9958789E-03 10 -8.2678421E-04 2.1402458E-02 1.3624240E-02 3.4135629E-03 11 7.4347990E-06 9.6580124E-03 1.5750994E-03 2.0094573E-04 12 1.4015026E-05 1.0242915E-03 -1.0621641E-02 -3.4401156E-03 13 4.5358404E-06 -1.5397917E-05 -6.6839278E-03 -1.7137189E-03 14 1.9320733E-06 3.4603162E-06 -9.2003743E-04 1.5074028E-03 15 6.4046513E-07 -1.3074589E-06 2.9939568E-06 2.7788436E-03 16 1.8153205E-07 -1.8771287E-09 -2.6480086E-06 1.5363481E-03 Large component for kappa = -3 1 2 3 4 1 1.2629318E-04 7.2353417E-05 3.3477145E-05 7.7508077E-06 2 5.1730914E-04 2.9701821E-04 1.3315570E-04 3.1169924E-05 3 2.8951711E-03 1.6683036E-03 7.6887972E-04 1.7837373E-04 4 1.3938359E-02 8.0847603E-03 3.6716498E-03 8.5670152E-04 5 5.6370550E-02 3.3135555E-02 1.5264070E-02 3.5501757E-03 6 1.6986631E-01 1.0172642E-01 4.6636449E-02 1.0886958E-02 7 3.4372124E-01 2.0477648E-01 9.4820488E-02 2.2058076E-02 8 3.9351434E-01 1.8846187E-01 7.8379594E-02 1.8103942E-02 9 1.9520419E-01 -1.6455683E-01 -1.1426339E-01 -2.8501731E-02 10 2.8320439E-02 -5.3352598E-01 -3.3846666E-01 -8.1917771E-02 11 9.2855902E-04 -3.7611312E-01 -1.0555340E-01 -2.0508377E-02 12 -1.2807491E-04 -6.5348024E-02 5.0656960E-01 1.5683020E-01 13 3.8823120E-05 9.0247751E-04 5.3578495E-01 1.4193817E-01 14 -3.3166340E-05 -7.4392841E-04 1.2953553E-01 -1.3396532E-01 15 9.7556315E-06 2.5027725E-04 2.8275724E-04 -5.0624818E-01 16 -2.6450646E-06 -6.0958646E-05 1.1864940E-03 -5.7416109E-01 Small component for kappa = -3 1 2 3 4 1 -1.0183819E-04 -5.8167254E-05 -2.7049360E-05 -6.2497604E-06 2 -3.2817582E-04 -1.8778290E-04 -8.3854706E-05 -1.9648100E-05 3 -1.2971843E-03 -7.4489851E-04 -3.4344038E-04 -7.9632420E-05 4 -4.4340515E-03 -2.5633441E-03 -1.1627536E-03 -2.7130907E-04 5 -1.2513403E-02 -7.3331441E-03 -3.3761694E-03 -7.8511550E-04 6 -2.6457513E-02 -1.5802377E-02 -7.2398438E-03 -1.6899725E-03 7 -3.7803742E-02 -2.2478387E-02 -1.0404613E-02 -2.4202585E-03 8 -3.0852461E-02 -1.4774077E-02 -6.1481582E-03 -1.4202422E-03 9 -1.0930590E-02 9.1467999E-03 6.3515013E-03 1.5843495E-03 10 -1.1275230E-03 2.1161509E-02 1.3419041E-02 3.2475773E-03 11 -2.6278086E-05 1.0641646E-02 2.9894538E-03 5.8128581E-04 12 2.4906805E-06 1.2794156E-03 -9.9096977E-03 -3.0677274E-03 13 -5.0980069E-07 -1.1982746E-05 -7.1516230E-03 -1.8944883E-03 14 2.8208685E-07 6.3838002E-06 -1.1159742E-03 1.1539360E-03 15 -5.0624898E-08 -1.3254813E-06 -1.5094954E-06 2.7000013E-03 16 7.2493258E-09 1.7331191E-07 -3.4213806E-06 1.6557616E-03 Large component for kappa = 3 1 2 1 1.2518382E-03 4.3548367E-04 2 4.8543562E-03 1.7152820E-03 3 2.5738494E-02 9.0161615E-03 4 8.8163224E-02 3.1251137E-02 5 2.1864519E-01 7.6522619E-02 6 3.7164509E-01 1.2254361E-01 7 3.7531059E-01 8.1866065E-02 8 1.7119303E-01 -1.4269995E-01 9 2.2414519E-02 -4.0659673E-01 10 6.3879780E-04 -4.3223203E-01 11 1.4333953E-04 -2.4233515E-01 12 4.8736379E-05 -6.8927281E-02 Small component for kappa = 3 1 2 1 -3.4212015E-04 -1.1888987E-04 2 -1.0359950E-03 -3.6619083E-04 3 -3.9135909E-03 -1.3708686E-03 4 -9.5658664E-03 -3.3910437E-03 5 -1.7009912E-02 -5.9544003E-03 6 -2.0634479E-02 -6.8063078E-03 7 -1.4666676E-02 -3.2020980E-03 8 -4.6457220E-03 3.8732128E-03 9 -4.1041581E-04 7.4949627E-03 10 -7.1999931E-06 5.2057492E-03 11 -8.9281004E-07 1.8624982E-03 12 -2.1647890E-07 3.2255155E-04 Large component for kappa = -4 1 2 1 9.1057936E-04 3.1199044E-04 2 4.1704130E-03 1.4510806E-03 3 2.3184812E-02 8.0071117E-03 4 8.3438450E-02 2.9126794E-02 5 2.1153306E-01 7.3120129E-02 6 3.6783270E-01 1.2014623E-01 7 3.8162350E-01 8.6144714E-02 8 1.7951872E-01 -1.2922899E-01 9 2.4846212E-02 -3.9635603E-01 10 6.8073177E-04 -4.3428075E-01 11 1.7736686E-04 -2.5719256E-01 12 5.1775319E-05 -8.2115085E-02 Small component for kappa = -4 1 2 1 -2.8709026E-04 -9.8274053E-05 2 -9.2788380E-04 -3.2274412E-04 3 -3.6194117E-03 -1.2493938E-03 4 -9.1418690E-03 -3.1901026E-03 5 -1.6551250E-02 -5.7195403E-03 6 -2.0478797E-02 -6.6878050E-03 7 -1.4942411E-02 -3.3737033E-03 8 -4.8808905E-03 3.5096347E-03 9 -4.5825854E-04 7.3080870E-03 10 -8.2502505E-06 5.2313513E-03 11 -1.3439584E-06 1.9768771E-03 12 -2.4833346E-07 3.8433656E-04 Bk. Basis set ATOMIC WEIGHT = 247.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.218377580900D+04 Family set (25,21,16:9,12:10) -3.218374964495E+04 25.2 mH s 5.461796043E+07 1.416770142E+07 4.606235485E+06 1.622563669E+06 6.087109268E+05 2.373781015E+05 9.560397849E+04 3.928375011E+04 1.632688636E+04 6.870144532E+03 2.951576861E+03 1.302043515E+03 5.882896046E+02 2.766949478E+02 1.348458695E+02 6.767938844E+01 3.433663126E+01 1.733850295E+01 8.816169515E+00 4.229090173E+00 1.964390136E+00 8.117674760E-01 3.089053109E-01 8.964248154E-02 3.309571845E-02 p 2.823629741E+07 6.138883774E+06 1.571235568E+06 4.480027429E+05 1.389732241E+05 4.634117600E+04 1.654206135E+04 6.320595427E+03 2.580597724E+03 1.118436820E+03 5.093330766E+02 2.413206008E+02 1.162466960E+02 5.826221468E+01 2.924836508E+01 1.463058725E+01 7.286751142E+00 3.498385711E+00 1.576932149E+00 6.511086331E-01 2.422949029E-01 d 1.632688636E+04 6.870144532E+03 2.951576861E+03 1.302043515E+03 5.882896046E+02 2.766949478E+02 1.348458695E+02 6.767938844E+01 3.433663126E+01 1.733850295E+01 8.816169515E+00 4.229090173E+00 1.964390136E+00 8.117674760E-01 3.089053109E-01 8.964248154E-02 f 1.118436820E+03 5.093330766E+02 2.413206008E+02 1.162466960E+02 5.826221468E+01 2.924836508E+01 1.463058725E+01 7.286751142E+00 3.498385711E+00 1.576932149E+00 6.511086331E-01 2.422949029E-01 Large component for kappa = -1 1 2 3 4 5 1 6.4139977E-04 2.7333144E-04 1.3422760E-04 7.0478097E-05 3.5893833E-05 2 1.5066341E-03 6.4546917E-04 3.1725098E-04 1.6663319E-04 8.4863474E-05 3 3.0250014E-03 1.3038503E-03 6.4157942E-04 3.3701966E-04 1.7167280E-04 4 5.6850368E-03 2.4750605E-03 1.2198228E-03 6.4119914E-04 3.2659676E-04 5 1.0638828E-02 4.6893310E-03 2.3164144E-03 1.2178630E-03 6.2057738E-04 6 1.9842504E-02 8.9025219E-03 4.4096451E-03 2.3212342E-03 1.1826275E-03 7 3.7478107E-02 1.7172683E-02 8.5395120E-03 4.4963476E-03 2.2925474E-03 8 7.1702889E-02 3.3823529E-02 1.6896112E-02 8.9155076E-03 4.5442729E-03 9 1.3548004E-01 6.6404045E-02 3.3426131E-02 1.7649283E-02 9.0085880E-03 10 2.3235417E-01 1.2135699E-01 6.1794432E-02 3.2787017E-02 1.6729097E-02 11 3.0984436E-01 1.7618848E-01 9.1415288E-02 4.8584997E-02 2.4874467E-02 12 2.3804291E-01 1.1423437E-01 5.4676363E-02 2.8685124E-02 1.4468134E-02 13 6.0695609E-02 -2.4781789E-01 -2.0273164E-01 -1.2198625E-01 -6.4137599E-02 14 9.7846735E-04 -5.8230641E-01 -5.9182569E-01 -3.7522783E-01 -2.0267657E-01 15 3.1998634E-04 -2.9220650E-01 -2.5006274E-01 -1.6646129E-01 -8.8583170E-02 16 -1.0616346E-04 -2.0240963E-02 7.8746740E-01 9.1058533E-01 5.7369523E-01 17 -2.1075878E-05 -2.0359644E-03 5.6325588E-01 7.7739987E-01 5.4989510E-01 18 4.2063732E-05 1.2473680E-03 3.7866251E-02 -9.4695293E-01 -1.0296395E+00 19 -2.7862203E-05 -5.5054213E-04 7.6178624E-03 -7.1527703E-01 -1.0764381E+00 20 1.5819019E-05 2.5448220E-04 -3.8513898E-03 -2.5784541E-02 1.1676045E+00 21 -8.0965542E-06 -1.2243423E-04 1.6339882E-03 -7.1216920E-03 6.4954023E-01 22 3.2899575E-06 4.7559561E-05 -6.6197882E-04 2.7600387E-03 -5.0481755E-03 23 -1.2041479E-06 -1.6956578E-05 2.5147472E-04 -9.8955436E-04 8.0467442E-03 24 4.3175911E-07 6.0574020E-06 -8.8675418E-05 3.6214937E-04 -2.8160234E-03 25 -1.4836111E-07 -2.0780016E-06 3.0488695E-05 -1.2477453E-04 9.7479794E-04 6 7 1 1.6106445E-05 4.5645973E-06 2 3.8078257E-05 1.0791146E-05 3 7.7039658E-05 2.1833697E-05 4 1.4654374E-04 4.1528998E-05 5 2.7852790E-04 7.8940439E-05 6 5.3064298E-04 1.5037489E-04 7 1.0291891E-03 2.9171403E-04 8 2.0390124E-03 5.7779634E-04 9 4.0458953E-03 1.1469103E-03 10 7.5065785E-03 2.1269651E-03 11 1.1186431E-02 3.1724355E-03 12 6.4479335E-03 1.8223110E-03 13 -2.8934789E-02 -8.1986955E-03 14 -9.2540537E-02 -2.6322568E-02 15 -3.9593258E-02 -1.1151596E-02 16 2.7022824E-01 7.7038820E-02 17 2.7387718E-01 7.9235707E-02 18 -5.7011665E-01 -1.6771466E-01 19 -6.5237239E-01 -1.9329700E-01 20 1.0609826E+00 3.3436025E-01 21 7.5706167E-01 2.6519912E-01 22 -1.0964300E+00 -4.9323258E-01 23 -5.1818654E-01 -4.2529092E-01 24 2.3643555E-02 6.3948168E-01 25 -9.4012738E-03 6.3526540E-01 Small component for kappa = -1 1 2 3 4 5 1 -6.7146076E-04 -2.8513763E-04 -1.3995293E-04 -7.3460793E-05 -3.7416078E-05 2 -2.2423324E-03 -9.5284240E-04 -4.6761936E-04 -2.4556287E-04 -1.2503293E-04 3 -4.3737226E-03 -1.8594827E-03 -9.1292835E-04 -4.7916984E-04 -2.4408073E-04 4 -8.1305556E-03 -3.4636123E-03 -1.7004349E-03 -8.9319455E-04 -4.5474776E-04 5 -1.4076845E-02 -6.0050535E-03 -2.9503548E-03 -1.5485813E-03 -7.8894795E-04 6 -2.3765330E-02 -1.0186091E-02 -5.0062138E-03 -2.6308339E-03 -1.3393774E-03 7 -3.8712759E-02 -1.6689761E-02 -8.2178338E-03 -4.3150758E-03 -2.1989799E-03 8 -6.1099762E-02 -2.6736851E-02 -1.3195001E-02 -6.9429299E-03 -3.5353573E-03 9 -9.0342031E-02 -4.0581988E-02 -2.0157211E-02 -1.0606088E-02 -5.4091829E-03 10 -1.1552796E-01 -5.4954575E-02 -2.7606971E-02 -1.4600902E-02 -7.4425176E-03 11 -1.1057518E-01 -5.7368770E-02 -2.9448969E-02 -1.5611098E-02 -7.9873028E-03 12 -5.9488503E-02 -2.7111388E-02 -1.3199151E-02 -6.9633945E-03 -3.5210013E-03 13 -1.0468259E-02 3.6624900E-02 2.9378180E-02 1.7607757E-02 9.2457360E-03 14 -1.2010048E-04 6.1647399E-02 6.1637276E-02 3.8956360E-02 2.1024372E-02 15 -2.2026231E-05 2.1846368E-02 1.8723908E-02 1.2535729E-02 6.6904738E-03 16 2.0865222E-06 1.0768748E-03 -4.0905168E-02 -4.7098636E-02 -2.9643708E-02 17 3.8348357E-06 7.5887068E-05 -2.0963908E-02 -2.8866679E-02 -2.0417009E-02 18 -3.2378184E-06 -3.2670818E-05 -9.9725337E-04 2.4908055E-02 2.7048963E-02 19 1.7796611E-06 1.0042620E-05 -1.4628664E-04 1.3439015E-02 2.0210226E-02 20 -8.3699977E-07 -3.0999614E-06 5.1592547E-05 3.3599672E-04 -1.5173122E-02 21 3.5831749E-07 9.7405877E-07 -1.5123484E-05 6.2997248E-05 -5.7557500E-03 22 -1.3163785E-07 -2.2251212E-07 4.0131401E-06 -1.5668488E-05 2.8950974E-05 23 4.5928814E-08 4.0486340E-08 -9.7047135E-07 3.4541393E-06 -2.8344216E-05 24 -1.5812926E-08 -4.2837958E-09 1.9834947E-07 -6.7635345E-07 5.3553028E-06 25 5.7421652E-09 -3.3586906E-10 -4.6266422E-08 1.3994220E-07 -1.1304086E-06 6 7 1 -1.6791241E-05 -4.7588983E-06 2 -5.6094688E-05 -1.5896063E-05 3 -1.0954449E-04 -3.1047588E-05 4 -2.0399804E-04 -5.7806219E-05 5 -3.5412382E-04 -1.0037205E-04 6 -6.0078870E-04 -1.7023613E-04 7 -9.8716780E-04 -2.7981527E-04 8 -1.5857644E-03 -4.4931750E-04 9 -2.4290246E-03 -6.8857289E-04 10 -3.3385475E-03 -9.4590103E-04 11 -3.5915134E-03 -1.0185303E-03 12 -1.5708016E-03 -4.4407480E-04 13 4.1691885E-03 1.1811954E-03 14 9.5976230E-03 2.7299093E-03 15 2.9944206E-03 8.4373970E-04 16 -1.3959573E-02 -3.9795198E-03 17 -1.0167534E-02 -2.9414799E-03 18 1.4972485E-02 4.4043565E-03 19 1.2248427E-02 3.6292178E-03 20 -1.3783825E-02 -4.3436828E-03 21 -6.7069864E-03 -2.3494304E-03 22 6.2431496E-03 2.8083428E-03 23 1.8201549E-03 1.4938163E-03 24 -4.4726366E-05 -1.2099815E-03 25 1.0804271E-05 -7.3036400E-04 Large component for kappa = 1 1 2 3 4 5 1 2.5471392E-04 1.3281445E-04 6.9816905E-05 3.4681530E-05 1.4514379E-05 2 7.4445518E-04 3.8823857E-04 2.0409267E-04 1.0138947E-04 4.2431510E-05 3 1.6972275E-03 8.8548651E-04 4.6554505E-04 2.3126105E-04 9.6785418E-05 4 3.5627100E-03 1.8601262E-03 9.7812286E-04 4.8598340E-04 2.0338462E-04 5 7.2606412E-03 3.7981908E-03 1.9982821E-03 9.9270450E-04 4.1548883E-04 6 1.4806352E-02 7.7753490E-03 4.0943987E-03 2.0356042E-03 8.5193148E-04 7 3.0952132E-02 1.6395674E-02 8.6537940E-03 4.3008873E-03 1.8006415E-03 8 6.6743612E-02 3.5872247E-02 1.8999613E-02 9.4670708E-03 3.9629697E-03 9 1.4241999E-01 7.8585075E-02 4.1917010E-02 2.0871364E-02 8.7458597E-03 10 2.6838611E-01 1.5291127E-01 8.2215176E-02 4.1199376E-02 1.7256782E-02 11 3.6763629E-01 2.0988901E-01 1.1280567E-01 5.6032814E-02 2.3510356E-02 12 2.6781580E-01 4.7973125E-02 2.1039979E-03 -1.6301123E-03 -1.1276349E-03 13 6.4012498E-02 -4.1344846E-01 -3.4907024E-01 -1.9861672E-01 -8.5310164E-02 14 1.1205329E-03 -5.3287061E-01 -4.4876295E-01 -2.4474343E-01 -1.0574812E-01 15 4.2934295E-04 -1.5422681E-01 3.1628971E-01 2.7854342E-01 1.3435522E-01 16 -2.6735515E-04 -5.4644495E-03 7.3668804E-01 7.0539829E-01 3.4145911E-01 17 9.3441048E-05 -5.9315653E-04 1.9864913E-01 -2.3641042E-01 -1.8515183E-01 18 -3.2958075E-05 2.6922253E-04 4.7331496E-03 -8.4631106E-01 -6.3515750E-01 19 1.6707100E-05 -4.5061606E-05 2.7572233E-04 -2.0543451E-01 1.6180653E-01 20 -5.6942517E-06 1.6476603E-05 -2.9389839E-05 -6.7149756E-04 8.1398883E-01 21 1.4808187E-06 -4.0726455E-06 -4.8221258E-06 -9.7115484E-04 2.4846060E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.0068004E-04 -5.2541090E-05 -2.7626573E-05 -1.3719676E-05 -5.7422880E-06 2 -3.1987072E-04 -1.6703493E-04 -8.7831885E-05 -4.3654568E-05 -1.8268046E-05 3 -7.5209738E-04 -3.9354459E-04 -2.0707407E-04 -1.0283207E-04 -4.3043749E-05 4 -1.6211797E-03 -8.5010513E-04 -4.4745353E-04 -2.2252245E-04 -9.3117943E-05 5 -3.3732831E-03 -1.7771992E-03 -9.3675193E-04 -4.6524485E-04 -1.9477972E-04 6 -6.9038538E-03 -3.6560580E-03 -1.9289775E-03 -9.6025266E-04 -4.0186064E-04 7 -1.3811170E-02 -7.3855238E-03 -3.9074972E-03 -1.9419036E-03 -8.1325839E-04 8 -2.6301447E-02 -1.4247836E-02 -7.5596851E-03 -3.7706467E-03 -1.5783925E-03 9 -4.5237376E-02 -2.5135817E-02 -1.3429762E-02 -6.6872436E-03 -2.8027321E-03 10 -6.3956744E-02 -3.6716498E-02 -1.9773702E-02 -9.9160179E-03 -4.1535779E-03 11 -6.2886247E-02 -3.6388422E-02 -1.9626973E-02 -9.7561698E-03 -4.0946716E-03 12 -3.1604621E-02 -5.7705447E-03 -2.9471267E-04 1.6475644E-04 1.2236824E-04 13 -4.1546478E-03 3.6267917E-02 3.0437988E-02 1.7300307E-02 7.4290306E-03 14 8.1125787E-04 3.3262733E-02 2.7986335E-02 1.5270312E-02 6.5984570E-03 15 5.3775561E-04 6.8265787E-03 -1.3831891E-02 -1.2191008E-02 -5.8814521E-03 16 3.2067860E-04 1.6634138E-04 -2.2947031E-02 -2.1982202E-02 -1.0642012E-02 17 2.0340404E-04 8.7846675E-06 -4.3444866E-03 5.2058813E-03 4.0731526E-03 18 1.1328141E-04 -5.9668365E-06 -5.1645057E-05 1.2918892E-02 9.6931240E-03 19 8.2441420E-05 -1.1935765E-06 1.1901943E-05 2.1068110E-03 -1.6554564E-03 20 3.1835104E-05 -6.5635849E-07 5.9729443E-06 5.0023541E-06 -5.3580195E-03 21 3.4919161E-05 -6.4756144E-07 6.2934107E-06 4.5250124E-06 -9.9697103E-04 Large component for kappa = -2 1 2 3 4 5 1 6.4729832E-07 3.5566334E-07 1.8988406E-07 9.3161517E-08 3.6202260E-08 2 3.5098859E-06 1.9283951E-06 1.0268093E-06 5.0879072E-07 1.9759207E-07 3 1.7372847E-05 9.5703467E-06 5.1103326E-06 2.5123101E-06 9.7620132E-07 4 7.9695968E-05 4.3981104E-05 2.3454183E-05 1.1608610E-05 4.5089847E-06 5 3.5128618E-04 1.9468455E-04 1.0409052E-04 5.1240845E-05 1.9911184E-05 6 1.5012903E-03 8.3539848E-04 4.4652473E-04 2.2098220E-04 8.5847795E-05 7 6.1014315E-03 3.4197786E-03 1.8334770E-03 9.0371125E-04 3.5121438E-04 8 2.2745643E-02 1.2887131E-02 6.9210632E-03 3.4284616E-03 1.3322986E-03 9 7.3766008E-02 4.2737398E-02 2.3112622E-02 1.1418753E-02 4.4400427E-03 10 1.9303110E-01 1.1602914E-01 6.3300716E-02 3.1505481E-02 1.2254537E-02 11 3.5611647E-01 2.2521065E-01 1.2484421E-01 6.1974865E-02 2.4135793E-02 12 3.6617292E-01 1.9905049E-01 1.0291466E-01 5.0970049E-02 1.9743128E-02 13 1.4323792E-01 -2.2658607E-01 -2.0574571E-01 -1.1747570E-01 -4.6923563E-02 14 6.7985122E-03 -6.0650018E-01 -5.5187901E-01 -3.0733809E-01 -1.2315843E-01 15 2.3162311E-03 -2.9244986E-01 -7.3819215E-03 3.6602420E-02 1.9710523E-02 16 -1.5472992E-03 -2.2267968E-02 7.6601543E-01 7.1250518E-01 3.1693666E-01 17 8.3122666E-04 -1.6666754E-03 3.7890126E-01 1.6584314E-01 5.2179785E-02 18 -4.0664857E-04 9.5706256E-04 1.8112799E-02 -8.6706256E-01 -5.7118193E-01 19 1.8375379E-04 -3.2585447E-04 2.8477569E-03 -3.9205186E-01 -1.6880371E-01 20 -6.8061662E-05 1.2856685E-04 -1.0233673E-03 -9.8118363E-03 7.1888582E-01 21 1.8077639E-05 -3.4361984E-05 2.7198225E-04 -2.2130798E-03 4.9835466E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.1129086E-06 -6.1222556E-07 -3.2851818E-07 -1.5832618E-07 -6.1596065E-08 2 -6.3199439E-06 -3.4613099E-06 -1.8358763E-06 -9.1991556E-07 -3.5698589E-07 3 -2.8902912E-05 -1.5881133E-05 -8.4908341E-06 -4.1436568E-06 -1.6107523E-06 4 -1.1839416E-04 -6.4943203E-05 -3.4539798E-05 -1.7160714E-05 -6.6631478E-06 5 -4.3941713E-04 -2.4158355E-04 -1.2898572E-04 -6.3310360E-05 -2.4601847E-05 6 -1.4888401E-03 -8.1930529E-04 -4.3653361E-04 -2.1615328E-04 -8.3950895E-05 7 -4.5342803E-03 -2.5083516E-03 -1.3406431E-03 -6.5976993E-04 -2.5637051E-04 8 -1.2155935E-02 -6.7891290E-03 -3.6326567E-03 -1.7984256E-03 -6.9870200E-04 9 -2.7702956E-02 -1.5820920E-02 -8.5262352E-03 -4.2076417E-03 -1.6357662E-03 10 -5.0473627E-02 -2.9939172E-02 -1.6281142E-02 -8.0973932E-03 -3.1489966E-03 11 -6.4865483E-02 -4.0565219E-02 -2.2433484E-02 -1.1129060E-02 -4.3335817E-03 12 -4.6699649E-02 -2.5279612E-02 -1.3093481E-02 -6.4884839E-03 -2.5137746E-03 13 -1.2773309E-02 1.9658251E-02 1.7816314E-02 1.0169158E-02 4.0613735E-03 14 -4.3283778E-04 3.7790268E-02 3.4303387E-02 1.9095088E-02 7.6512077E-03 15 -1.0256136E-04 1.2949084E-02 3.7964380E-04 -1.5704275E-03 -8.5012503E-04 16 4.8220512E-05 6.9751877E-04 -2.3903563E-02 -2.2217895E-02 -9.8816820E-03 17 -1.8135947E-05 3.6933234E-05 -8.3532614E-03 -3.6605844E-03 -1.1538992E-03 18 6.0682951E-06 -1.4692278E-05 -2.7644783E-04 1.3231558E-02 8.7148909E-03 19 -1.8054265E-06 3.3655292E-06 -2.9300121E-05 4.0175346E-03 1.7298605E-03 20 4.1349143E-07 -8.5401189E-07 6.7789562E-06 6.4606805E-05 -4.7326270E-03 21 -6.1602381E-08 1.3963426E-07 -1.1031306E-06 8.8888934E-06 -2.0014292E-03 Large component for kappa = 2 1 2 3 4 1 6.0606928E-04 3.4702473E-04 1.6094087E-04 3.8000168E-05 2 1.1373656E-03 6.5276015E-04 2.9908312E-04 7.0945368E-05 3 5.3716563E-03 3.0987502E-03 1.4429926E-03 3.4053183E-04 4 1.9523338E-02 1.1336184E-02 5.2277885E-03 1.2389975E-03 5 6.8961221E-02 4.0619996E-02 1.8977811E-02 4.4852303E-03 6 1.8886163E-01 1.1299541E-01 5.2514172E-02 1.2457294E-02 7 3.5646313E-01 2.1044737E-01 9.8640802E-02 2.3297864E-02 8 3.7887351E-01 1.6589368E-01 6.6533248E-02 1.5508562E-02 9 1.7257971E-01 -2.1124952E-01 -1.4305671E-01 -3.6174493E-02 10 2.1803446E-02 -5.4231763E-01 -3.4888141E-01 -8.5793010E-02 11 8.3258150E-04 -3.3802908E-01 -4.7989110E-02 -4.5849190E-03 12 -2.3531133E-04 -5.0983629E-02 5.5255274E-01 1.7590574E-01 13 7.9488172E-05 8.6808799E-04 4.9440254E-01 1.2128811E-01 14 -4.6841037E-05 -5.1843209E-04 1.0127630E-01 -1.8045159E-01 15 1.4644943E-05 1.7344216E-04 -8.7928929E-04 -5.1666792E-01 16 -3.8540058E-06 -4.2608038E-05 9.4668059E-04 -5.3473478E-01 Small component for kappa = 2 1 2 3 4 1 -2.1667155E-04 -1.2446371E-04 -5.8207570E-05 -1.3708005E-05 2 -5.3373507E-04 -3.0650453E-04 -1.3971926E-04 -3.3206701E-05 3 -1.8696742E-03 -1.0802514E-03 -5.0459579E-04 -1.1897067E-04 4 -5.6536511E-03 -3.2843507E-03 -1.5134134E-03 -3.5880625E-04 5 -1.4663135E-02 -8.6407281E-03 -4.0388503E-03 -9.5443383E-04 6 -2.9062260E-02 -1.7400117E-02 -8.0867527E-03 -1.9184792E-03 7 -3.9142496E-02 -2.3145523E-02 -1.0853970E-02 -2.5636706E-03 8 -2.9796832E-02 -1.3110963E-02 -5.2704842E-03 -1.2290861E-03 9 -9.6280420E-03 1.1887656E-02 8.0449536E-03 2.0342777E-03 10 -8.2303011E-04 2.1759526E-02 1.3999070E-02 3.4425617E-03 11 8.1135588E-06 9.6802100E-03 1.3827657E-03 1.3386320E-04 12 1.4996462E-05 1.0045264E-03 -1.0963655E-02 -3.4902022E-03 13 4.7192740E-06 -1.4226312E-05 -6.6872804E-03 -1.6408135E-03 14 2.0300128E-06 3.1476249E-06 -8.8006642E-04 1.5693283E-03 15 6.5380696E-07 -1.2338813E-06 5.0414486E-06 2.7720197E-03 16 1.8503750E-07 -1.5671515E-08 -2.6422360E-06 1.5455126E-03 Large component for kappa = -3 1 2 3 4 1 1.2592317E-04 7.2490784E-05 3.3797601E-05 7.6608310E-06 2 5.1461726E-04 2.9678971E-04 1.3408814E-04 3.0741979E-05 3 2.8804600E-03 1.6677757E-03 7.7455108E-04 1.7593188E-04 4 1.3882636E-02 8.0892936E-03 3.7022786E-03 8.4595478E-04 5 5.6236221E-02 3.3212390E-02 1.5418191E-02 3.5113122E-03 6 1.6968861E-01 1.0208167E-01 4.7165786E-02 1.0782454E-02 7 3.4376026E-01 2.0575713E-01 9.6015272E-02 2.1870440E-02 8 3.9379465E-01 1.8910693E-01 7.9125385E-02 1.7892731E-02 9 1.9519292E-01 -1.6643061E-01 -1.1682802E-01 -2.8570245E-02 10 2.8085059E-02 -5.3598427E-01 -3.4380615E-01 -8.1528316E-02 11 9.3590277E-04 -3.7313619E-01 -1.0017770E-01 -1.8489792E-02 12 -1.5662952E-04 -6.3553901E-02 5.1629824E-01 1.5678172E-01 13 4.3334759E-05 7.7022594E-04 5.3087353E-01 1.3562755E-01 14 -3.6784978E-05 -6.9696415E-04 1.2371935E-01 -1.3884839E-01 15 1.0655694E-05 2.2815316E-04 -2.3136836E-04 -5.0266625E-01 16 -2.8810700E-06 -5.6024083E-05 1.1686627E-03 -5.7599658E-01 Small component for kappa = -3 1 2 3 4 1 -1.0219109E-04 -5.8652943E-05 -2.7486654E-05 -6.2168094E-06 2 -3.2964576E-04 -1.8944365E-04 -8.5246070E-05 -1.9564111E-05 3 -1.3047440E-03 -7.5278093E-04 -3.4974537E-04 -7.9396100E-05 4 -4.4689456E-03 -2.5951132E-03 -1.1862753E-03 -2.7106489E-04 5 -1.2637221E-02 -7.4400374E-03 -3.4518903E-03 -7.8599407E-04 6 -2.6760115E-02 -1.6054585E-02 -7.4128151E-03 -1.6945008E-03 7 -3.8285296E-02 -2.2870011E-02 -1.0668050E-02 -2.4298041E-03 8 -3.1266224E-02 -1.5012860E-02 -6.2856499E-03 -1.4215463E-03 9 -1.1067795E-02 9.3659039E-03 6.5747102E-03 1.6078821E-03 10 -1.1326809E-03 2.1532603E-02 1.3805987E-02 3.2736896E-03 11 -2.6839280E-05 1.0700982E-02 2.8763001E-03 5.3139734E-04 12 3.0909757E-06 1.2624560E-03 -1.0247346E-02 -3.1115057E-03 13 -5.7631127E-07 -1.0351512E-05 -7.1831655E-03 -1.8350656E-03 14 3.1568710E-07 6.0349582E-06 -1.0761688E-03 1.2075536E-03 15 -5.5527169E-08 -1.2140078E-06 1.2404842E-06 2.6969458E-03 16 7.8859911E-09 1.5926327E-07 -3.3776192E-06 1.6647967E-03 Large component for kappa = 3 1 2 1 9.9529873E-04 3.5665295E-04 2 3.8860520E-03 1.3940896E-03 3 2.1180457E-02 7.6270569E-03 4 7.5340845E-02 2.7209152E-02 5 2.0014584E-01 7.2216086E-02 6 3.5717739E-01 1.2145415E-01 7 3.7969858E-01 9.7604611E-02 8 2.0046795E-01 -9.6329320E-02 9 3.7884074E-02 -3.5442113E-01 10 1.1094772E-03 -4.3969453E-01 11 4.0323732E-04 -2.9612581E-01 12 1.7171207E-05 -9.8016054E-02 Small component for kappa = 3 1 2 1 -2.8378593E-04 -1.0173828E-04 2 -8.7599171E-04 -3.1419083E-04 3 -3.4133750E-03 -1.2293388E-03 4 -8.6933078E-03 -3.1395983E-03 5 -1.6535265E-02 -5.9674441E-03 6 -2.1040984E-02 -7.1572287E-03 7 -1.5857729E-02 -4.0794966E-03 8 -5.9137594E-03 2.8408828E-03 9 -7.7188120E-04 7.2523524E-03 10 -1.4447693E-05 6.0422688E-03 11 -3.2590933E-06 2.6152057E-03 12 -6.2501782E-08 5.2802713E-04 Large component for kappa = -4 1 2 1 7.0150267E-04 2.4795899E-04 2 3.2883955E-03 1.1604072E-03 3 1.8884185E-02 6.7028491E-03 4 7.0853969E-02 2.5191737E-02 5 1.9299927E-01 6.8713179E-02 6 3.5230400E-01 1.1861332E-01 7 3.8479734E-01 1.0060095E-01 8 2.0916114E-01 -8.3720087E-02 9 4.1376307E-02 -3.4259985E-01 10 1.3049149E-03 -4.3889379E-01 11 4.3782809E-04 -3.0924358E-01 12 2.5375860E-05 -1.1452187E-01 Small component for kappa = -4 1 2 1 -2.3484494E-04 -8.2979775E-05 2 -7.7786923E-04 -2.7432206E-04 3 -3.1359394E-03 -1.1126004E-03 4 -8.2682622E-03 -2.9385047E-03 5 -1.6046447E-02 -5.7111995E-03 6 -2.0818166E-02 -7.0075287E-03 7 -1.6103714E-02 -4.2105098E-03 8 -6.1818763E-03 2.4706120E-03 9 -8.4729752E-04 7.0126494E-03 10 -1.8009400E-05 6.0325123E-03 11 -3.8422010E-06 2.7313774E-03 12 -1.4435163E-07 6.1704757E-04 Cf. Basis set ATOMIC WEIGHT = 251.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.305963297119D+04 Family set (25,21,16:9,12:10) -3.305960561870E+04 27.3 mH s 5.435478024E+07 1.414344910E+07 4.620297587E+06 1.636553683E+06 6.175782474E+05 2.420871233E+05 9.790834803E+04 4.033829092E+04 1.678339915E+04 7.061255344E+03 3.031213994E+03 1.335744661E+03 6.029449988E+02 2.834035321E+02 1.380732900E+02 6.928674146E+01 3.513895294E+01 1.775651453E+01 9.040379944E+00 4.345829056E+00 2.014905443E+00 8.257905511E-01 3.116808333E-01 8.975528799E-02 3.316591324E-02 p 2.875061996E+07 6.315190595E+06 1.626867405E+06 4.659039838E+05 1.449275698E+05 4.839251351E+04 1.727414851E+04 6.592272500E+03 2.686248564E+03 1.161739493E+03 5.279968803E+02 2.497449110E+02 1.202010411E+02 6.018620765E+01 3.020284684E+01 1.511597101E+01 7.537155610E+00 3.624339819E+00 1.633753819E+00 6.738712024E-01 2.501428759E-01 d 1.678339915E+04 7.061255344E+03 3.031213994E+03 1.335744661E+03 6.029449988E+02 2.834035321E+02 1.380732900E+02 6.928674146E+01 3.513895294E+01 1.775651453E+01 9.040379944E+00 4.345829056E+00 2.014905443E+00 8.257905511E-01 3.116808333E-01 8.975528799E-02 f 1.161739493E+03 5.279968803E+02 2.497449110E+02 1.202010411E+02 6.018620765E+01 3.020284684E+01 1.511597101E+01 7.537155610E+00 3.624339819E+00 1.633753819E+00 6.738712024E-01 2.501428759E-01 Large component for kappa = -1 1 2 3 4 5 1 6.8147274E-04 2.9205038E-04 1.4357871E-04 7.5543739E-05 3.8654447E-05 2 1.5924183E-03 6.8612732E-04 3.3761261E-04 1.7769499E-04 9.0921075E-05 3 3.1730196E-03 1.3755644E-03 6.7763759E-04 3.5669899E-04 1.8255287E-04 4 5.9120040E-03 2.5889634E-03 1.2774299E-03 6.7287800E-04 3.4433563E-04 5 1.0972061E-02 4.8648230E-03 2.4059297E-03 1.2675604E-03 6.4895628E-04 6 2.0294819E-02 9.1600125E-03 4.5425786E-03 2.3962222E-03 1.2265251E-03 7 3.8038816E-02 1.7535485E-02 8.7306066E-03 4.6066009E-03 2.3599472E-03 8 7.2290713E-02 3.4308004E-02 1.7158996E-02 9.0733175E-03 4.6461631E-03 9 1.3584051E-01 6.6965772E-02 3.3749245E-02 1.7857188E-02 9.1585117E-03 10 2.3196000E-01 1.2168411E-01 6.2018861E-02 3.2973591E-02 1.6901031E-02 11 3.0845386E-01 1.7541867E-01 9.1021978E-02 4.8461953E-02 2.4933318E-02 12 2.3677326E-01 1.1104819E-01 5.2517714E-02 2.7504799E-02 1.3897152E-02 13 6.0440715E-02 -2.5216220E-01 -2.0694052E-01 -1.2487511E-01 -6.5947325E-02 14 9.8071948E-04 -5.8119482E-01 -5.9237576E-01 -3.7672864E-01 -2.0471947E-01 15 3.1754323E-04 -2.8798513E-01 -2.3905845E-01 -1.5788760E-01 -8.3633753E-02 16 -1.0469393E-04 -1.9568379E-02 7.9302905E-01 9.2345830E-01 5.8513957E-01 17 -2.1340882E-05 -1.9437780E-03 5.5496432E-01 7.6169936E-01 5.4467677E-01 18 4.2373843E-05 1.1838140E-03 3.5755738E-02 -9.6421534E-01 -1.0681526E+00 19 -2.8154816E-05 -5.1319257E-04 7.5563604E-03 -7.0047023E-01 -1.0500520E+00 20 1.5854117E-05 2.3230682E-04 -3.8008749E-03 -2.3570906E-02 1.1965651E+00 21 -7.9927561E-06 -1.1017443E-04 1.5844097E-03 -6.9137101E-03 6.2514882E-01 22 3.2078449E-06 4.2162321E-05 -6.3157897E-04 2.6195692E-03 -5.6674251E-03 23 -1.1728144E-06 -1.4960602E-05 2.3948992E-04 -9.3480321E-04 7.5616477E-03 24 4.2350251E-07 5.3844358E-06 -8.5074268E-05 3.4366057E-04 -2.6565374E-03 25 -1.4673456E-07 -1.8623552E-06 2.9489277E-05 -1.1934011E-04 9.2580953E-04 6 7 1 1.7367619E-05 4.8769708E-06 2 4.0849450E-05 1.1470366E-05 3 8.2027762E-05 2.3034823E-05 4 1.5470555E-04 4.3439577E-05 5 2.9163844E-04 8.1901831E-05 6 5.5106795E-04 1.5472646E-04 7 1.0607918E-03 2.9793536E-04 8 2.0875362E-03 5.8608598E-04 9 4.1183538E-03 1.1568759E-03 10 7.5942428E-03 2.1317876E-03 11 1.1225691E-02 3.1552842E-03 12 6.2022869E-03 1.7341030E-03 13 -2.9810892E-02 -8.3631805E-03 14 -9.3582149E-02 -2.6394635E-02 15 -3.7436931E-02 -1.0390253E-02 16 2.7650918E-01 7.8000735E-02 17 2.7172213E-01 7.8170995E-02 18 -5.9376241E-01 -1.7364847E-01 19 -6.3982306E-01 -1.8685460E-01 20 1.1027467E+00 3.4301087E-01 21 7.0796980E-01 2.4842883E-01 22 -1.1130055E+00 -5.0256536E-01 23 -4.8889213E-01 -4.0245922E-01 24 2.4721613E-02 6.6324874E-01 25 -9.5192951E-03 6.0787678E-01 Small component for kappa = -1 1 2 3 4 5 1 -7.0704020E-04 -3.0193562E-04 -1.4836088E-04 -7.8034851E-05 -3.9933330E-05 2 -2.3536100E-03 -1.0057395E-03 -4.9411890E-04 -2.6001381E-04 -1.3300799E-04 3 -4.5576731E-03 -1.9486315E-03 -9.5775730E-04 -5.0373592E-04 -2.5780949E-04 4 -8.4174512E-03 -3.6060617E-03 -1.7723096E-03 -9.3287539E-04 -4.7715232E-04 5 -1.4474968E-02 -6.2097931E-03 -3.0543586E-03 -1.6064702E-03 -8.2233804E-04 6 -2.4305883E-02 -1.0476081E-02 -5.1543480E-03 -2.7143007E-03 -1.3882439E-03 7 -3.9413027E-02 -1.7084848E-02 -8.4216632E-03 -4.4311823E-03 -2.2689544E-03 8 -6.2015133E-02 -2.7277051E-02 -1.3475504E-02 -7.1051549E-03 -3.6345658E-03 9 -9.1494605E-02 -4.1282001E-02 -2.0524807E-02 -1.0821382E-02 -5.5455151E-03 10 -1.1680336E-01 -5.5709828E-02 -2.8005434E-02 -1.4841095E-02 -7.5991497E-03 11 -1.1167403E-01 -5.7841801E-02 -2.9689914E-02 -1.5766345E-02 -8.1063298E-03 12 -6.0080155E-02 -2.6779813E-02 -1.2918081E-02 -6.8100026E-03 -3.4513716E-03 13 -1.0587396E-02 3.7727507E-02 3.0345484E-02 1.8237788E-02 9.6183308E-03 14 -1.2240651E-04 6.2293929E-02 6.2436009E-02 3.9579524E-02 2.1489624E-02 15 -2.2023944E-05 2.1799652E-02 1.8143060E-02 1.2064312E-02 6.4139011E-03 16 1.9056222E-06 1.0544273E-03 -4.1684327E-02 -4.8327536E-02 -3.0590458E-02 17 4.0020985E-06 7.3055831E-05 -2.0899017E-02 -2.8618063E-02 -2.0462752E-02 18 -3.3675134E-06 -3.1189106E-05 -9.5276303E-04 2.5667036E-02 2.8397190E-02 19 1.8564710E-06 9.3525861E-06 -1.4704072E-04 1.3327945E-02 1.9965388E-02 20 -8.6917222E-07 -2.7980439E-06 5.1655779E-05 3.1140713E-04 -1.5762985E-02 21 3.6726950E-07 8.5475912E-07 -1.4871520E-05 6.1938670E-05 -5.6104848E-03 22 -1.3334425E-07 -1.8553537E-07 3.8705007E-06 -1.4996826E-05 3.2750614E-05 23 4.6513373E-08 3.0720999E-08 -9.3182042E-07 3.2764550E-06 -2.6756786E-05 24 -1.6128256E-08 -1.9089385E-09 1.9170082E-07 -6.4169847E-07 5.0559007E-06 25 5.9044258E-09 -1.0130572E-09 -4.5259777E-08 1.3378674E-07 -1.0749918E-06 6 7 1 -1.7943784E-05 -5.0391250E-06 2 -5.9751188E-05 -1.6776628E-05 3 -1.1585286E-04 -3.2536357E-05 4 -2.1433285E-04 -6.0175096E-05 5 -3.6957590E-04 -1.0379987E-04 6 -6.2354230E-04 -1.7505101E-04 7 -1.0198505E-03 -2.8645918E-04 8 -1.6324723E-03 -4.5826742E-04 9 -2.4933011E-03 -7.0040802E-04 10 -3.4135384E-03 -9.5813364E-04 11 -3.6491617E-03 -1.0256932E-03 12 -1.5420853E-03 -4.3136000E-04 13 4.3459672E-03 1.2190198E-03 14 9.8213417E-03 2.7700210E-03 15 2.8754266E-03 7.9858519E-04 16 -1.4451851E-02 -4.0765196E-03 17 -1.0207082E-02 -2.9363013E-03 18 1.5780294E-02 4.6148277E-03 19 1.2165667E-02 3.5529356E-03 20 -1.4522993E-02 -4.5172051E-03 21 -6.3523437E-03 -2.2290250E-03 22 6.3920530E-03 2.8860943E-03 23 1.7249569E-03 1.4199593E-03 24 -4.6795998E-05 -1.2557419E-03 25 1.0951611E-05 -6.9961616E-04 Large component for kappa = 1 1 2 3 4 5 1 2.6661107E-04 1.3917710E-04 7.3333388E-05 3.6623658E-05 1.5345015E-05 2 7.7914939E-04 4.0679736E-04 2.1435101E-04 1.0705641E-04 4.4855330E-05 3 1.7681420E-03 9.2354010E-04 4.8669212E-04 2.4306270E-04 1.0184293E-04 4 3.6916676E-03 1.9296513E-03 1.0170635E-03 5.0803821E-04 2.1286267E-04 5 7.4795973E-03 3.9170419E-03 2.0656334E-03 1.0316732E-03 4.3230025E-04 6 1.5153154E-02 7.9657711E-03 4.2044334E-03 2.1014750E-03 8.8053017E-04 7 3.1440577E-02 1.6669315E-02 8.8184376E-03 4.4063067E-03 1.8469047E-03 8 6.7266346E-02 3.6179701E-02 1.9205783E-02 9.6206069E-03 4.0320124E-03 9 1.4261148E-01 7.8714600E-02 4.2077446E-02 2.1064278E-02 8.8367644E-03 10 2.6783705E-01 1.5254017E-01 8.2177819E-02 4.1395690E-02 1.7359862E-02 11 3.6699072E-01 2.0908570E-01 1.1253557E-01 5.6193864E-02 2.3602399E-02 12 2.6829181E-01 4.8020070E-02 2.0130004E-03 -1.7589949E-03 -1.1887138E-03 13 6.4505709E-02 -4.1249088E-01 -3.4926883E-01 -1.9990297E-01 -8.6013284E-02 14 1.1759826E-03 -5.3310079E-01 -4.4947863E-01 -2.4668180E-01 -1.0671408E-01 15 4.2115114E-04 -1.5439851E-01 3.1809101E-01 2.8319077E-01 1.3695103E-01 16 -2.6134586E-04 -5.4337530E-03 7.3733222E-01 7.1159827E-01 3.4570608E-01 17 9.0288092E-05 -5.7448447E-04 1.9643340E-01 -2.4937286E-01 -1.9582510E-01 18 -3.1234845E-05 2.6066940E-04 4.7409144E-03 -8.4488819E-01 -6.3450968E-01 19 1.5822727E-05 -4.0496403E-05 2.0445113E-04 -2.0023425E-01 1.7455535E-01 20 -5.3520811E-06 1.4697571E-05 2.2382217E-06 -7.3166490E-04 8.1084788E-01 21 1.3872314E-06 -3.5688811E-06 -1.2958344E-05 -9.0980295E-04 2.4418269E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.0615202E-04 -5.5459836E-05 -2.9229769E-05 -1.4593855E-05 -6.1152475E-06 2 -3.3711153E-04 -1.7624180E-04 -9.2891022E-05 -4.6415801E-05 -1.9446326E-05 3 -7.8897067E-04 -4.1330661E-04 -2.1798316E-04 -1.0883279E-04 -4.5608139E-05 4 -1.6901530E-03 -8.8729967E-04 -4.6813002E-04 -2.3404649E-04 -9.8055954E-05 5 -3.4926777E-03 -1.8421618E-03 -9.7327611E-04 -4.8599707E-04 -2.0370192E-04 6 -7.0983195E-03 -3.7634171E-03 -1.9903049E-03 -9.9606174E-04 -4.1734186E-04 7 -1.4111696E-02 -7.5545293E-03 -4.0063317E-03 -2.0018105E-03 -8.3931036E-04 8 -2.6744233E-02 -1.4502634E-02 -7.7128287E-03 -3.8675133E-03 -1.6208801E-03 9 -4.5859030E-02 -2.5496307E-02 -1.3653021E-02 -6.8352552E-03 -2.8680389E-03 10 -6.4768316E-02 -3.7179028E-02 -2.0063792E-02 -1.0114253E-02 -4.2417452E-03 11 -6.3764168E-02 -3.6834481E-02 -1.9898552E-02 -9.9437855E-03 -4.1777839E-03 12 -3.2147951E-02 -5.8691862E-03 -2.9044322E-04 1.8161555E-04 1.3107684E-04 13 -4.2304409E-03 3.6787244E-02 3.0958221E-02 1.7699295E-02 7.6136346E-03 14 8.4495151E-04 3.3822247E-02 2.8490273E-02 1.5643782E-02 6.7680286E-03 15 5.6077660E-04 6.9442965E-03 -1.4132695E-02 -1.2592415E-02 -6.0908453E-03 16 3.3344171E-04 1.6725955E-04 -2.3344091E-02 -2.2539754E-02 -1.0951474E-02 17 2.1179031E-04 7.9193144E-06 -4.3680937E-03 5.5845935E-03 4.3811825E-03 18 1.1812433E-04 -6.2561250E-06 -5.2105356E-05 1.3127444E-02 9.8560881E-03 19 8.6092644E-05 -1.5042826E-06 1.3292946E-05 2.0901869E-03 -1.8178993E-03 20 3.3388206E-05 -7.5004207E-07 6.0638749E-06 5.4918121E-06 -5.4298086E-03 21 3.6367901E-05 -7.6040532E-07 6.6069405E-06 4.3379532E-06 -9.9550728E-04 Large component for kappa = -2 1 2 3 4 5 1 6.6732225E-07 3.6757351E-07 1.9685184E-07 9.7072890E-08 3.7581483E-08 2 3.5726274E-06 1.9680089E-06 1.0510619E-06 5.2349210E-07 2.0258977E-07 3 1.7511678E-05 9.6708809E-06 5.1799465E-06 2.5595773E-06 9.9090043E-07 4 7.9608656E-05 4.4046759E-05 2.3560456E-05 1.1721088E-05 4.5365922E-06 5 3.4811679E-04 1.9341352E-04 1.0372975E-04 5.1325615E-05 1.9871043E-05 6 1.4781058E-03 8.2464598E-04 4.4212413E-04 2.1992869E-04 8.5135620E-05 7 5.9838913E-03 3.3623930E-03 1.8082810E-03 8.9588209E-04 3.4690091E-04 8 2.2290632E-02 1.2660505E-02 6.8200058E-03 3.3957524E-03 1.3149037E-03 9 7.2443816E-02 4.2057523E-02 2.2813000E-02 1.1328754E-02 4.3889751E-03 10 1.9047845E-01 1.1467485E-01 6.2739887E-02 3.1385567E-02 1.2164696E-02 11 3.5418790E-01 2.2422565E-01 1.2464522E-01 6.2196682E-02 2.4132981E-02 12 3.6851958E-01 2.0214937E-01 1.0515890E-01 5.2371678E-02 2.0223188E-02 13 1.4663072E-01 -2.1979331E-01 -2.0143913E-01 -1.1584468E-01 -4.6146164E-02 14 7.3244888E-03 -6.0701462E-01 -5.5423708E-01 -3.1060904E-01 -1.2403271E-01 15 2.3524742E-03 -2.9713271E-01 -1.5721049E-02 3.1711581E-02 1.7629322E-02 16 -1.5788155E-03 -2.2908700E-02 7.6749192E-01 7.2037457E-01 3.1997510E-01 17 8.5297937E-04 -1.7110281E-03 3.8174450E-01 1.6684625E-01 5.1228439E-02 18 -4.1763786E-04 9.8896306E-04 1.8334719E-02 -8.7034639E-01 -5.7116161E-01 19 1.8792769E-04 -3.3802895E-04 2.8778854E-03 -3.9064396E-01 -1.6539849E-01 20 -6.9413543E-05 1.3302501E-04 -1.0192708E-03 -9.9032994E-03 7.1354274E-01 21 1.8407732E-05 -3.5480804E-05 2.7134771E-04 -2.1681506E-03 5.0202224E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.1343188E-06 -6.2538982E-07 -3.3668837E-07 -1.6305825E-07 -6.3173951E-08 2 -6.3910614E-06 -3.5100120E-06 -1.8670904E-06 -9.4049289E-07 -3.6378817E-07 3 -2.8998262E-05 -1.5971806E-05 -8.5663723E-06 -4.2014855E-06 -1.6269393E-06 4 -1.1810053E-04 -6.4954280E-05 -3.4648489E-05 -1.7304398E-05 -6.6958375E-06 5 -4.3668463E-04 -2.4067428E-04 -1.2889932E-04 -6.3589125E-05 -2.4618235E-05 6 -1.4768715E-03 -8.1480039E-04 -4.3543935E-04 -2.1672402E-04 -8.3876257E-05 7 -4.4993721E-03 -2.4949536E-03 -1.3375517E-03 -6.6161276E-04 -2.5614291E-04 8 -1.2090237E-02 -6.7676176E-03 -3.6318756E-03 -1.8072474E-03 -6.9963784E-04 9 -2.7660011E-02 -1.5824364E-02 -8.5529365E-03 -4.2424067E-03 -1.6432441E-03 10 -5.0673130E-02 -3.0095911E-02 -1.6411558E-02 -8.2036715E-03 -3.1790226E-03 11 -6.5642232E-02 -4.1082339E-02 -2.2781190E-02 -1.1359817E-02 -4.4071148E-03 12 -4.7809862E-02 -2.6107836E-02 -1.3603724E-02 -6.7787003E-03 -2.6180444E-03 13 -1.3299904E-02 1.9373604E-02 1.7723339E-02 1.0189067E-02 4.0582652E-03 14 -4.7396693E-04 3.8439757E-02 3.5009806E-02 1.9611509E-02 7.8305349E-03 15 -1.0592980E-04 1.3370514E-02 7.6165345E-04 -1.3747086E-03 -7.6982140E-04 16 5.0058421E-05 7.2943503E-04 -2.4343371E-02 -2.2832094E-02 -1.0140170E-02 17 -1.8952735E-05 3.8598197E-05 -8.5596325E-03 -3.7458667E-03 -1.1525057E-03 18 6.3553782E-06 -1.5469851E-05 -2.8483200E-04 1.3518706E-02 8.8700542E-03 19 -1.8841643E-06 3.5605640E-06 -3.0141911E-05 4.0746155E-03 1.7252477E-03 20 4.3068997E-07 -9.0152169E-07 6.8702138E-06 6.6342238E-05 -4.7788533E-03 21 -6.4173568E-08 1.4722380E-07 -1.1185652E-06 8.8476019E-06 -2.0485511E-03 Large component for kappa = 2 1 2 3 4 1 6.1801775E-04 3.5538929E-04 1.6601029E-04 3.8449008E-05 2 1.1514866E-03 6.6356976E-04 3.0634396E-04 7.1283673E-05 3 5.4274541E-03 3.1446487E-03 1.4749196E-03 3.4141984E-04 4 1.9650182E-02 1.1457630E-02 5.3234108E-03 1.2376406E-03 5 6.9284797E-02 4.0989646E-02 1.9291159E-02 4.4722832E-03 6 1.8946760E-01 1.1381974E-01 5.3293690E-02 1.2401851E-02 7 3.5706800E-01 2.1162993E-01 9.9908890E-02 2.3145733E-02 8 3.7853770E-01 1.6527544E-01 6.6449173E-02 1.5180331E-02 9 1.7158854E-01 -2.1525213E-01 -1.4712570E-01 -3.6527562E-02 10 2.1316549E-02 -5.4440684E-01 -3.5362559E-01 -8.5343150E-02 11 8.4680117E-04 -3.3344296E-01 -3.9182033E-02 -1.8558831E-03 12 -2.6664979E-04 -4.9038393E-02 5.6172985E-01 1.7566491E-01 13 8.5402266E-05 7.3644677E-04 4.8736237E-01 1.1418628E-01 14 -5.0349498E-05 -4.7414317E-04 9.5706777E-02 -1.8603620E-01 15 1.5594385E-05 1.5370967E-04 -1.2016226E-03 -5.1306162E-01 16 -4.1046488E-06 -3.8019886E-05 9.4015130E-04 -5.3587609E-01 Small component for kappa = 2 1 2 3 4 1 -2.2130565E-04 -1.2769853E-04 -6.0144653E-05 -1.3893221E-05 2 -5.4310318E-04 -3.1314032E-04 -1.4383499E-04 -3.3535646E-05 3 -1.9007165E-03 -1.1031131E-03 -5.1898869E-04 -1.2002436E-04 4 -5.7413521E-03 -3.3492993E-03 -1.5549220E-03 -3.6163374E-04 5 -1.4882982E-02 -8.8090093E-03 -4.1477814E-03 -9.6146724E-04 6 -2.9478288E-02 -1.7721495E-02 -8.2978820E-03 -1.9311470E-03 7 -3.9656953E-02 -2.3542731E-02 -1.1119890E-02 -2.5762166E-03 8 -3.0114870E-02 -1.3215819E-02 -5.3265390E-03 -1.2174483E-03 9 -9.6799921E-03 1.2252274E-02 8.3688643E-03 2.0777374E-03 10 -8.1193515E-04 2.2104278E-02 1.4359091E-02 3.4654676E-03 11 8.5628583E-06 9.6692259E-03 1.1452454E-03 5.6501943E-05 12 1.6075919E-05 9.7890104E-04 -1.1298449E-02 -3.5331796E-03 13 4.8752454E-06 -1.2712103E-05 -6.6761593E-03 -1.5644731E-03 14 2.1310551E-06 2.7444596E-06 -8.3873797E-04 1.6318118E-03 15 6.6450127E-07 -1.1420248E-06 6.8121648E-06 2.7650090E-03 16 1.8786188E-07 -3.1247507E-08 -2.6227559E-06 1.5497852E-03 Large component for kappa = -3 1 2 3 4 1 1.2609183E-04 7.2938418E-05 3.4245760E-05 7.5972524E-06 2 5.1382991E-04 2.9758750E-04 1.3543590E-04 3.0389026E-05 3 2.8768290E-03 1.6735794E-03 7.8277518E-04 1.7401612E-04 4 1.3873493E-02 8.1197756E-03 3.7433039E-03 8.3710949E-04 5 5.6252786E-02 3.3376976E-02 1.5606440E-02 3.4785637E-03 6 1.6984603E-01 1.0262707E-01 4.7764987E-02 1.0687123E-02 7 3.4413949E-01 2.0691129E-01 9.7249043E-02 2.1680090E-02 8 3.9389428E-01 1.8933886E-01 7.9606461E-02 1.7608931E-02 9 1.9467130E-01 -1.6930982E-01 -1.1994509E-01 -2.8726674E-02 10 2.7657282E-02 -5.3864900E-01 -3.4904981E-01 -8.1069403E-02 11 9.5166722E-04 -3.6934633E-01 -9.3547361E-02 -1.6172653E-02 12 -1.9185408E-04 -6.1507812E-02 5.2596467E-01 1.5643237E-01 13 5.0564880E-05 6.1860385E-04 5.2541481E-01 1.2937795E-01 14 -4.1235954E-05 -6.4174703E-04 1.1793068E-01 -1.4394280E-01 15 1.1895666E-05 2.0356973E-04 -7.1797921E-04 -4.9931066E-01 16 -3.2076477E-06 -5.0327861E-05 1.1764183E-03 -5.7756452E-01 Small component for kappa = -3 1 2 3 4 1 -1.0290360E-04 -5.9351248E-05 -2.8011121E-05 -6.2003988E-06 2 -3.3204925E-04 -1.9160499E-04 -8.6845189E-05 -1.9506562E-05 3 -1.3161851E-03 -7.6294579E-04 -3.5698624E-04 -7.9314191E-05 4 -4.5149173E-03 -2.6331830E-03 -1.2124056E-03 -2.7113383E-04 5 -1.2784842E-02 -7.5614497E-03 -3.5334644E-03 -7.8744548E-04 6 -2.7095631E-02 -1.6326420E-02 -7.5933489E-03 -1.6988338E-03 7 -3.8777411E-02 -2.3267133E-02 -1.0931304E-02 -2.4367762E-03 8 -3.1643451E-02 -1.5209036E-02 -6.3989072E-03 -1.4156118E-03 9 -1.1167154E-02 9.6377292E-03 6.8278169E-03 1.6352884E-03 10 -1.1289374E-03 2.1898872E-02 1.4184289E-02 3.2942150E-03 11 -2.7625979E-05 1.0726466E-02 2.7205919E-03 4.7094274E-04 12 3.8374329E-06 1.2385766E-03 -1.0582344E-02 -3.1471315E-03 13 -6.8035007E-07 -8.3996589E-06 -7.2001643E-03 -1.7728813E-03 14 3.5650344E-07 5.6003842E-06 -1.0346445E-03 1.2626279E-03 15 -6.2103676E-08 -1.0862564E-06 3.8694750E-06 2.6909505E-03 16 8.7410197E-09 1.4271386E-07 -3.4023356E-06 1.6703783E-03 Large component for kappa = 3 1 2 1 9.8226220E-04 3.5926873E-04 2 3.8511750E-03 1.4112719E-03 3 2.1027244E-02 7.7302849E-03 4 7.5152805E-02 2.7722931E-02 5 2.0049459E-01 7.3864057E-02 6 3.5846243E-01 1.2443990E-01 7 3.8013702E-01 9.8790362E-02 8 1.9831600E-01 -1.0236019E-01 9 3.6677185E-02 -3.6262378E-01 10 1.1279143E-03 -4.3884220E-01 11 4.0964644E-04 -2.8791160E-01 12 2.6975133E-05 -9.0949431E-02 Small component for kappa = 3 1 2 1 -2.8331063E-04 -1.0366399E-04 2 -8.8096750E-04 -3.2277552E-04 3 -3.4413561E-03 -1.2653384E-03 4 -8.8109053E-03 -3.2502818E-03 5 -1.6829248E-02 -6.2013775E-03 6 -2.1455031E-02 -7.4508045E-03 7 -1.6136031E-02 -4.1969000E-03 8 -5.9495327E-03 3.0700542E-03 9 -7.6037300E-04 7.5524629E-03 10 -1.4925261E-05 6.1381803E-03 11 -3.3640381E-06 2.5867079E-03 12 -1.1532698E-07 4.9782109E-04 Large component for kappa = -4 1 2 1 6.8547148E-04 2.4717028E-04 2 3.2423976E-03 1.1681658E-03 3 1.8688782E-02 6.7688738E-03 4 7.0558351E-02 2.5610832E-02 5 1.9317411E-01 7.0190997E-02 6 3.5350591E-01 1.2146626E-01 7 3.8543611E-01 1.0200528E-01 8 2.0716933E-01 -8.9126722E-02 9 4.0146377E-02 -3.5056326E-01 10 1.3172016E-03 -4.3855318E-01 11 4.4687627E-04 -3.0188483E-01 12 3.7178970E-05 -1.0746577E-01 Small component for kappa = -4 1 2 1 -2.3321577E-04 -8.4058931E-05 2 -7.7972264E-04 -2.8073677E-04 3 -3.1546480E-03 -1.1420504E-03 4 -8.3692626E-03 -3.0364932E-03 5 -1.6321165E-02 -5.9284427E-03 6 -2.1225921E-02 -7.2916813E-03 7 -1.6395695E-02 -4.3395643E-03 8 -6.2274464E-03 2.6749360E-03 9 -8.3678838E-04 7.3036595E-03 10 -1.8504561E-05 6.1354675E-03 11 -3.9894910E-06 2.7125913E-03 12 -2.1145792E-07 5.8833202E-04 Es. Basis set ATOMIC WEIGHT = 252.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.395304100788D+04 Family set (25,21,16:9,12:10) -3.395301230378E+04 28.7 mH s 5.445989921E+07 1.420792070E+07 4.660780397E+06 1.659182782E+06 6.295358818E+05 2.479766154E+05 1.006827014E+05 4.158055752E+04 1.731458627E+04 7.282647391E+03 3.123699229E+03 1.375182275E+03 6.202876462E+02 2.913797300E+02 1.419165831E+02 7.120462380E+01 3.611115314E+01 1.826182278E+01 9.311249590E+00 4.484538826E+00 2.076577899E+00 8.459735338E-01 3.167241160E-01 9.000549420E-02 3.329608946E-02 2.940284113E+07 6.518488128E+06 1.689019952E+06 4.855811648E+05 1.514066096E+05 5.060829686E+04 1.806012493E+04 6.882235083E+03 2.798318149E+03 1.207390508E+03 5.475581152E+02 2.585270562E+02 1.243051120E+02 6.217318741E+01 3.118445410E+01 1.561343709E+01 7.792732225E+00 3.752126945E+00 1.691117993E+00 6.966565303E-01 2.578945722E-01 d 1.731458627E+04 7.282647391E+03 3.123699229E+03 1.375182275E+03 6.202876462E+02 2.913797300E+02 1.419165831E+02 7.120462380E+01 3.611115314E+01 1.826182278E+01 9.311249590E+00 4.484538826E+00 2.076577899E+00 8.459735338E-01 3.167241160E-01 9.000549420E-02 f 1.207390508E+03 5.475581152E+02 2.585270562E+02 1.243051120E+02 6.217318741E+01 3.118445410E+01 1.561343709E+01 7.792732225E+00 3.752126945E+00 1.691117993E+00 6.966565303E-01 2.578945722E-01 Large component for kappa = -1 1 2 3 4 5 1 7.2143185E-04 3.1093797E-04 1.5302850E-04 8.0676797E-05 4.1464853E-05 2 1.6774778E-03 7.2694068E-04 3.5808420E-04 1.8884722E-04 9.7057207E-05 3 3.3181231E-03 1.4468220E-03 7.1352560E-04 3.7634419E-04 1.9346665E-04 4 6.1303119E-03 2.7003073E-03 1.3338545E-03 7.0401291E-04 3.6186979E-04 5 1.1283968E-02 5.0326043E-03 2.4917237E-03 1.3154086E-03 6.7646871E-04 6 2.0699750E-02 9.3983304E-03 4.6660996E-03 2.4663584E-03 1.2680261E-03 7 3.8504779E-02 1.7856669E-02 8.9009108E-03 4.7059949E-03 2.4217127E-03 8 7.2702325E-02 3.4709035E-02 1.7379763E-02 9.2087018E-03 4.7363548E-03 9 1.3589156E-01 6.7365405E-02 3.3988458E-02 1.8020161E-02 9.2839077E-03 10 2.3113180E-01 1.2174427E-01 6.2101136E-02 3.3081738E-02 1.7030544E-02 11 3.0686322E-01 1.7445475E-01 9.0512112E-02 4.8272454E-02 2.4949000E-02 12 2.3612020E-01 1.0863070E-01 5.0830302E-02 2.6577253E-02 1.3456531E-02 13 6.0820827E-02 -2.5406540E-01 -2.0914127E-01 -1.2653852E-01 -6.7122402E-02 14 1.0065958E-03 -5.7971265E-01 -5.9153643E-01 -3.7715564E-01 -2.0605245E-01 15 3.4209954E-04 -2.8610333E-01 -2.3318252E-01 -1.5308643E-01 -8.0921010E-02 16 -1.2558965E-04 -1.9328446E-02 7.9468432E-01 9.2994478E-01 5.9248732E-01 17 -5.2252279E-06 -1.9143761E-03 5.5107434E-01 7.5434593E-01 5.4425495E-01 18 3.1466036E-05 1.1652572E-03 3.4844061E-02 -9.7367212E-01 -1.0950047E+00 19 -2.1688506E-05 -5.0392944E-04 7.5009176E-03 -6.9283553E-01 -1.0352020E+00 20 1.2481764E-05 2.2571146E-04 -3.7595497E-03 -2.2522123E-02 1.2164540E+00 21 -6.3828339E-06 -1.0565648E-04 1.5459723E-03 -6.7322500E-03 6.0942457E-01 22 2.5449806E-06 3.9910097E-05 -6.0744791E-04 2.5029598E-03 -5.7957954E-03 23 -9.2202919E-07 -1.4048196E-05 2.2872105E-04 -8.8577391E-04 7.1469254E-03 24 3.3466447E-07 5.0690422E-06 -8.1461414E-05 3.2594192E-04 -2.5128663E-03 25 -1.1732726E-07 -1.7737086E-06 2.8563146E-05 -1.1447656E-04 8.8507078E-04 6 7 1 1.8651596E-05 5.1933666E-06 2 4.3656262E-05 1.2154988E-05 3 8.7030793E-05 2.4233939E-05 4 1.6277018E-04 4.5317546E-05 5 3.0434841E-04 8.4752755E-05 6 5.7037206E-04 1.5878908E-04 7 1.0897898E-03 3.0351492E-04 8 2.1305408E-03 5.9307071E-04 9 4.1794375E-03 1.1642446E-03 10 7.6614750E-03 2.1322120E-03 11 1.1244817E-02 3.1348474E-03 12 6.0111524E-03 1.6637719E-03 13 -3.0388427E-02 -8.4469697E-03 14 -9.4304846E-02 -2.6393120E-02 15 -3.6247439E-02 -9.9194907E-03 16 2.8064451E-01 7.8391275E-02 17 2.7207659E-01 7.7881674E-02 18 -6.1121715E-01 -1.7779620E-01 19 -6.3261380E-01 -1.8217260E-01 20 1.1322225E+00 3.4777294E-01 21 6.7378559E-01 2.3699621E-01 22 -1.1231841E+00 -5.0790222E-01 23 -4.6911934E-01 -3.8455619E-01 24 2.5433864E-02 6.8405499E-01 25 -9.6620678E-03 5.8254096E-01 Small component for kappa = -1 1 2 3 4 5 1 -7.4212743E-04 -3.1872029E-04 -1.5677564E-04 -8.2625927E-05 -4.2471591E-05 2 -2.4628467E-03 -1.0583866E-03 -5.2053879E-04 -2.7446265E-04 -1.4102174E-04 3 -4.7366369E-03 -2.0366907E-03 -1.0021149E-03 -5.2812073E-04 -2.7149993E-04 4 -8.6929112E-03 -3.7452808E-03 -1.8427008E-03 -9.7186573E-04 -4.9929116E-04 5 -1.4850014E-02 -6.4069468E-03 -3.1547387E-03 -1.6625819E-03 -8.5488821E-04 6 -2.4804709E-02 -1.0751258E-02 -5.2953451E-03 -2.7941308E-03 -1.4353619E-03 7 -4.0048258E-02 -1.7455363E-02 -8.6134011E-03 -4.5411003E-03 -2.3357255E-03 8 -6.2843290E-02 -2.7782396E-02 -1.3738728E-02 -7.2583096E-03 -3.7291945E-03 9 -9.2547335E-02 -4.1935947E-02 -2.0868476E-02 -1.1024137E-02 -5.6749409E-03 10 -1.1801599E-01 -5.6421177E-02 -2.8379355E-02 -1.5067605E-02 -7.7485640E-03 11 -1.1287008E-01 -5.8333660E-02 -2.9934748E-02 -1.5922880E-02 -8.2240726E-03 12 -6.0935287E-02 -2.6650127E-02 -1.2750917E-02 -6.7170515E-03 -3.4130631E-03 13 -1.0841007E-02 3.8535703E-02 3.1076937E-02 1.8725227E-02 9.9186708E-03 14 -1.2782226E-04 6.3020321E-02 6.3208721E-02 4.0168558E-02 2.1926098E-02 15 -2.4489126E-05 2.1969295E-02 1.7963781E-02 1.1883334E-02 6.3080916E-03 16 3.1747915E-06 1.0566132E-03 -4.2346804E-02 -4.9331452E-02 -3.1396343E-02 17 3.4072248E-06 7.2918659E-05 -2.1041192E-02 -2.8735636E-02 -2.0731271E-02 18 -3.1203264E-06 -3.1098343E-05 -9.4156092E-04 2.6285257E-02 2.9521638E-02 19 1.7667682E-06 9.2907778E-06 -1.4822482E-04 1.3379531E-02 1.9977005E-02 20 -8.4045294E-07 -2.7431679E-06 5.1940318E-05 3.0228414E-04 -1.6278995E-02 21 3.5700358E-07 8.2298540E-07 -1.4747341E-05 6.1233958E-05 -5.5525289E-03 22 -1.2983073E-07 -1.7384250E-07 3.7746768E-06 -1.4503594E-05 3.3888737E-05 23 4.5470737E-08 2.7489956E-08 -8.9981887E-07 3.1293924E-06 -2.5494422E-05 24 -1.5923836E-08 -1.1742668E-09 1.8491061E-07 -6.0927177E-07 4.7896673E-06 25 5.9191712E-09 -1.1991627E-09 -4.4313688E-08 1.2851313E-07 -1.0298843E-06 6 7 1 -1.9105960E-05 -5.3203834E-06 2 -6.3424128E-05 -1.7657114E-05 3 -1.2214297E-04 -3.4015045E-05 4 -2.2453638E-04 -6.2504427E-05 5 -3.8463810E-04 -1.0712652E-04 6 -6.4545264E-04 -1.7965862E-04 7 -1.0510422E-03 -2.9275754E-04 8 -1.6769261E-03 -4.6672634E-04 9 -2.5543336E-03 -7.1158621E-04 10 -3.4847486E-03 -9.6971279E-04 11 -3.7061204E-03 -1.0332047E-03 12 -1.5265536E-03 -4.2280683E-04 13 4.4885129E-03 1.2473970E-03 14 1.0032799E-02 2.8078233E-03 15 2.8303815E-03 7.7530789E-04 16 -1.4867569E-02 -4.1526480E-03 17 -1.0362571E-02 -2.9660786E-03 18 1.6473118E-02 4.7916565E-03 19 1.2208402E-02 3.5157288E-03 20 -1.5147371E-02 -4.6524569E-03 21 -6.1375660E-03 -2.1587799E-03 22 6.5288724E-03 2.9521714E-03 23 1.6685331E-03 1.3677285E-03 24 -4.8212024E-05 -1.2969394E-03 25 1.1137808E-05 -6.7177128E-04 Large component for kappa = 1 1 2 3 4 5 1 2.7881969E-04 1.4571059E-04 7.6950033E-05 3.8624908E-05 1.6199998E-05 2 8.1462927E-04 4.2579018E-04 2.2486754E-04 1.1287867E-04 4.7342973E-05 3 1.8404536E-03 9.6236722E-04 5.0830351E-04 2.5514474E-04 1.0701408E-04 4 3.8226458E-03 2.0002978E-03 1.0566884E-03 5.3050774E-04 2.2250394E-04 5 7.7008334E-03 4.0371489E-03 2.1337779E-03 1.0711244E-03 4.4928708E-04 6 1.5501123E-02 8.1567578E-03 4.3148978E-03 2.1675885E-03 9.0916252E-04 7 3.1925734E-02 1.6940626E-02 8.9817842E-03 4.5107900E-03 1.8926045E-03 8 6.7775374E-02 3.6477475E-02 1.9405904E-02 9.7696492E-03 4.0987140E-03 9 1.4277354E-01 7.8820941E-02 4.2221970E-02 2.1244497E-02 8.9212454E-03 10 2.6725456E-01 1.5213525E-01 8.2113571E-02 4.1567108E-02 1.7450016E-02 11 3.6635813E-01 2.0827334E-01 1.1224833E-01 5.6330013E-02 2.3680858E-02 12 2.6884389E-01 4.8146482E-02 1.9784746E-03 -1.8576871E-03 -1.2373268E-03 13 6.5038817E-02 -4.1146683E-01 -3.4936105E-01 -2.0106902E-01 -8.6650063E-02 14 1.2332194E-03 -5.3340886E-01 -4.5021031E-01 -2.4856825E-01 -1.0764668E-01 15 4.1331809E-04 -1.5458013E-01 3.1990123E-01 2.8780364E-01 1.3952344E-01 16 -2.5546143E-04 -5.4021471E-03 7.3796001E-01 7.1742898E-01 3.4967473E-01 17 8.7165194E-05 -5.5476707E-04 1.9418960E-01 -2.6244242E-01 -2.0652761E-01 18 -2.9545850E-05 2.5123783E-04 4.7419858E-03 -8.4313340E-01 -6.3333175E-01 19 1.4959570E-05 -3.5635420E-05 1.3532059E-04 -1.9511248E-01 1.8713033E-01 20 -5.0202783E-06 1.2816819E-05 3.2531826E-05 -7.8631581E-04 8.0776375E-01 21 1.2969788E-06 -3.0405115E-06 -2.0714599E-05 -8.4992162E-04 2.3976269E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.1180967E-04 -5.8479633E-05 -3.0891222E-05 -1.5501870E-05 -6.5023125E-06 2 -3.5489952E-04 -1.8574762E-04 -9.8123462E-05 -4.9278303E-05 -2.0666781E-05 3 -8.2689176E-04 -4.3364151E-04 -2.2922645E-04 -1.1503014E-04 -4.8253897E-05 4 -1.7607865E-03 -9.2540530E-04 -4.8934300E-04 -2.4588663E-04 -1.0312281E-04 5 -3.6143261E-03 -1.9083544E-03 -1.0105338E-03 -5.0718323E-04 -2.1279580E-04 6 -7.2953092E-03 -3.8721374E-03 -2.0524598E-03 -1.0323464E-03 -4.3299422E-04 7 -1.4414327E-02 -7.7245340E-03 -4.1057876E-03 -2.0620307E-03 -8.6542820E-04 8 -2.7188191E-02 -1.4757578E-02 -7.8660349E-03 -3.9641959E-03 -1.6631397E-03 9 -4.6482450E-02 -2.5856155E-02 -1.3875598E-02 -6.9823155E-03 -2.9326707E-03 10 -6.5588082E-02 -3.7642833E-02 -2.0353705E-02 -1.0311183E-02 -4.3289018E-03 11 -6.4663159E-02 -3.7287996E-02 -2.0172990E-02 -1.0131613E-02 -4.2605673E-03 12 -3.2712592E-02 -5.9802243E-03 -2.9325587E-04 1.9509900E-04 1.3843963E-04 13 -4.3105123E-03 3.7309637E-02 3.1479201E-02 1.8096736E-02 7.7966871E-03 14 8.8009221E-04 3.4395901E-02 2.9004026E-02 1.6021936E-02 6.9391899E-03 15 5.8466302E-04 7.0639689E-03 -1.4438998E-02 -1.3001091E-02 -6.3039410E-03 16 3.4669740E-04 1.6805263E-04 -2.3744414E-02 -2.3094841E-02 -1.1257832E-02 17 2.2046068E-04 6.9605479E-06 -4.3896190E-03 5.9758145E-03 4.6981451E-03 18 1.2315102E-04 -6.5595905E-06 -5.2425747E-05 1.3329280E-02 1.0009803E-02 19 8.9828394E-05 -1.8431715E-06 1.4704657E-05 2.0722033E-03 -1.9828897E-03 20 3.5007304E-05 -8.5310132E-07 6.1692153E-06 5.9545906E-06 -5.4998130E-03 21 3.7830146E-05 -8.8232889E-07 6.9229054E-06 4.1450797E-06 -9.9247633E-04 Large component for kappa = -2 1 2 3 4 5 1 6.8465286E-07 3.7804773E-07 2.0307586E-07 1.0061983E-07 3.8797850E-08 2 3.6226809E-06 2.0007866E-06 1.0717107E-06 5.3635173E-07 2.0677869E-07 3 1.7596464E-05 9.7417706E-06 5.2336463E-06 2.5985039E-06 1.0019644E-06 4 7.9317155E-05 4.3998460E-05 2.3604289E-05 1.1799312E-05 4.5493888E-06 5 3.4424305E-04 1.9173848E-04 1.0314098E-04 5.1279645E-05 1.9774651E-05 6 1.4526917E-03 8.1256689E-04 4.3694661E-04 2.1839808E-04 8.4218401E-05 7 5.8597643E-03 3.3009035E-03 1.7805669E-03 8.8640266E-04 3.4187645E-04 8 2.1817322E-02 1.2421947E-02 6.7113163E-03 3.3576877E-03 1.2951641E-03 9 7.1075982E-02 4.1346814E-02 2.2492867E-02 1.1223574E-02 4.3310786E-03 10 1.8783489E-01 1.1325669E-01 6.2135215E-02 3.1231126E-02 1.2058392E-02 11 3.5216208E-01 2.2316668E-01 1.2439244E-01 6.2371306E-02 2.4104483E-02 12 3.7092262E-01 2.0530773E-01 1.0744728E-01 5.3792288E-02 2.0700898E-02 13 1.5018893E-01 -2.1273215E-01 -1.9688391E-01 -1.1401201E-01 -4.5279156E-02 14 7.8923525E-03 -6.0748369E-01 -5.5650045E-01 -3.1373938E-01 -1.2480407E-01 15 2.3886765E-03 -3.0198521E-01 -2.4353546E-02 2.6537559E-02 1.5433383E-02 16 -1.6104673E-03 -2.3574612E-02 7.6893410E-01 7.2789853E-01 3.2270744E-01 17 8.7484136E-04 -1.7601158E-03 3.8469388E-01 1.6799247E-01 5.0359876E-02 18 -4.2869762E-04 1.0230606E-03 1.8550876E-02 -8.7337493E-01 -5.7061278E-01 19 1.9212930E-04 -3.5125972E-04 2.9118927E-03 -3.8940326E-01 -1.6235645E-01 20 -7.0771491E-05 1.3786992E-04 -1.0169825E-03 -9.9905053E-03 7.0826206E-01 21 1.8741056E-05 -3.6704633E-05 2.7124817E-04 -2.1240279E-03 5.0571721E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.1510640E-06 -6.3601595E-07 -3.4351881E-07 -1.6712406E-07 -6.4461068E-08 2 -6.4395520E-06 -3.5464950E-06 -1.8917986E-06 -9.5766130E-07 -3.6912061E-07 3 -2.9008591E-05 -1.6015597E-05 -8.6165328E-06 -4.2458642E-06 -1.6372989E-06 4 -1.1752507E-04 -6.4809136E-05 -3.4671332E-05 -1.7400358E-05 -6.7078531E-06 5 -4.3311322E-04 -2.3929182E-04 -1.2854822E-04 -6.3716797E-05 -2.4568572E-05 6 -1.4626118E-03 -8.0899035E-04 -4.3360314E-04 -2.1685267E-04 -8.3605940E-05 7 -4.4587503E-03 -2.4782567E-03 -1.3325602E-03 -6.6229435E-04 -2.5538992E-04 8 -1.2012146E-02 -6.7388797E-03 -3.6268952E-03 -1.8134139E-03 -6.9932649E-04 9 -2.7595797E-02 -1.5815076E-02 -8.5721556E-03 -4.2722720E-03 -1.6482659E-03 10 -5.0849121E-02 -3.0237719E-02 -1.6533027E-02 -8.3035466E-03 -3.2053643E-03 11 -6.6417952E-02 -4.1597486E-02 -2.3127531E-02 -1.1588091E-02 -4.4777603E-03 12 -4.8957105E-02 -2.6967209E-02 -1.4134468E-02 -7.0799314E-03 -2.7250267E-03 13 -1.3856868E-02 1.9050379E-02 1.7600587E-02 1.0189035E-02 4.0460324E-03 14 -5.1908766E-04 3.9097032E-02 3.5723602E-02 2.0130373E-02 8.0069567E-03 15 -1.0938032E-04 1.3809107E-02 1.1692540E-03 -1.1592489E-03 -6.8143043E-04 16 5.1947565E-05 7.6292927E-04 -2.4786855E-02 -2.3446296E-02 -1.0393270E-02 17 -1.9793810E-05 4.0413247E-05 -8.7711068E-03 -3.8354153E-03 -1.1523620E-03 18 6.6512019E-06 -1.6301776E-05 -2.9323140E-04 1.3802886E-02 9.0163805E-03 19 -1.9652384E-06 3.7719841E-06 -3.1031638E-05 4.1323899E-03 1.7230063E-03 20 4.4839272E-07 -9.5286444E-07 6.9709769E-06 6.8051811E-05 -4.8230103E-03 21 -6.6843648E-08 1.5544395E-07 -1.1356360E-06 8.8000171E-06 -2.0953608E-03 Large component for kappa = 2 1 2 3 4 1 6.2697820E-04 3.6202548E-04 1.7025009E-04 3.8626960E-05 2 1.1592668E-03 6.7080219E-04 3.1188075E-04 7.1100360E-05 3 5.4518082E-03 3.1718052E-03 1.4976653E-03 3.3960700E-04 4 1.9649241E-02 1.1504245E-02 5.3824498E-03 1.2259751E-03 5 6.9173025E-02 4.1091266E-02 1.9471310E-02 4.4219719E-03 6 1.8913631E-01 1.1407311E-01 5.3785999E-02 1.2262651E-02 7 3.5678482E-01 2.1230480E-01 1.0090592E-01 2.2898856E-02 8 3.7878861E-01 1.6591155E-01 6.7074175E-02 1.5008320E-02 9 1.7197989E-01 -2.1615511E-01 -1.4934327E-01 -3.6370560E-02 10 2.1303898E-02 -5.4575888E-01 -3.5785292E-01 -8.4642417E-02 11 8.4737772E-04 -3.3153352E-01 -3.4402061E-02 -3.3399105E-04 12 -2.8374095E-04 -4.8165297E-02 5.6789835E-01 1.7422588E-01 13 8.5246559E-05 6.4750920E-04 4.8297619E-01 1.0856974E-01 14 -5.1596195E-05 -4.5626897E-04 9.2180473E-02 -1.8743936E-01 15 1.5669692E-05 1.4285910E-04 -1.3661664E-03 -5.0958142E-01 16 -4.1107518E-06 -3.5391980E-05 9.2187911E-04 -5.4091650E-01 Small component for kappa = 2 1 2 3 4 1 -2.2488373E-04 -1.3030622E-04 -6.1780450E-05 -1.3978728E-05 2 -5.4971091E-04 -3.1826229E-04 -1.4723043E-04 -3.3634394E-05 3 -1.9222065E-03 -1.1202637E-03 -5.3060985E-04 -1.2020080E-04 4 -5.7989005E-03 -3.3968867E-03 -1.5880473E-03 -3.6185135E-04 5 -1.5033496E-02 -8.9347767E-03 -4.2358273E-03 -9.6184148E-04 6 -2.9803027E-02 -1.7988444E-02 -8.4818427E-03 -1.9339485E-03 7 -4.0150658E-02 -2.3931837E-02 -1.1380377E-02 -2.5826725E-03 8 -3.0540949E-02 -1.3447419E-02 -5.4504109E-03 -1.2201977E-03 9 -9.8322199E-03 1.2470668E-02 8.6101610E-03 2.0968524E-03 10 -8.2149513E-04 2.2471157E-02 1.4735423E-02 3.4854346E-03 11 9.5206505E-06 9.7565292E-03 1.0220250E-03 1.2637097E-05 12 1.6993494E-05 9.7628291E-04 -1.1603234E-02 -3.5596791E-03 13 5.1385145E-06 -1.1785799E-05 -6.7164494E-03 -1.5101098E-03 14 2.2308367E-06 2.5719497E-06 -8.1757378E-04 1.6640890E-03 15 6.8686605E-07 -1.1049940E-06 7.7744945E-06 2.7683810E-03 16 1.9159563E-07 -4.1721306E-08 -2.5706577E-06 1.5665412E-03 Large component for kappa = -3 1 2 3 4 1 1.2535719E-04 7.2834783E-05 3.4420550E-05 7.4627570E-06 2 5.0927179E-04 2.9624447E-04 1.3574827E-04 2.9779491E-05 3 2.8525594E-03 1.6668088E-03 7.8475904E-04 1.7050954E-04 4 1.3760907E-02 8.0892018E-03 3.7544704E-03 8.2077051E-04 5 5.5879318E-02 3.3299929E-02 1.5674560E-02 3.4149413E-03 6 1.6908396E-01 1.0260543E-01 4.8080108E-02 1.0516209E-02 7 3.4351626E-01 2.0746178E-01 9.8162473E-02 2.1390121E-02 8 3.9441548E-01 1.9060623E-01 8.0671711E-02 1.7443202E-02 9 1.9560233E-01 -1.6906594E-01 -1.2122314E-01 -2.8417718E-02 10 2.7803169E-02 -5.4013998E-01 -3.5344096E-01 -8.0284047E-02 11 9.5497860E-04 -3.6824087E-01 -9.0695340E-02 -1.4929029E-02 12 -2.0950814E-04 -6.0721495E-02 5.3213692E-01 1.5486864E-01 13 5.0199323E-05 5.0808342E-04 5.2234809E-01 1.2423015E-01 14 -4.2841377E-05 -6.1862235E-04 1.1444957E-01 -1.4496286E-01 15 1.2061156E-05 1.8955067E-04 -9.7820845E-04 -4.9571987E-01 16 -3.2448673E-06 -4.6938748E-05 1.1662340E-03 -5.8290811E-01 Small component for kappa = -3 1 2 3 4 1 -1.0298654E-04 -5.9660264E-05 -2.8342575E-05 -6.1306442E-06 2 -3.3239147E-04 -1.9263049E-04 -8.7901142E-05 -1.9304487E-05 3 -1.3199343E-03 -7.6844900E-04 -3.6193443E-04 -7.8591436E-05 4 -4.5341614E-03 -2.6557767E-03 -1.2310480E-03 -2.6912768E-04 5 -1.2866414E-02 -7.6422536E-03 -3.5950283E-03 -7.8308724E-04 6 -2.7336108E-02 -1.6540845E-02 -7.7452764E-03 -1.6939314E-03 7 -3.9234018E-02 -2.3645268E-02 -1.1183388E-02 -2.4367311E-03 8 -3.2120081E-02 -1.5520739E-02 -6.5735388E-03 -1.4215416E-03 9 -1.1375391E-02 9.7542262E-03 6.9941332E-03 1.6396394E-03 10 -1.1510466E-03 2.2269409E-02 1.4565252E-02 3.3082974E-03 11 -2.8135878E-05 1.0853679E-02 2.6773913E-03 4.4137991E-04 12 4.2594375E-06 1.2421261E-03 -1.0876048E-02 -3.1649934E-03 13 -6.8562940E-07 -6.9852783E-06 -7.2668880E-03 -1.7282036E-03 14 3.7513442E-07 5.4618139E-06 -1.0163053E-03 1.2870207E-03 15 -6.3514283E-08 -1.0184459E-06 5.3150522E-06 2.6931258E-03 16 8.8629135E-09 1.3300483E-07 -3.3776946E-06 1.6881804E-03 Large component for kappa = 3 1 2 1 9.6756067E-04 3.6051215E-04 2 3.8109827E-03 1.4236139E-03 3 2.0849226E-02 7.8097188E-03 4 7.4898782E-02 2.8163730E-02 5 2.0073951E-01 7.5361411E-02 6 3.5968471E-01 1.2722947E-01 7 3.8063906E-01 9.9870042E-02 8 1.9634834E-01 -1.0813973E-01 9 3.5578574E-02 -3.7000866E-01 10 1.1488888E-03 -4.3767194E-01 11 4.1662781E-04 -2.8038910E-01 12 3.5586956E-05 -8.4873990E-02 Small component for kappa = 3 1 2 1 -2.8230295E-04 -1.0522172E-04 2 -8.8469551E-04 -3.3043287E-04 3 -3.4654687E-03 -1.2982843E-03 4 -8.9224362E-03 -3.3551146E-03 5 -1.7119280E-02 -6.4283235E-03 6 -2.1871600E-02 -7.7394817E-03 7 -1.6419805E-02 -4.3119258E-03 8 -5.9891071E-03 3.2977970E-03 9 -7.5023390E-04 7.8408067E-03 10 -1.5443224E-05 6.2282929E-03 11 -3.4751373E-06 2.5613391E-03 12 -1.6302688E-07 4.7170127E-04 Large component for kappa = -4 1 2 1 6.6830924E-04 2.4534652E-04 2 3.1916638E-03 1.1715207E-03 3 1.8470483E-02 6.8125997E-03 4 7.0197072E-02 2.5957949E-02 5 1.9324211E-01 7.1516638E-02 6 3.5463748E-01 1.2411675E-01 7 3.8613647E-01 1.0329955E-01 8 2.0536547E-01 -9.4284608E-02 9 3.9029903E-02 -3.5770873E-01 10 1.3330290E-03 -4.3787618E-01 11 4.5663380E-04 -2.9519306E-01 12 4.7789384E-05 -1.0143964E-01 Small component for kappa = -4 1 2 1 -2.3112037E-04 -8.4808540E-05 2 -7.8036595E-04 -2.8624934E-04 3 -3.1694879E-03 -1.1684531E-03 4 -8.4638156E-03 -3.1283754E-03 5 -1.6591217E-02 -6.1380911E-03 6 -2.1635674E-02 -7.5703135E-03 7 -1.6693431E-02 -4.4663928E-03 8 -6.2771378E-03 2.8772673E-03 9 -8.2774306E-04 7.5827458E-03 10 -1.9053585E-05 6.2326126E-03 11 -4.1449371E-06 2.6969349E-03 12 -2.7385717E-07 5.6388063E-04 Fm. Basis set ATOMIC WEIGHT = 257.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.486396240362D+04 Family set (25,21,16:9,12:10) -3.486393233886E+04 30.1 mH s 5.402018391E+07 1.412058782E+07 4.646502620E+06 1.660292565E+06 6.325427633E+05 2.500633667E+05 1.018183778E+05 4.211689442E+04 1.754158434E+04 7.371186897E+03 3.156604266E+03 1.387141312E+03 6.246272804E+02 2.931798921E+02 1.427470128E+02 7.159274682E+01 3.623675493E+01 1.832676344E+01 9.342727789E+00 4.507450642E+00 2.076683157E+00 8.290304706E-01 3.044071820E-01 8.511846489E-02 3.152370210E-02 p 2.985538994E+07 6.687912227E+06 1.744474569E+06 5.038260084E+05 1.575639082E+05 5.274982002E+04 1.882866055E+04 7.167920576E+03 2.909206658E+03 1.252643703E+03 5.669588912E+02 2.672361633E+02 1.283733264E+02 6.414250596E+01 3.215786541E+01 1.610760782E+01 8.046437489E+00 3.878807405E+00 1.747815577E+00 7.190968927E-01 2.654948058E-01 d 1.754158434E+04 7.371186897E+03 3.156604266E+03 1.387141312E+03 6.246272804E+02 2.931798921E+02 1.427470128E+02 7.159274682E+01 3.623675493E+01 1.832676344E+01 9.342727789E+00 4.507450642E+00 2.076683157E+00 8.290304706E-01 3.044071820E-01 8.511846489E-02 f 1.252643703E+03 5.669588912E+02 2.672361633E+02 1.283733264E+02 6.414250596E+01 3.215786541E+01 1.610760782E+01 8.046437489E+00 3.878807405E+00 1.747815577E+00 7.190968927E-01 2.654948058E-01 Large component for kappa = -1 1 2 3 4 5 1 7.6869290E-04 3.3321651E-04 1.6416508E-04 8.6715571E-05 4.4757681E-05 2 1.7800123E-03 7.7588171E-04 3.8259874E-04 2.0216826E-04 1.0434144E-04 3 3.4991796E-03 1.5348300E-03 7.5775442E-04 4.0044918E-04 2.0673653E-04 4 6.4187146E-03 2.8444246E-03 1.4065955E-03 7.4386324E-04 3.8395693E-04 5 1.1732141E-02 5.2647877E-03 2.6096821E-03 1.3803706E-03 7.1293334E-04 6 2.1370605E-02 9.7640123E-03 4.8532688E-03 2.5703932E-03 1.3270061E-03 7 3.9489366E-02 1.8432438E-02 9.1992653E-03 4.8732971E-03 2.5187713E-03 8 7.4112680E-02 3.5615627E-02 1.7855475E-02 9.4798951E-03 4.8958140E-03 9 1.3774414E-01 6.8734691E-02 3.4724141E-02 1.8446428E-02 9.5460168E-03 10 2.3280782E-01 1.2330826E-01 6.2964992E-02 3.3609817E-02 1.7370540E-02 11 3.0627820E-01 1.7428811E-01 9.0436103E-02 4.8306190E-02 2.5086482E-02 12 2.3179813E-01 1.0120795E-01 4.5946508E-02 2.3858286E-02 1.2032968E-02 13 5.7668681E-02 -2.6959146E-01 -2.2272982E-01 -1.3520849E-01 -7.1964032E-02 14 9.3273620E-04 -5.7922160E-01 -5.9680359E-01 -3.8233782E-01 -2.1039112E-01 15 2.0789295E-04 -2.7125105E-01 -1.9734715E-01 -1.2516299E-01 -6.4015911E-02 16 -1.7075229E-05 -1.6930891E-02 8.1529251E-01 9.6905102E-01 6.2108537E-01 17 -8.3230423E-05 -1.5330549E-03 5.2256460E-01 6.9577860E-01 5.1025400E-01 18 8.4620467E-05 8.8967975E-04 2.8233869E-02 -1.0213507E+00 -1.1846049E+00 19 -5.3594464E-05 -3.3531412E-04 7.2467772E-03 -6.4423467E-01 -9.3805364E-01 20 2.8266302E-05 1.3396148E-04 -3.5688148E-03 -1.6650678E-02 1.2678488E+00 21 -1.3067103E-05 -6.1492579E-05 1.4099051E-03 -6.1424376E-03 5.4935898E-01 22 4.9944450E-06 2.2236930E-05 -5.3391971E-04 2.1664921E-03 -6.9260645E-03 23 -1.8218578E-06 -7.5977598E-06 2.0079635E-04 -7.5622631E-04 6.1433133E-03 24 6.6827201E-07 2.7985283E-06 -7.2822375E-05 2.8161972E-04 -2.1773560E-03 25 -2.3814267E-07 -9.9517558E-07 2.5958606E-05 -1.0048344E-04 7.7708755E-04 6 7 1 2.0153396E-05 5.5717724E-06 2 4.6982309E-05 1.2987868E-05 3 9.3093931E-05 2.5739185E-05 4 1.7289195E-04 4.7791269E-05 5 3.2106771E-04 8.8780951E-05 6 5.9757455E-04 1.6516317E-04 7 1.1345162E-03 3.1377532E-04 8 2.2049084E-03 6.0929712E-04 9 4.3010496E-03 1.1899257E-03 10 7.8249411E-03 2.1614164E-03 11 1.1312118E-02 3.1335597E-03 12 5.3896368E-03 1.4733543E-03 13 -3.2676541E-02 -9.0018741E-03 14 -9.6293015E-02 -2.6810612E-02 15 -2.8773165E-02 -7.6348533E-03 16 2.9590029E-01 8.1782442E-02 17 2.5445002E-01 7.3114359E-02 18 -6.6288970E-01 -1.9292188E-01 19 -5.7949851E-01 -1.6283180E-01 20 1.2118446E+00 3.6644406E-01 21 5.5330864E-01 2.0185231E-01 22 -1.1557037E+00 -5.4120553E-01 23 -3.9912789E-01 -3.2566373E-01 24 2.6118723E-02 7.6102744E-01 25 -9.4336795E-03 4.9524271E-01 Small component for kappa = -1 1 2 3 4 5 1 -7.8431501E-04 -3.3877025E-04 -1.6681274E-04 -8.8085278E-05 -4.5472074E-05 2 -2.5957641E-03 -1.1218651E-03 -5.5232577E-04 -2.9178878E-04 -1.5054846E-04 3 -4.9633293E-03 -2.1464774E-03 -1.0572546E-03 -5.5825056E-04 -2.8823123E-04 4 -9.0588186E-03 -3.9252975E-03 -1.9332520E-03 -1.0216195E-03 -5.2700947E-04 5 -1.5383847E-02 -6.6757722E-03 -3.2906604E-03 -1.7375307E-03 -8.9734298E-04 6 -2.5571213E-02 -1.1146799E-02 -5.4957713E-03 -2.9056041E-03 -1.4986817E-03 7 -4.1104001E-02 -1.8018035E-02 -8.9007496E-03 -4.7015312E-03 -2.4289717E-03 8 -6.4277389E-02 -2.8570918E-02 -1.4142773E-02 -7.4865522E-03 -3.8618831E-03 9 -9.4331153E-02 -4.2961814E-02 -2.1401513E-02 -1.1327090E-02 -5.8571290E-03 10 -1.1972125E-01 -5.7450325E-02 -2.8920467E-02 -1.5385190E-02 -7.9425842E-03 11 -1.1353673E-01 -5.8639651E-02 -3.0095698E-02 -1.6033326E-02 -8.3210784E-03 12 -6.0286081E-02 -2.5146497E-02 -1.1765747E-02 -6.1728372E-03 -3.1298824E-03 13 -1.0353593E-02 4.1123601E-02 3.3268568E-02 2.0110250E-02 1.0687349E-02 14 -1.2016234E-04 6.3217952E-02 6.4006859E-02 4.0869919E-02 2.2469784E-02 15 -1.2372242E-05 2.0904695E-02 1.5331735E-02 9.8413844E-03 5.0725814E-03 16 -4.0176094E-06 9.3034382E-04 -4.3581095E-02 -5.1562840E-02 -3.3011604E-02 17 7.2358233E-06 5.7162107E-05 -1.9992679E-02 -2.6565378E-02 -1.9482686E-02 18 -5.0538386E-06 -2.2797642E-05 -7.6339854E-04 2.7626231E-02 3.1999078E-02 19 2.6355371E-06 5.5394596E-06 -1.4359269E-04 1.2463030E-02 1.8135952E-02 20 -1.1563224E-06 -1.2784892E-06 4.9499600E-05 2.2417097E-04 -1.7011037E-02 21 4.5025756E-07 3.2310721E-07 -1.3485369E-05 5.5848082E-05 -5.0054798E-03 22 -1.5146823E-07 -3.5794270E-08 3.3010566E-06 -1.2414833E-05 4.0028698E-05 23 5.0989229E-08 -8.1279470E-09 -7.8115068E-07 2.6137506E-06 -2.1484386E-05 24 -1.7551987E-08 7.7787502E-09 1.6330282E-07 -5.0976253E-07 4.0362379E-06 25 6.5146267E-09 -3.8878176E-09 -4.0137018E-08 1.0892496E-07 -8.7994962E-07 6 7 1 -2.0475654E-05 -5.6617434E-06 2 -6.7783582E-05 -1.8735245E-05 3 -1.2979205E-04 -3.5892868E-05 4 -2.3727527E-04 -6.5571889E-05 5 -4.0410007E-04 -1.1176855E-04 6 -6.7473791E-04 -1.8643666E-04 7 -1.0939253E-03 -3.0261372E-04 8 -1.7387704E-03 -4.8037106E-04 9 -2.6384087E-03 -7.3002513E-04 10 -3.5769105E-03 -9.8786820E-04 11 -3.7515324E-03 -1.0392383E-03 12 -1.4037845E-03 -3.8430147E-04 13 4.8510086E-03 1.3359805E-03 14 1.0281722E-02 2.8626740E-03 15 2.2850668E-03 6.0792573E-04 16 -1.5723379E-02 -4.3454013E-03 17 -9.7150230E-03 -2.7911867E-03 18 1.7900236E-02 5.2093543E-03 19 1.1204676E-02 3.1485894E-03 20 -1.6254749E-02 -4.9149858E-03 21 -5.0405419E-03 -1.8387905E-03 22 6.6503171E-03 3.1140960E-03 23 1.3917186E-03 1.1355296E-03 24 -4.8149064E-05 -1.4031597E-03 25 1.0581480E-05 -5.5569319E-04 Large component for kappa = 1 1 2 3 4 5 1 2.9228828E-04 1.5291024E-04 8.0928892E-05 4.0817800E-05 1.7136354E-05 2 8.5408695E-04 4.4688464E-04 2.3652438E-04 1.1930199E-04 5.0085609E-05 3 1.9207888E-03 1.0054329E-03 5.3221223E-04 2.6843341E-04 1.1269692E-04 4 3.9680088E-03 2.0785407E-03 1.1004237E-03 5.5512408E-04 2.3305486E-04 5 7.9468154E-03 4.1703323E-03 2.2089756E-03 1.1142231E-03 4.6781759E-04 6 1.5891919E-02 8.3704026E-03 4.4375176E-03 2.2398827E-03 9.4040205E-04 7 3.2487898E-02 1.7252955E-02 9.1669263E-03 4.6260433E-03 1.9428299E-03 8 6.8426727E-02 3.6851855E-02 1.9646303E-02 9.9377930E-03 4.1733612E-03 9 1.4317539E-01 7.9060468E-02 4.2435384E-02 2.1455408E-02 9.0183985E-03 10 2.6694207E-01 1.5188085E-01 8.2124518E-02 4.1766602E-02 1.7551159E-02 11 3.6570067E-01 2.0738327E-01 1.1189528E-01 5.6416306E-02 2.3737463E-02 12 2.6893752E-01 4.7544074E-02 1.4468039E-03 -2.2264613E-03 -1.4021192E-03 13 6.5298338E-02 -4.1123873E-01 -3.5010030E-01 -2.0255451E-01 -8.7419005E-02 14 1.2783659E-03 -5.3318145E-01 -4.5017388E-01 -2.4990676E-01 -1.0833697E-01 15 4.0048001E-04 -1.5420054E-01 3.2315643E-01 2.9353509E-01 1.4263180E-01 16 -2.4632550E-04 -5.3402034E-03 7.3806657E-01 7.2242440E-01 3.5317242E-01 17 8.2234843E-05 -5.2646986E-04 1.9128799E-01 -2.7716400E-01 -2.1826318E-01 18 -2.6965083E-05 2.3740076E-04 4.7297495E-03 -8.4053443E-01 -6.3129680E-01 19 1.3711407E-05 -2.9044764E-05 5.8059119E-05 -1.8958641E-01 2.0040189E-01 20 -4.5503945E-06 1.0294174E-05 6.5306977E-05 -8.3992079E-04 8.0456829E-01 21 1.1709047E-06 -2.3423656E-06 -2.9107261E-05 -7.8625851E-04 2.3480981E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.1803728E-04 -6.1801691E-05 -3.2717496E-05 -1.6497644E-05 -6.9266834E-06 2 -3.7460695E-04 -1.9627130E-04 -1.0391004E-04 -5.2434868E-05 -2.2012097E-05 3 -8.6889804E-04 -4.5614752E-04 -2.4165091E-04 -1.2185243E-04 -5.1165042E-05 4 -1.8389631E-03 -9.6752559E-04 -5.1273908E-04 -2.5887664E-04 -1.0867737E-04 5 -3.7490606E-03 -1.9815441E-03 -1.0515876E-03 -5.3035315E-04 -2.2273098E-04 6 -7.5140909E-03 -3.9925451E-03 -2.1209421E-03 -1.0718953E-03 -4.5002655E-04 7 -1.4751178E-02 -7.9130958E-03 -4.2152398E-03 -2.1273228E-03 -8.9368943E-04 8 -2.7680373E-02 -1.5039023E-02 -8.0335112E-03 -4.0679382E-03 -1.7083631E-03 9 -4.7158888E-02 -2.6246362E-02 -1.4114411E-02 -7.1371240E-03 -3.0005600E-03 10 -6.6433339E-02 -3.8120874E-02 -2.0651064E-02 -1.0510875E-02 -4.4171512E-03 11 -6.5519183E-02 -3.7704440E-02 -2.0424183E-02 -1.0306358E-02 -4.3378159E-03 12 -3.3202103E-02 -5.9942026E-03 -2.3142138E-04 2.4381006E-04 1.6095029E-04 13 -4.3632783E-03 3.7886707E-02 3.2046681E-02 1.8519297E-02 7.9904474E-03 14 9.1642918E-04 3.4921631E-02 2.9458151E-02 1.6362236E-02 7.0938791E-03 15 6.0906751E-04 7.1550453E-03 -1.4809164E-02 -1.3462973E-02 -6.5430005E-03 16 3.6000358E-04 1.6767396E-04 -2.4119841E-02 -2.3620378E-02 -1.1548865E-02 17 2.2930211E-04 5.7216517E-06 -4.3924981E-03 6.4126616E-03 5.0451331E-03 18 1.2824094E-04 -6.8159000E-06 -5.2484116E-05 1.3510820E-02 1.0144776E-02 19 9.3612692E-05 -2.2274533E-06 1.6238881E-05 2.0470186E-03 -2.1589389E-03 20 3.6649440E-05 -9.6118990E-07 6.2557481E-06 6.4175599E-06 -5.5655527E-03 21 3.9301347E-05 -1.0144087E-06 7.2444455E-06 3.9242952E-06 -9.8614832E-04 Large component for kappa = -2 1 2 3 4 5 1 7.0755355E-07 3.9165336E-07 2.1100609E-07 1.0501759E-07 4.0324438E-08 2 3.6968574E-06 2.0470652E-06 1.0996629E-06 5.5283149E-07 2.1229191E-07 3 1.7782400E-05 9.8690997E-06 5.3176430E-06 2.6520809E-06 1.0183978E-06 4 7.9431673E-05 4.4175316E-05 2.3767920E-05 1.1934671E-05 4.5832834E-06 5 3.4199479E-04 1.9096217E-04 1.0302531E-04 5.1453254E-05 1.9760088E-05 6 1.4336252E-03 8.0398009E-04 4.3359192E-04 2.1769905E-04 8.3613929E-05 7 5.7584248E-03 3.2519922E-03 1.7593556E-03 8.7980510E-04 3.3794278E-04 8 2.1414589E-02 1.2222751E-02 6.6228940E-03 3.3283934E-03 1.2787358E-03 9 6.9882720E-02 4.0737312E-02 2.2224649E-02 1.1139892E-02 4.2811950E-03 10 1.8548317E-01 1.1201977E-01 6.1624113E-02 3.1112771E-02 1.1964810E-02 11 3.5029341E-01 2.2221809E-01 1.2419115E-01 6.2553314E-02 2.4075079E-02 12 3.7299609E-01 2.0803109E-01 1.0945353E-01 5.5061114E-02 2.1112482E-02 13 1.5339463E-01 -2.0657533E-01 -1.9301556E-01 -1.1250640E-01 -4.4539169E-02 14 8.4214187E-03 -6.0782201E-01 -5.5860565E-01 -3.1669497E-01 -1.2547741E-01 15 2.4195460E-03 -3.0619243E-01 -3.1646930E-02 2.2223556E-02 1.3603513E-02 16 -1.6380945E-03 -2.4142502E-02 7.7052436E-01 7.3544307E-01 3.2536628E-01 17 8.9418144E-04 -1.8013431E-03 3.8687590E-01 1.6763817E-01 4.8724275E-02 18 -4.3840854E-04 1.0526323E-03 1.8666402E-02 -8.7627096E-01 -5.6977440E-01 19 1.9571852E-04 -3.6249958E-04 2.9422177E-03 -3.8761892E-01 -1.5892291E-01 20 -7.1908937E-05 1.4191544E-04 -1.0136091E-03 -1.0032523E-02 7.0336330E-01 21 1.9018213E-05 -3.7709745E-05 2.7088699E-04 -2.0758905E-03 5.0889749E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.1760262E-06 -6.5123779E-07 -3.5283685E-07 -1.7239308E-07 -6.6186524E-08 2 -6.5289044E-06 -3.6056595E-06 -1.9287085E-06 -9.8087353E-07 -3.7667949E-07 3 -2.9174012E-05 -1.6145286E-05 -8.7124701E-06 -4.3120090E-06 -1.6556428E-06 4 -1.1748514E-04 -6.4958148E-05 -3.4850075E-05 -1.7570162E-05 -6.7470722E-06 5 -4.3121863E-04 -2.3882920E-04 -1.2867937E-04 -6.4065772E-05 -2.4600134E-05 6 -1.4530528E-03 -8.0574991E-04 -4.3310870E-04 -2.1758733E-04 -8.3556905E-05 7 -4.4293800E-03 -2.4677644E-03 -1.3307811E-03 -6.6437657E-04 -2.5513838E-04 8 -1.1956189E-02 -6.7226087E-03 -3.6283916E-03 -1.8223182E-03 -6.9995481E-04 9 -2.7564751E-02 -1.5825741E-02 -8.6017786E-03 -4.3062774E-03 -1.6545662E-03 10 -5.1053044E-02 -3.0399120E-02 -1.6665152E-02 -8.4071323E-03 -3.2323995E-03 11 -6.7179590E-02 -4.2107083E-02 -2.3470970E-02 -1.1813294E-02 -4.5459121E-03 12 -5.0050314E-02 -2.7771426E-02 -1.4632016E-02 -7.3643476E-03 -2.8242118E-03 13 -1.4386206E-02 1.8781536E-02 1.7520005E-02 1.0209248E-02 4.0411939E-03 14 -5.6264580E-04 3.9731410E-02 3.6417620E-02 2.0636260E-02 8.1753995E-03 15 -1.1259434E-04 1.4219572E-02 1.5268768E-03 -9.7563370E-04 -6.0654078E-04 16 5.3718925E-05 7.9363039E-04 -2.5227828E-02 -2.4060481E-02 -1.0643045E-02 17 -2.0585382E-05 4.2062423E-05 -8.9636337E-03 -3.8896344E-03 -1.1333900E-03 18 6.9285149E-06 -1.7069755E-05 -2.9999858E-04 1.4080567E-02 9.1538437E-03 19 -2.0402912E-06 3.9637493E-06 -3.1879867E-05 4.1818640E-03 1.7146223E-03 20 4.6464130E-07 -9.9883032E-07 7.0605114E-06 6.9433955E-05 -4.8661763E-03 21 -6.9283001E-08 1.6269126E-07 -1.1511077E-06 8.7253612E-06 -2.1393829E-03 Large component for kappa = 2 1 2 3 4 1 6.5146828E-04 3.7778677E-04 1.7877177E-04 3.9530403E-05 2 1.2043955E-03 6.9932804E-04 3.2739370E-04 7.2774698E-05 3 5.6534060E-03 3.3041806E-03 1.5697939E-03 3.4689751E-04 4 2.0351550E-02 1.1961566E-02 5.6343273E-03 1.2511972E-03 5 7.1402247E-02 4.2618669E-02 2.0324697E-02 4.4985604E-03 6 1.9377805E-01 1.1731172E-01 5.5683877E-02 1.2377638E-02 7 3.6109529E-01 2.1542723E-01 1.0298415E-01 2.2770371E-02 8 3.7580796E-01 1.5957234E-01 6.3558651E-02 1.3829583E-02 9 1.6514002E-01 -2.3354358E-01 -1.6140960E-01 -3.8331690E-02 10 1.8902724E-02 -5.5018071E-01 -3.6284361E-01 -8.3544366E-02 11 9.0735576E-04 -3.1544513E-01 -6.4482107E-03 7.1020170E-03 12 -3.6185596E-04 -4.2347773E-02 5.8522030E-01 1.7522649E-01 13 1.0957510E-04 4.0842340E-04 4.6442254E-01 9.4504346E-02 14 -6.0057527E-05 -3.3796904E-04 8.0373945E-02 -2.0473043E-01 15 1.8565105E-05 1.0005727E-04 -1.9481884E-03 -5.1301785E-01 16 -4.8410755E-06 -2.4960610E-05 9.0518473E-04 -5.2768431E-01 Small component for kappa = 2 1 2 3 4 1 -2.3419806E-04 -1.3637097E-04 -6.5036893E-05 -1.4337815E-05 2 -5.7238351E-04 -3.3241746E-04 -1.5488107E-04 -3.4506663E-05 3 -1.9991553E-03 -1.1707418E-03 -5.5787557E-04 -1.2314606E-04 4 -6.0252570E-03 -3.5429794E-03 -1.6676383E-03 -3.7048224E-04 5 -1.5564829E-02 -9.2953325E-03 -4.4350159E-03 -9.8148309E-04 6 -3.0623823E-02 -1.8553903E-02 -8.8072496E-03 -1.9579072E-03 7 -4.0751555E-02 -2.4355165E-02 -1.1649236E-02 -2.5758080E-03 8 -3.0379620E-02 -1.2973424E-02 -5.1828383E-03 -1.1284081E-03 9 -9.4495822E-03 1.3498951E-02 9.3231691E-03 2.2140312E-03 10 -7.2335666E-04 2.2693836E-02 1.4968271E-02 3.4465464E-03 11 8.2195573E-06 9.2982185E-03 2.0006990E-04 -2.0649329E-04 12 1.8639495E-05 8.5934530E-04 -1.1987839E-02 -3.5893241E-03 13 4.9423815E-06 -8.5524546E-06 -6.4584322E-03 -1.3145159E-03 14 2.3105552E-06 1.4841849E-06 -7.0553712E-04 1.7993167E-03 15 6.5191277E-07 -8.5427966E-07 1.0723539E-05 2.7323230E-03 16 1.8290648E-07 -6.7466743E-08 -2.4545525E-06 1.4861519E-03 Large component for kappa = -3 1 2 3 4 1 1.2903645E-04 7.5383675E-05 3.5832948E-05 7.5461335E-06 2 5.2491018E-04 3.0628862E-04 1.4129841E-04 3.0125076E-05 3 2.9410922E-03 1.7274284E-03 8.1817347E-04 1.7268968E-04 4 1.4205276E-02 8.3839855E-03 3.9166079E-03 8.3198588E-04 5 5.7578347E-02 3.4487478E-02 1.6335812E-02 3.4576598E-03 6 1.7316678E-01 1.0552603E-01 4.9769138E-02 1.0577719E-02 7 3.4810451E-01 2.1099614E-01 1.0043417E-01 2.1258961E-02 8 3.9262218E-01 1.8617592E-01 7.8323935E-02 1.6430562E-02 9 1.8895054E-01 -1.8540115E-01 -1.3221716E-01 -3.0090856E-02 10 2.5028306E-02 -5.4720892E-01 -3.6071181E-01 -7.9574142E-02 11 1.0132419E-03 -3.5284358E-01 -6.5959583E-02 -8.2599508E-03 12 -3.0639509E-04 -5.3999441E-02 5.5240865E-01 1.5618970E-01 13 8.2270765E-05 2.5292032E-04 5.0624699E-01 1.1219654E-01 14 -5.4600726E-05 -4.6860854E-04 1.0131803E-01 -1.6158570E-01 15 1.6122334E-05 1.3568270E-04 -1.9223018E-03 -5.0107763E-01 16 -4.2635473E-06 -3.3819133E-05 1.1713319E-03 -5.7008326E-01 Small component for kappa = -3 1 2 3 4 1 -1.0612629E-04 -6.1842359E-05 -2.9547328E-05 -6.2070346E-06 2 -3.4363250E-04 -1.9969710E-04 -9.1742363E-05 -1.9582707E-05 3 -1.3655938E-03 -7.9915982E-04 -3.7863655E-04 -7.9866126E-05 4 -4.6967439E-03 -2.7617540E-03 -1.2884747E-03 -2.7371195E-04 5 -1.3299885E-02 -7.9395480E-03 -3.7583139E-03 -7.9533693E-04 6 -2.8081043E-02 -1.7062162E-02 -8.0410086E-03 -1.7088603E-03 7 -3.9876444E-02 -2.4119190E-02 -1.1475984E-02 -2.4289382E-03 8 -3.2065085E-02 -1.5205491E-02 -6.4023894E-03 -1.3432821E-03 9 -1.1008686E-02 1.0718571E-02 7.6431658E-03 1.7394984E-03 10 -1.0382764E-03 2.2602069E-02 1.4891970E-02 3.2850260E-03 11 -2.9840021E-05 1.0417975E-02 1.9526818E-03 2.4547837E-04 12 6.2284138E-06 1.1074163E-03 -1.1319444E-02 -3.2001979E-03 13 -1.1191976E-06 -3.4218590E-06 -7.0431088E-03 -1.5608591E-03 14 4.6990250E-07 4.0837730E-06 -8.9065146E-04 1.4201745E-03 15 -8.2166205E-08 -7.1009348E-07 1.0241325E-05 2.6687793E-03 16 1.1041982E-08 9.2041130E-08 -3.2995151E-06 1.6055891E-03 Large component for kappa = 3 1 2 1 9.5603689E-04 3.6226602E-04 2 3.7800791E-03 1.4371012E-03 3 2.0713107E-02 7.8920138E-03 4 7.4747709E-02 2.8603429E-02 5 2.0113707E-01 7.6815235E-02 6 3.6096036E-01 1.2987568E-01 7 3.8099657E-01 1.0068549E-01 8 1.9425155E-01 -1.1399890E-01 9 3.4476476E-02 -3.7682249E-01 10 1.1711905E-03 -4.3614161E-01 11 4.2230517E-04 -2.7327270E-01 12 4.3542485E-05 -7.9477246E-02 Small component for kappa = 3 1 2 1 -2.8197414E-04 -1.0687581E-04 2 -8.8989522E-04 -3.3827732E-04 3 -3.4941502E-03 -1.3315093E-03 4 -9.0416468E-03 -3.4600188E-03 5 -1.7416275E-02 -6.6528815E-03 6 -2.2285467E-02 -8.0216440E-03 7 -1.6692019E-02 -4.4153121E-03 8 -6.0203849E-03 3.5324776E-03 9 -7.3889801E-04 8.1187354E-03 10 -1.5982758E-05 6.3096322E-03 11 -3.5740745E-06 2.5361990E-03 12 -2.0842298E-07 4.4816076E-04 Large component for kappa = -4 1 2 1 6.5372354E-04 2.4391290E-04 2 3.1493054E-03 1.1757798E-03 3 1.8290911E-02 6.8583849E-03 4 6.9934606E-02 2.6302112E-02 5 1.9345790E-01 7.2796188E-02 6 3.5582923E-01 1.2662419E-01 7 3.8670335E-01 1.0434131E-01 8 2.0343087E-01 -9.9517599E-02 9 3.7907779E-02 -3.6429681E-01 10 1.3504270E-03 -4.3683809E-01 11 4.6516846E-04 -2.8889533E-01 12 5.7749723E-05 -9.6104518E-02 Small component for kappa = -4 1 2 1 -2.2960372E-04 -8.5624045E-05 2 -7.8230094E-04 -2.9187159E-04 3 -3.1884503E-03 -1.1949288E-03 4 -8.5654902E-03 -3.2199082E-03 5 -1.6867724E-02 -6.3448470E-03 6 -2.2043127E-02 -7.8422649E-03 7 -1.6980309E-02 -4.5823287E-03 8 -6.3185428E-03 3.0859572E-03 9 -8.1741208E-04 7.8516571E-03 10 -1.9623798E-05 6.3212057E-03 11 -4.2897905E-06 2.6815723E-03 12 -3.3420903E-07 5.4203872E-04 Md. Basis set ATOMIC WEIGHT = 258.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.579328162964D+04 Family set (25,21,16:9,12:10) -3.579325007989E+04 31.6 mH s 5.413370988E+07 1.418895883E+07 4.690723796E+06 1.686068369E+06 6.467555145E+05 2.573118093E+05 1.053327142E+05 4.373140643E+04 1.824942023E+04 7.673197400E+03 3.285306714E+03 1.442855875E+03 6.493126644E+02 3.045432319E+02 1.482168071E+02 7.432844855E+01 3.765627570E+01 1.906871121E+01 9.742533474E+00 4.710924763E+00 2.173316126E+00 8.708322302E-01 3.198252888E-01 8.918269994E-02 3.289889836E-02 p 3.050058345E+07 6.894987357E+06 1.808917707E+06 5.244833743E+05 1.644238772E+05 5.510872513E+04 1.966764224E+04 7.477298374E+03 3.028352700E+03 1.300899075E+03 5.875005544E+02 2.763981191E+02 1.326304357E+02 6.619092059E+01 3.316504870E+01 1.661659205E+01 8.306487569E+00 4.007807463E+00 1.805290385E+00 7.416302069E-01 2.729217547E-01 d 1.824942023E+04 7.673197400E+03 3.285306714E+03 1.442855875E+03 6.493126644E+02 3.045432319E+02 1.482168071E+02 7.432844855E+01 3.765627570E+01 1.906871121E+01 9.742533474E+00 4.710924763E+00 2.173316126E+00 8.708322302E-01 3.198252888E-01 8.918269994E-02 f 1.300899075E+03 5.875005544E+02 2.763981191E+02 1.326304357E+02 6.619092059E+01 3.316504870E+01 1.661659205E+01 8.306487569E+00 4.007807463E+00 1.805290385E+00 7.416302069E-01 2.729217547E-01 Large component for kappa = -1 1 2 3 4 5 1 8.1347721E-04 3.5467580E-04 1.7491495E-04 9.2567084E-05 4.7970764E-05 2 1.8739944E-03 8.2163757E-04 4.0557998E-04 2.1471344E-04 1.1126431E-04 3 3.6543485E-03 1.6123463E-03 7.9685340E-04 4.2190495E-04 2.1869272E-04 4 6.6389017E-03 2.9595065E-03 1.4650537E-03 7.7623588E-04 4.0228896E-04 5 1.2020537E-02 5.4261792E-03 2.6925355E-03 1.4268898E-03 7.3993583E-04 6 2.1690500E-02 9.9690109E-03 4.9604891E-03 2.6321316E-03 1.3643925E-03 7 3.9739857E-02 1.8658250E-02 9.3219197E-03 4.9476686E-03 2.5675289E-03 8 7.4039605E-02 3.5784929E-02 1.7959351E-02 9.5529276E-03 4.9536159E-03 9 1.3683706E-01 6.8631904E-02 3.4704701E-02 1.8470864E-02 9.5970415E-03 10 2.3058270E-01 1.2252903E-01 6.2604354E-02 3.3475521E-02 1.7371533E-02 11 3.0407436E-01 1.7279791E-01 8.9620716E-02 4.7945389E-02 2.4995279E-02 12 2.3301228E-01 1.0120936E-01 4.5769115E-02 2.3757396E-02 1.2029796E-02 13 5.9828676E-02 -2.6484904E-01 -2.1937930E-01 -1.3345779E-01 -7.1355580E-02 14 9.8492050E-04 -5.7731338E-01 -5.9287700E-01 -3.8029250E-01 -2.1006328E-01 15 3.2434637E-04 -2.7553975E-01 -2.0568573E-01 -1.3114430E-01 -6.7824862E-02 16 -1.1169262E-04 -1.7720682E-02 8.0772193E-01 9.5951477E-01 6.1799650E-01 17 -1.3737031E-05 -1.6599679E-03 5.3039616E-01 7.1246419E-01 5.2463475E-01 18 3.7478691E-05 9.8359435E-04 3.0034293E-02 -1.0116613E+00 -1.1801588E+00 19 -2.5523483E-05 -3.9555098E-04 7.3135142E-03 -6.5644524E-01 -9.6055433E-01 20 1.4228198E-05 1.6539182E-04 -3.6160964E-03 -1.8134172E-02 1.2668892E+00 21 -6.9522058E-06 -7.5343974E-05 1.4332066E-03 -6.1835000E-03 5.5821950E-01 22 2.6901388E-06 2.7420203E-05 -5.4342506E-04 2.1830780E-03 -6.2549542E-03 23 -9.6942917E-07 -9.4333719E-06 2.0291362E-04 -7.6014566E-04 6.1015385E-03 24 3.5530339E-07 3.4479467E-06 -7.3118776E-05 2.8148065E-04 -2.1539057E-03 25 -1.2641509E-07 -1.2240784E-06 2.6014037E-05 -1.0025047E-04 7.6764753E-04 6 7 1 2.1621049E-05 5.9301917E-06 2 5.0147332E-05 1.3753085E-05 3 9.8573842E-05 2.7038422E-05 4 1.8131795E-04 4.9723758E-05 5 3.3355815E-04 9.1504052E-05 6 6.1498109E-04 1.6862948E-04 7 1.1576510E-03 3.1763557E-04 8 2.2329563E-03 6.1217142E-04 9 4.3285777E-03 1.1880340E-03 10 7.8319567E-03 2.1462932E-03 11 1.1284269E-02 3.1008904E-03 12 5.3851600E-03 1.4610184E-03 13 -3.2414706E-02 -8.8604516E-03 14 -9.6301831E-02 -2.6596144E-02 15 -3.0409650E-02 -8.0358094E-03 16 2.9447703E-01 8.0764090E-02 17 2.6282199E-01 7.4822920E-02 18 -6.6372839E-01 -1.9154948E-01 19 -5.9126202E-01 -1.6499571E-01 20 1.2094860E+00 3.6271015E-01 21 5.6705922E-01 2.0387343E-01 22 -1.1478260E+00 -5.2768860E-01 23 -4.1180780E-01 -3.3577624E-01 24 2.6240145E-02 7.4184087E-01 25 -9.5805500E-03 5.1463114E-01 Small component for kappa = -1 1 2 3 4 5 1 -8.2308257E-04 -3.5756963E-04 -1.7624692E-04 -9.3241988E-05 -4.8327877E-05 2 -2.7153319E-03 -1.1803237E-03 -5.8169583E-04 -3.0787677E-04 -1.5949254E-04 3 -5.1520965E-03 -2.2410159E-03 -1.1049359E-03 -5.8452511E-04 -3.0301181E-04 4 -9.3345887E-03 -4.0682743E-03 -2.0057112E-03 -1.0618854E-03 -5.5000058E-04 5 -1.5728389E-02 -6.8646148E-03 -3.3871712E-03 -1.7918537E-03 -9.2912393E-04 6 -2.5985064E-02 -1.1391920E-02 -5.6222774E-03 -2.9780205E-03 -1.5422582E-03 7 -4.1564447E-02 -1.8319640E-02 -9.0585244E-03 -4.7938403E-03 -2.4866172E-03 8 -6.4808708E-02 -2.8952220E-02 -1.4344493E-02 -7.6072272E-03 -3.9400518E-03 9 -9.4982076E-02 -4.3428190E-02 -2.1649388E-02 -1.1479210E-02 -5.9594811E-03 10 -1.2063415E-01 -5.7980441E-02 -2.9196979E-02 -1.5558245E-02 -8.0644168E-03 11 -1.1498854E-01 -5.9190689E-02 -3.0357821E-02 -1.6197450E-02 -8.4385914E-03 12 -6.1926425E-02 -2.5654816E-02 -1.1966424E-02 -6.2785699E-03 -3.1965649E-03 13 -1.0986368E-02 4.1117222E-02 3.3335006E-02 2.0191353E-02 1.0778919E-02 14 -1.2933109E-04 6.4219216E-02 6.4773049E-02 4.1405901E-02 2.2850528E-02 15 -2.3266344E-05 2.1650231E-02 1.6273313E-02 1.0494961E-02 5.4667294E-03 16 2.0579887E-06 9.9222050E-04 -4.3987475E-02 -5.2006853E-02 -3.3458009E-02 17 4.1481565E-06 6.3739656E-05 -2.0688735E-02 -2.7729824E-02 -2.0419647E-02 18 -3.5888298E-06 -2.6178893E-05 -8.2875755E-04 2.7910818E-02 3.2514365E-02 19 2.0177521E-06 7.0241411E-06 -1.4805475E-04 1.2968838E-02 1.8964621E-02 20 -9.4225484E-07 -1.8215815E-06 5.1300248E-05 2.4955459E-04 -1.7377551E-02 21 3.8687904E-07 4.9423974E-07 -1.4030241E-05 5.7529817E-05 -5.2032815E-03 22 -1.3625782E-07 -7.9999535E-08 3.4447459E-06 -1.2826960E-05 3.7068506E-05 23 4.7242896E-08 2.9947560E-09 -8.0951974E-07 2.6950300E-06 -2.1872904E-05 24 -1.6649544E-08 4.9571755E-09 1.6798867E-07 -5.2223455E-07 4.0872058E-06 25 6.2633156E-09 -3.0322292E-09 -4.1164248E-08 1.1127342E-07 -8.8810198E-07 6 7 1 -2.1783032E-05 -5.9755007E-06 2 -7.1877737E-05 -1.9709737E-05 3 -1.3658431E-04 -3.7471767E-05 4 -2.4785251E-04 -6.7953247E-05 5 -4.1884018E-04 -1.1492719E-04 6 -6.9497489E-04 -1.9050971E-04 7 -1.1210556E-03 -3.0765951E-04 8 -1.7755085E-03 -4.8664481E-04 9 -2.6873705E-03 -7.3766747E-04 10 -3.6347406E-03 -9.9592266E-04 11 -3.8090054E-03 -1.0467351E-03 12 -1.4331902E-03 -3.8938386E-04 13 4.8945307E-03 1.3375019E-03 14 1.0473154E-02 2.8923815E-03 15 2.4568044E-03 6.5073724E-04 16 -1.5938350E-02 -4.3709743E-03 17 -1.0228717E-02 -2.9116648E-03 18 1.8279880E-02 5.2753163E-03 19 1.1674517E-02 3.2580758E-03 20 -1.6584984E-02 -4.9734131E-03 21 -5.2846475E-03 -1.8999267E-03 22 6.7694599E-03 3.1119213E-03 23 1.4718507E-03 1.2000735E-03 24 -4.9514416E-05 -1.4000573E-03 25 1.0978197E-05 -5.8990913E-04 Large component for kappa = 1 1 2 3 4 5 1 3.0599113E-04 1.6024042E-04 8.4987513E-05 4.3061489E-05 1.8094083E-05 2 8.9403567E-04 4.6825918E-04 2.4836068E-04 1.2584669E-04 5.2879335E-05 3 2.0018499E-03 1.0489201E-03 5.5640388E-04 2.8192305E-04 1.1846353E-04 4 4.1139943E-03 2.1571680E-03 1.1444605E-03 5.7998497E-04 2.4370483E-04 5 8.1922228E-03 4.3032544E-03 2.2841727E-03 1.1574465E-03 4.8638841E-04 6 1.6277933E-02 8.5814193E-03 4.5588850E-03 2.3116539E-03 9.7138518E-04 7 3.3034037E-02 1.7555992E-02 9.3470859E-03 4.7386801E-03 1.9918570E-03 8 6.9037533E-02 3.7201556E-02 1.9872667E-02 1.0097837E-02 4.2443120E-03 9 1.4349916E-01 7.9248187E-02 4.2617570E-02 2.1646886E-02 9.1066813E-03 10 2.6653996E-01 1.5155771E-01 8.2089605E-02 4.1933628E-02 1.7636912E-02 11 3.6506258E-01 2.0649432E-01 1.1153279E-01 5.6484228E-02 2.3784379E-02 12 2.6920406E-01 4.7167536E-02 1.0704637E-03 -2.5128670E-03 -1.5327096E-03 13 6.5653204E-02 -4.1078639E-01 -3.5059746E-01 -2.0385339E-01 -8.8095832E-02 14 1.3274410E-03 -5.3314359E-01 -4.5029106E-01 -2.5128599E-01 -1.0904136E-01 15 3.8898870E-04 -1.5393446E-01 3.2616607E-01 2.9905445E-01 1.4564756E-01 16 -2.3794352E-04 -5.2834080E-03 7.3822624E-01 7.2713020E-01 3.5643011E-01 17 7.7683877E-05 -4.9844044E-04 1.8848123E-01 -2.9170524E-01 -2.2983977E-01 18 -2.4594926E-05 2.2334305E-04 4.7147342E-03 -8.3770292E-01 -6.2891387E-01 19 1.2563555E-05 -2.2443716E-05 -1.5525313E-05 -1.8421067E-01 2.1353345E-01 20 -4.1192933E-06 7.7806376E-06 9.6111937E-05 -8.8947726E-04 8.0132838E-01 21 1.0550421E-06 -1.6518919E-06 -3.6963294E-05 -7.2528992E-04 2.2984839E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.2442787E-04 -6.5212993E-05 -3.4596289E-05 -1.7525283E-05 -7.3645430E-06 2 -3.9476611E-04 -2.0704422E-04 -1.0984526E-04 -5.5683194E-05 -2.3396254E-05 3 -9.1170598E-04 -4.7909665E-04 -2.5434400E-04 -1.2884462E-04 -5.4147929E-05 4 -1.9182384E-03 -1.0102592E-03 -5.3651879E-04 -2.7211768E-04 -1.1433672E-04 5 -3.8848377E-03 -2.0553113E-03 -1.0930356E-03 -5.5380823E-04 -2.3278264E-04 6 -7.7329243E-03 -4.1129718E-03 -2.1895463E-03 -1.1116054E-03 -4.6711223E-04 7 -1.5085557E-02 -8.1001064E-03 -4.3239617E-03 -2.1923234E-03 -9.2179393E-04 8 -2.8166518E-02 -1.5316478E-02 -8.1988265E-03 -4.1705150E-03 -1.7530031E-03 9 -4.7829054E-02 -2.6630814E-02 -1.4349740E-02 -7.2897911E-03 -3.0673860E-03 10 -6.7284645E-02 -3.8598012E-02 -2.0946892E-02 -1.0708886E-02 -4.5043739E-03 11 -6.6408017E-02 -3.8135621E-02 -2.0682312E-02 -1.0483612E-02 -4.4158792E-03 12 -3.3729467E-02 -6.0384608E-03 -1.8814753E-04 2.8317784E-04 1.7965578E-04 13 -4.4253435E-03 3.8459232E-02 3.2607925E-02 1.8936949E-02 8.1813773E-03 14 9.5439546E-04 3.5472283E-02 2.9933182E-02 1.6713988E-02 7.2535244E-03 15 6.3443849E-04 7.2528945E-03 -1.5176464E-02 -1.3926652E-02 -6.7838758E-03 16 3.7390445E-04 1.6733967E-04 -2.4502347E-02 -2.4146504E-02 -1.1837999E-02 17 2.3844914E-04 4.4058929E-06 -4.3960305E-03 6.8570205E-03 5.3977298E-03 18 1.3354619E-04 -7.0997447E-06 -5.2454000E-05 1.3687559E-02 1.0273274E-02 19 9.7477901E-05 -2.6400406E-06 1.7776483E-05 2.0214378E-03 -2.3380318E-03 20 3.8386387E-05 -1.0815901E-06 6.3665902E-06 6.8611002E-06 -5.6292857E-03 21 4.0778184E-05 -1.1560567E-06 7.5660248E-06 3.7028727E-06 -9.7867470E-04 Large component for kappa = -2 1 2 3 4 5 1 7.2638782E-07 4.0306076E-07 2.1778082E-07 1.0884567E-07 4.1605548E-08 2 3.7522718E-06 2.0831344E-06 1.1221865E-06 5.6656110E-07 2.1662831E-07 3 1.7888641E-05 9.9524712E-06 5.3779932E-06 2.6935237E-06 1.0296833E-06 4 7.9239985E-05 4.4181313E-05 2.3838410E-05 1.2020879E-05 4.5963858E-06 5 3.3864317E-04 1.8955855E-04 1.0256184E-04 5.1439253E-05 1.9666746E-05 6 1.4108128E-03 7.9321826E-04 4.2900661E-04 2.1631159E-04 8.2719979E-05 7 5.6451530E-03 3.1959617E-03 1.7340215E-03 8.7082760E-04 3.3300944E-04 8 2.0976998E-02 1.2002151E-02 6.5217833E-03 3.2914887E-03 1.2590554E-03 9 6.8602205E-02 4.0072211E-02 2.1922648E-02 1.1035259E-02 4.2221592E-03 10 1.8296827E-01 1.1067307E-01 6.1044011E-02 3.0949384E-02 1.1850257E-02 11 3.4828034E-01 2.2116194E-01 1.2391763E-01 6.2682193E-02 2.4016868E-02 12 3.7519833E-01 2.1091011E-01 1.1156599E-01 5.6382225E-02 2.1532585E-02 13 1.5686230E-01 -1.9992820E-01 -1.8872466E-01 -1.1071356E-01 -4.3673750E-02 14 9.0078591E-03 -6.0813830E-01 -5.6063961E-01 -3.1953650E-01 -1.2605533E-01 15 2.4512809E-03 -3.1072358E-01 -3.9538535E-02 1.7427423E-02 1.1586799E-02 16 -1.6665985E-03 -2.4755553E-02 7.7204988E-01 7.4262799E-01 3.2767673E-01 17 9.1412709E-04 -1.8503935E-03 3.8932969E-01 1.6774508E-01 4.7370137E-02 18 -4.4846973E-04 1.0861098E-03 1.8793805E-02 -8.7894797E-01 -5.6849356E-01 19 1.9946043E-04 -3.7556368E-04 2.9774244E-03 -3.8610095E-01 -1.5582314E-01 20 -7.3082311E-05 1.4661542E-04 -1.0123128E-03 -1.0074899E-02 6.9835524E-01 21 1.9299683E-05 -3.8887158E-05 2.7097362E-04 -2.0309764E-03 5.1229625E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.1942432E-06 -6.6275878E-07 -3.6018634E-07 -1.7668624E-07 -6.7500954E-08 2 -6.5853296E-06 -3.6469125E-06 -1.9560296E-06 -9.9914091E-07 -3.8213987E-07 3 -2.9215154E-05 -1.6206228E-05 -8.7712536E-06 -4.3589746E-06 -1.6659125E-06 4 -1.1702730E-04 -6.4875644E-05 -3.4902350E-05 -1.7672610E-05 -6.7576528E-06 5 -4.2805662E-04 -2.3765513E-04 -1.2841807E-04 -6.4203069E-05 -2.4541653E-05 6 -1.4399825E-03 -8.0052680E-04 -4.3150817E-04 -2.1770934E-04 -8.3242714E-05 7 -4.3912671E-03 -2.4522709E-03 -1.3261888E-03 -6.6487639E-04 -2.5419133E-04 8 -1.1881498E-02 -6.6954849E-03 -3.6237241E-03 -1.8276734E-03 -6.9895895E-04 9 -2.7502166E-02 -1.5817493E-02 -8.6205434E-03 -4.3338797E-03 -1.6577602E-03 10 -5.1223465E-02 -3.0538940E-02 -1.6784541E-02 -8.5027232E-03 -3.2549310E-03 11 -6.7942122E-02 -4.2615102E-02 -2.3813151E-02 -1.2036394E-02 -4.6110284E-03 12 -5.1197483E-02 -2.8622862E-02 -1.5159946E-02 -7.6649782E-03 -2.9277190E-03 13 -1.4957292E-02 1.8456593E-02 1.7396124E-02 1.0202613E-02 4.0242514E-03 14 -6.1141932E-04 4.0379346E-02 3.7124165E-02 2.1147890E-02 8.3417841E-03 15 -1.1594019E-04 1.4655506E-02 1.9235360E-03 -7.6343040E-04 -5.2042868E-04 16 5.5569124E-05 8.2659141E-04 -2.5673706E-02 -2.4675550E-02 -1.0886229E-02 17 -2.1413906E-05 4.3940811E-05 -9.1654378E-03 -3.9550010E-03 -1.1199923E-03 18 7.2194731E-06 -1.7921915E-05 -3.0703076E-04 1.4356593E-02 9.2838868E-03 19 -2.1192191E-06 4.1810024E-06 -3.2790686E-05 4.2334448E-03 1.7086114E-03 20 4.8167058E-07 -1.0506868E-06 7.1625173E-06 7.0815343E-05 -4.9066388E-03 21 -7.1835944E-08 1.7086895E-07 -1.1677982E-06 8.6540966E-06 -2.1835878E-03 Large component for kappa = 2 1 2 3 4 1 6.5308327E-04 3.8014981E-04 1.8096151E-04 3.9237734E-05 2 1.1920511E-03 6.9501069E-04 3.2738842E-04 7.1330871E-05 3 5.5836255E-03 3.2753279E-03 1.5653532E-03 3.3922203E-04 4 1.9986661E-02 1.1793204E-02 5.5889793E-03 1.2166813E-03 5 7.0114137E-02 4.1995847E-02 2.0147699E-02 4.3728278E-03 6 1.9098001E-01 1.1605431E-01 5.5425346E-02 1.2077826E-02 7 3.5857029E-01 2.1486778E-01 1.0335020E-01 2.2411002E-02 8 3.7771643E-01 1.6365882E-01 6.6186223E-02 1.4122873E-02 9 1.6910826E-01 -2.2612134E-01 -1.5859482E-01 -3.6960204E-02 10 2.0048896E-02 -5.4982194E-01 -3.6610388E-01 -8.2797901E-02 11 8.8728926E-04 -3.2080098E-01 -1.3582556E-02 5.4599837E-03 12 -3.5244849E-04 -4.4116852E-02 5.8384160E-01 1.7131671E-01 13 9.9339491E-05 3.8743532E-04 4.6782617E-01 9.4509290E-02 14 -5.8492160E-05 -3.7151604E-04 8.2306425E-02 -1.9537010E-01 15 1.7596125E-05 1.0705690E-04 -1.7893661E-03 -5.0172018E-01 16 -4.5978118E-06 -2.6833524E-05 8.9035926E-04 -5.4689207E-01 Small component for kappa = 2 1 2 3 4 1 -2.3502890E-04 -1.3734933E-04 -6.5892537E-05 -1.4247497E-05 2 -5.7058211E-04 -3.3279502E-04 -1.5601276E-04 -3.4065699E-05 3 -1.9911388E-03 -1.1703058E-03 -5.6102045E-04 -1.2145105E-04 4 -5.9964735E-03 -3.5400998E-03 -1.6764535E-03 -3.6509964E-04 5 -1.5527029E-02 -9.3052517E-03 -4.4664227E-03 -9.6925521E-04 6 -3.0708322E-02 -1.8675643E-02 -8.9194942E-03 -1.9438527E-03 7 -4.1200746E-02 -2.4733191E-02 -1.1903128E-02 -2.5812435E-03 8 -3.1101022E-02 -1.3552646E-02 -5.4969283E-03 -1.1736430E-03 9 -9.8637009E-03 1.3319395E-02 9.3351776E-03 2.1754988E-03 10 -7.8422783E-04 2.3131638E-02 1.5404059E-02 3.4838934E-03 11 1.0107170E-05 9.6561361E-03 4.1956700E-04 -1.6134158E-04 12 1.9330610E-05 9.1526765E-04 -1.2226226E-02 -3.5874692E-03 13 5.4268844E-06 -8.5844870E-06 -6.6553128E-03 -1.3448086E-03 14 2.4332192E-06 1.7592685E-06 -7.4046777E-04 1.7597998E-03 15 7.0502958E-07 -9.3339223E-07 1.0144691E-05 2.7389836E-03 16 1.9469101E-07 -6.9814124E-08 -2.4644501E-06 1.5765909E-03 Large component for kappa = -3 1 2 3 4 1 1.2606818E-04 7.3924584E-05 3.5341397E-05 7.2920777E-06 2 5.0960393E-04 2.9874104E-04 1.3863290E-04 2.8934568E-05 3 2.8556255E-03 1.6836796E-03 8.0207918E-04 1.6584414E-04 4 1.3800981E-02 8.1799224E-03 3.8437799E-03 7.9954170E-04 5 5.6152574E-02 3.3758960E-02 1.6083220E-02 3.3344212E-03 6 1.6998329E-01 1.0400212E-01 4.9341505E-02 1.0269329E-02 7 3.4491696E-01 2.1003750E-01 1.0057369E-01 2.0854556E-02 8 3.9436151E-01 1.9029077E-01 8.1044479E-02 1.6653334E-02 9 1.9365246E-01 -1.7674206E-01 -1.2848892E-01 -2.8677345E-02 10 2.6595337E-02 -5.4576506E-01 -3.6313158E-01 -7.8578042E-02 11 9.9928401E-04 -3.5906283E-01 -7.4347359E-02 -9.8715754E-03 12 -2.8916020E-04 -5.6371357E-02 5.4952272E-01 1.5209712E-01 13 6.8058671E-05 2.0426959E-04 5.1025058E-01 1.1173237E-01 14 -5.1973651E-05 -5.1144122E-04 1.0412202E-01 -1.5233296E-01 15 1.4706341E-05 1.4411853E-04 -1.6809046E-03 -4.8837804E-01 16 -3.9173413E-06 -3.6109635E-05 1.1577440E-03 -5.8912809E-01 Small component for kappa = -3 1 2 3 4 1 -1.0460624E-04 -6.1171403E-05 -2.9397899E-05 -6.0513427E-06 2 -3.3805797E-04 -1.9737524E-04 -9.1203063E-05 -1.9056690E-05 3 -1.3461130E-03 -7.9069942E-04 -3.7680416E-04 -7.7861660E-05 4 -4.6404036E-03 -2.7399887E-03 -1.2857956E-03 -2.6746159E-04 5 -1.3202766E-02 -7.9102483E-03 -3.7660119E-03 -7.8062861E-04 6 -2.8071150E-02 -1.7123259E-02 -8.1174720E-03 -1.6893208E-03 7 -4.0247191E-02 -2.4455004E-02 -1.1704875E-02 -2.4268775E-03 8 -3.2813463E-02 -1.5832623E-02 -6.7484653E-03 -1.3869069E-03 9 -1.1501992E-02 1.0411684E-02 7.5689994E-03 1.6893480E-03 10 -1.1254303E-03 2.2993118E-02 1.5291344E-02 3.3086950E-03 11 -3.0084328E-05 1.0826219E-02 2.2469923E-03 2.9926266E-04 12 6.0202803E-06 1.1819080E-03 -1.1511513E-02 -3.1858578E-03 13 -9.4876917E-07 -2.8075200E-06 -7.2621073E-03 -1.5901530E-03 14 4.6029006E-07 4.5714256E-06 -9.3809598E-04 1.3721847E-03 15 -7.7325033E-08 -7.7394316E-07 9.1794788E-06 2.6661976E-03 16 1.0516188E-08 1.0082509E-07 -3.3381850E-06 1.6983772E-03 Large component for kappa = 3 1 2 1 9.4201615E-04 3.6249928E-04 2 3.7413545E-03 1.4453675E-03 3 2.0540759E-02 7.9493375E-03 4 7.4501794E-02 2.8969065E-02 5 2.0138890E-01 7.8128438E-02 6 3.6215994E-01 1.3236521E-01 7 3.8145791E-01 1.0146794E-01 8 1.9238156E-01 -1.1956391E-01 9 3.3484682E-02 -3.8298063E-01 10 1.1948820E-03 -4.3446003E-01 11 4.2857562E-04 -2.6676243E-01 12 5.0559405E-05 -7.4841849E-02 Small component for kappa = 3 1 2 1 -2.8090135E-04 -1.0811677E-04 2 -8.9335789E-04 -3.4509174E-04 3 -3.5174458E-03 -1.3614451E-03 4 -9.1523113E-03 -3.5588636E-03 5 -1.7707520E-02 -6.8712195E-03 6 -2.2703118E-02 -8.3011836E-03 7 -1.6972904E-02 -4.5192981E-03 8 -6.0575495E-03 3.7641586E-03 9 -7.2921090E-04 8.3873510E-03 10 -1.6549498E-05 6.3877420E-03 11 -3.6795358E-06 2.5142496E-03 12 -2.4945477E-07 4.2787623E-04 Large component for kappa = -4 1 2 1 6.3738813E-04 2.4135465E-04 2 3.1000045E-03 1.1753345E-03 3 1.8078013E-02 6.8809083E-03 4 6.9578541E-02 2.6573228E-02 5 1.9352526E-01 7.3932482E-02 6 3.5693481E-01 1.2896585E-01 7 3.8737001E-01 1.0534326E-01 8 2.0172772E-01 -1.0445595E-01 9 3.6901731E-02 -3.7021984E-01 10 1.3700669E-03 -4.3562769E-01 11 4.7444241E-04 -2.8319048E-01 12 6.6790693E-05 -9.1593497E-02 Small component for kappa = -4 1 2 1 -2.2744353E-04 -8.6075662E-05 2 -7.8258285E-04 -2.9650276E-04 3 -3.2021179E-03 -1.2181383E-03 4 -8.6582659E-03 -3.3050950E-03 5 -1.7137695E-02 -6.5446310E-03 6 -2.2453659E-02 -8.1107619E-03 7 -1.7276089E-02 -4.6989106E-03 8 -6.3662179E-03 3.2909596E-03 9 -8.0885026E-04 8.1108907E-03 10 -2.0234372E-05 6.4064929E-03 11 -4.4433248E-06 2.6694878E-03 12 -3.9071347E-07 5.2377199E-04 No. Basis set ATOMIC WEIGHT = 259.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.674116754424D+04 Family set (25,21,16:9,12:10) -3.674113437439E+04 33.2 mH s 5.420532010E+07 1.423429773E+07 4.720964497E+06 1.704123675E+06 6.569474139E+05 2.625861162E+05 1.079050714E+05 4.490630033E+04 1.875539638E+04 7.883191799E+03 3.371834707E+03 1.479011638E+03 6.648260561E+02 3.115668446E+02 1.515707893E+02 7.598841333E+01 3.847864337E+01 1.949653101E+01 9.968870498E+00 4.828355159E+00 2.223448126E+00 8.841330835E-01 3.213897791E-01 8.871185634E-02 3.256891561E-02 p 3.114854913E+07 7.105826991E+06 1.875087779E+06 5.458211281E+05 1.715392416E+05 5.756212601E+04 2.054149186E+04 7.799534070E+03 3.152265910E+03 1.350957728E+03 6.087467457E+02 2.858462065E+02 1.370103683E+02 6.829252658E+01 3.419621904E+01 1.713694511E+01 8.571734399E+00 4.138804793E+00 1.863431299E+00 7.643353894E-01 2.803684418E-01 d 1.875539638E+04 7.883191799E+03 3.371834707E+03 1.479011638E+03 6.648260561E+02 3.115668446E+02 1.515707893E+02 7.598841333E+01 3.847864337E+01 1.949653101E+01 9.968870498E+00 4.828355159E+00 2.223448126E+00 8.841330835E-01 3.213897791E-01 8.871185634E-02 f 1.350957728E+03 6.087467457E+02 2.858462065E+02 1.370103683E+02 6.829252658E+01 3.419621904E+01 1.713694511E+01 8.571734399E+00 4.138804793E+00 1.863431299E+00 7.643353894E-01 2.803684418E-01 Large component for kappa = -1 1 2 3 4 5 1 8.6192513E-04 3.7800023E-04 1.8660122E-04 9.8930937E-05 5.1466752E-05 2 1.9770905E-03 8.7197159E-04 4.3085574E-04 2.2850945E-04 1.1886992E-04 3 3.8295585E-03 1.6997541E-03 8.4090437E-04 4.4604053E-04 2.3209890E-04 4 6.9007203E-03 3.0948232E-03 1.5336176E-03 8.1405122E-04 4.2351078E-04 5 1.2393463E-02 5.6285947E-03 2.7959126E-03 1.4843893E-03 7.7274906E-04 6 2.2181986E-02 1.0257519E-02 5.1094635E-03 2.7161804E-03 1.4133610E-03 7 4.0339420E-02 1.9057054E-02 9.5315569E-03 5.0682614E-03 2.6404166E-03 8 7.4669945E-02 3.6311566E-02 1.8243272E-02 9.7219289E-03 5.0604956E-03 9 1.3723797E-01 6.9232605E-02 3.5044755E-02 1.8686035E-02 9.7471972E-03 10 2.3019822E-01 1.2284678E-01 6.2812113E-02 3.3646171E-02 1.7525431E-02 11 3.0260995E-01 1.7186451E-01 8.9102586E-02 4.7735956E-02 2.4985942E-02 12 2.3157539E-01 9.7554808E-02 4.3247246E-02 2.2337683E-02 1.1300679E-02 13 5.9473448E-02 -2.6972940E-01 -2.2410336E-01 -1.3668487E-01 -7.3359087E-02 14 9.8165047E-04 -5.7589691E-01 -5.9299973E-01 -3.8143260E-01 -2.1176533E-01 15 3.2059776E-04 -2.7072929E-01 -1.9270755E-01 -1.2053521E-01 -6.1397100E-02 16 -1.0915387E-04 -1.7030687E-02 8.1308734E-01 9.7260687E-01 6.2971855E-01 17 -1.4710984E-05 -1.5447567E-03 5.2084486E-01 6.9224419E-01 5.1447972E-01 18 3.8187826E-05 9.0083925E-04 2.7980719E-02 -1.0285051E+00 -1.2203799E+00 19 -2.6038490E-05 -3.4647534E-04 7.2002981E-03 -6.3933565E-01 -9.2202594E-01 20 1.4393339E-05 1.3867778E-04 -3.5359063E-03 -1.6291460E-02 1.2876083E+00 21 -6.9252375E-06 -6.2393892E-05 1.3776124E-03 -5.9114874E-03 5.3454792E-01 22 2.6432780E-06 2.2251050E-05 -5.1330283E-04 2.0344740E-03 -6.2643377E-03 23 -9.4767135E-07 -7.5253255E-06 1.9051733E-04 -7.0146784E-04 5.6098941E-03 24 3.4840508E-07 2.7623850E-06 -6.8885438E-05 2.5999829E-04 -1.9795414E-03 25 -1.2457996E-07 -9.8533653E-07 2.4627375E-05 -9.3024051E-05 7.0801993E-04 6 7 1 2.3218525E-05 6.3258701E-06 2 5.3626039E-05 1.4608801E-05 3 1.0471440E-04 2.8531499E-05 4 1.9106553E-04 5.2045769E-05 5 3.4867345E-04 9.5015669E-05 6 6.3767080E-04 1.7367475E-04 7 1.1916043E-03 3.2479207E-04 8 2.2833952E-03 6.2176427E-04 9 4.4002251E-03 1.1997809E-03 10 7.9094669E-03 2.1526781E-03 11 1.1288750E-02 3.0825042E-03 12 5.0634553E-03 1.3604276E-03 13 -3.3377178E-02 -9.0552201E-03 14 -9.7158765E-02 -2.6678049E-02 15 -2.7527168E-02 -7.1266159E-03 16 3.0090273E-01 8.1842137E-02 17 2.5793387E-01 7.3329993E-02 18 -6.8890956E-01 -1.9816955E-01 19 -5.6877091E-01 -1.5608680E-01 20 1.2433727E+00 3.6872280E-01 21 5.1571544E-01 1.8859739E-01 22 -1.1566014E+00 -5.3668547E-01 23 -3.8589953E-01 -3.1188309E-01 24 2.6213525E-02 7.7128216E-01 25 -9.4284274E-03 4.7919707E-01 Small component for kappa = -1 1 2 3 4 5 1 -8.6529074E-04 -3.7810073E-04 -1.8654912E-04 -9.8871501E-05 -5.1444358E-05 2 -2.8466232E-03 -1.2445986E-03 -6.1396950E-04 -3.2554723E-04 -1.6929379E-04 3 -5.3674443E-03 -2.3483670E-03 -1.1590078E-03 -6.1424247E-04 -3.1965661E-04 4 -9.6645408E-03 -4.2366970E-03 -2.0907829E-03 -1.1089384E-03 -5.7656216E-04 5 -1.6174459E-02 -7.1006204E-03 -3.5071090E-03 -1.8586592E-03 -9.6754260E-04 6 -2.6577851E-02 -1.1719080E-02 -5.7893170E-03 -3.0720902E-03 -1.5970029E-03 7 -4.2320574E-02 -1.8758168E-02 -9.2843905E-03 -4.9222216E-03 -2.5632699E-03 8 -6.5789060E-02 -2.9544579E-02 -1.4651048E-02 -7.7838448E-03 -4.0467270E-03 9 -9.6196518E-02 -4.4180019E-02 -2.2042001E-02 -1.1708020E-02 -6.1022816E-03 10 -1.2194346E-01 -5.8757043E-02 -2.9602000E-02 -1.5801072E-02 -8.2206145E-03 11 -1.1607421E-01 -5.9606084E-02 -3.0556563E-02 -1.6326450E-02 -8.5399355E-03 12 -6.2481846E-02 -2.5156547E-02 -1.1564819E-02 -6.0508250E-03 -3.0817191E-03 13 -1.1090279E-02 4.2376967E-02 3.4444752E-02 2.0915390E-02 1.1207256E-02 14 -1.3110014E-04 6.4825422E-02 6.5531365E-02 4.2004810E-02 2.3298569E-02 15 -2.3113690E-05 2.1525809E-02 1.5462112E-02 9.8075308E-03 5.0424624E-03 16 1.7744306E-06 9.6541172E-04 -4.4777198E-02 -5.3302424E-02 -3.4470443E-02 17 4.3732680E-06 5.9520529E-05 -2.0541056E-02 -2.7243413E-02 -2.0248757E-02 18 -3.7505756E-06 -2.3889053E-05 -7.8042837E-04 2.8693620E-02 3.3998273E-02 19 2.1109100E-06 5.9672321E-06 -1.4755537E-04 1.2777619E-02 1.8416242E-02 20 -9.8121548E-07 -1.3989198E-06 5.0831196E-05 2.2701678E-04 -1.7881016E-02 21 3.9786555E-07 3.4930301E-07 -1.3661813E-05 5.5626973E-05 -5.0398489E-03 22 -1.3829772E-07 -4.0433908E-08 3.2874383E-06 -1.2041376E-05 3.7392732E-05 23 4.7713345E-08 -7.1567871E-09 -7.6544010E-07 2.4913771E-06 -2.0159263E-05 24 -1.6851801E-08 7.4988893E-09 1.5918737E-07 -4.8038831E-07 3.7463298E-06 25 6.3664484E-09 -3.7980161E-09 -3.9299014E-08 1.0244564E-07 -8.1497489E-07 6 bbbbbb 7 1 -2.3209184E-05 -6.3244166E-06 2 -7.6368182E-05 -2.0800522E-05 3 -1.4421903E-04 -3.9304336E-05 4 -2.6007558E-04 -7.0823386E-05 5 -4.3655290E-04 -1.1899856E-04 6 -7.2035535E-04 -1.9612796E-04 7 -1.1566420E-03 -3.1534491E-04 8 -1.8254063E-03 -4.9691498E-04 9 -2.7541642E-03 -7.5106942E-04 10 -3.7089585E-03 -1.0092680E-03 11 -3.8576938E-03 -1.0534225E-03 12 -1.3832497E-03 -3.7238158E-04 13 5.0970853E-03 1.3823599E-03 14 1.0686846E-02 2.9343843E-03 15 2.2671373E-03 5.8904429E-04 16 -1.6466495E-02 -4.4783396E-03 17 -1.0151188E-02 -2.8855055E-03 18 1.9185295E-02 5.5185935E-03 19 1.1361768E-02 3.1182925E-03 20 -1.7261118E-02 -5.1185630E-03 21 -4.8614444E-03 -1.7777724E-03 22 6.8731223E-03 3.1890583E-03 23 1.3826245E-03 1.1174049E-03 24 -4.9334385E-05 -1.4517746E-03 25 1.0749815E-05 -5.4653021E-04 Large component for kappa = 1 1 2 3 4 5 1 3.2045409E-04 1.6797567E-04 8.9271474E-05 4.5430154E-05 1.9106900E-05 2 9.3626982E-04 4.9085118E-04 2.6087331E-04 1.3276557E-04 5.5837802E-05 3 2.0873118E-03 1.0947499E-03 5.8189666E-04 2.9613153E-04 1.2454810E-04 4 4.2673192E-03 2.2396958E-03 1.1906621E-03 6.0603814E-04 2.5488624E-04 5 8.4489412E-03 4.4421640E-03 2.3626822E-03 1.2024791E-03 5.0577524E-04 6 1.6680516E-02 8.8011226E-03 4.6850092E-03 2.3859613E-03 1.0035337E-03 7 3.3603810E-02 1.7871128E-02 9.5336648E-03 4.8545077E-03 2.0424034E-03 8 6.9681527E-02 3.7567357E-02 2.0106903E-02 1.0261002E-02 4.3168880E-03 9 1.4386485E-01 7.9453907E-02 4.2806433E-02 2.1838453E-02 9.1955650E-03 10 2.6616985E-01 1.5124023E-01 8.2050184E-02 4.2089981E-02 1.7719046E-02 11 3.6440411E-01 2.0556295E-01 1.1113234E-01 5.6519492E-02 2.3818622E-02 12 2.6940815E-01 4.6683989E-02 6.2354559E-04 -2.8391011E-03 -1.6806843E-03 13 6.5980338E-02 -4.1040635E-01 -3.5111248E-01 -2.0511906E-01 -8.8761931E-02 14 1.3760232E-03 -5.3304558E-01 -4.5025915E-01 -2.5251874E-01 -1.0968682E-01 15 3.7680180E-04 -1.5359997E-01 3.2932834E-01 3.0467998E-01 1.4872893E-01 16 -2.2905706E-04 -5.2249242E-03 7.3825743E-01 7.3138380E-01 3.5944800E-01 17 7.2821410E-05 -4.6858844E-04 1.8563707E-01 -3.0632278E-01 -2.4150369E-01 18 -2.2089184E-05 2.0810467E-04 4.6983201E-03 -8.3455517E-01 -6.2613978E-01 19 1.1366686E-05 -1.5432918E-05 -8.7854678E-05 -1.7891993E-01 2.2654186E-01 20 -3.6737255E-06 5.1286548E-06 1.2590061E-04 -9.3808500E-04 7.9813251E-01 21 9.3608075E-07 -9.2595399E-07 -4.4528277E-05 -6.6569183E-04 2.2472466E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.3119691E-04 -6.8826345E-05 -3.6587516E-05 -1.8615367E-05 -7.8297817E-06 2 -4.1615503E-04 -2.1847410E-04 -1.1614565E-04 -5.9133801E-05 -2.4869013E-05 3 -9.5701755E-04 -5.0338423E-04 -2.6778135E-04 -1.3624905E-04 -5.7311987E-05 4 -2.0018395E-03 -1.0553085E-03 -5.6158699E-04 -2.8607122E-04 -1.2031100E-04 5 -4.0274395E-03 -2.1327318E-03 -1.1365139E-03 -5.7838159E-04 -2.4333323E-04 6 -7.9617568E-03 -4.2387463E-03 -2.2611131E-03 -1.1529262E-03 -4.8492686E-04 7 -1.5433376E-02 -8.2942552E-03 -4.4365964E-03 -2.2594018E-03 -9.5086478E-04 8 -2.8668671E-02 -1.5602289E-02 -8.3686383E-03 -4.2753441E-03 -1.7987481E-03 9 -4.8514793E-02 -2.7022777E-02 -1.4588827E-02 -7.4440729E-03 -3.1351492E-03 10 -6.8145793E-02 -3.9077716E-02 -2.1243315E-02 -1.0906427E-02 -4.5917421E-03 11 -6.7297770E-02 -3.8559616E-02 -2.0934582E-02 -1.0656877E-02 -4.4925782E-03 12 -3.4253244E-02 -6.0677754E-03 -1.3402555E-04 3.2900370E-04 2.0120647E-04 13 -4.4844353E-03 3.9044246E-02 3.3178068E-02 1.9358607E-02 8.3747174E-03 14 9.9384969E-04 3.6024205E-02 3.0403122E-02 1.7061427E-02 7.4118400E-03 15 6.6067427E-04 7.3478714E-03 -1.5557096E-02 -1.4404841E-02 -7.0329359E-03 16 3.8825138E-04 1.6680199E-04 -2.4883162E-02 -2.4664695E-02 -1.2123619E-02 17 2.4789192E-04 2.9572226E-06 -4.3968116E-03 7.3144247E-03 5.7613287E-03 18 1.3903180E-04 -7.3964260E-06 -5.2358207E-05 1.3857363E-02 1.0393883E-02 19 1.0143943E-04 -3.0876869E-06 1.9344523E-05 1.9947642E-03 -2.5201935E-03 20 4.0176507E-05 -1.2130456E-06 6.4881611E-06 7.3054051E-06 -5.6919802E-03 21 4.2282355E-05 -1.3086072E-06 7.8924217E-06 3.4771726E-06 -9.6977674E-04 Large component for kappa = -2 1 2 3 4 5 1 7.4579082E-07 4.1483406E-07 2.2477649E-07 1.1278837E-07 4.2914843E-08 2 3.8092576E-06 2.1202363E-06 1.1453156E-06 5.8056355E-07 2.2101467E-07 3 1.7999630E-05 1.0038755E-05 5.4398733E-06 2.7353866E-06 1.0409353E-06 4 7.9068230E-05 4.4197792E-05 2.3913294E-05 1.2106900E-05 4.6089413E-06 5 3.3540929E-04 1.8821090E-04 1.0211857E-04 5.1422074E-05 1.9571315E-05 6 1.3886482E-03 7.8275164E-04 4.2452498E-04 2.1490895E-04 8.1821434E-05 7 5.5345922E-03 3.1411365E-03 1.7090715E-03 8.6174469E-04 3.2805122E-04 8 2.0547316E-02 1.1784848E-02 6.4214423E-03 3.2538143E-03 1.2391522E-03 9 6.7335377E-02 3.9412143E-02 2.1620163E-02 1.0926663E-02 4.1617756E-03 10 1.8045321E-01 1.0932141E-01 6.0453873E-02 3.0771468E-02 1.1730197E-02 11 3.4620994E-01 2.2006369E-01 1.2360934E-01 6.2778048E-02 2.3944455E-02 12 3.7734655E-01 2.1372790E-01 1.1364371E-01 5.7681522E-02 2.1939152E-02 13 1.6038718E-01 -1.9321576E-01 -1.8435029E-01 -1.0882460E-01 -4.2774592E-02 14 9.6262394E-03 -6.0835383E-01 -5.6253198E-01 -3.2222998E-01 -1.2655566E-01 15 2.4810350E-03 -3.1531299E-01 -4.7548543E-02 1.2489487E-02 9.5185778E-03 16 -1.6938104E-03 -2.5386632E-02 7.7349060E-01 7.4947657E-01 3.2977846E-01 17 9.3330642E-04 -1.9019208E-03 3.9186435E-01 1.6802960E-01 4.6115600E-02 18 -4.5814926E-04 1.1205158E-03 1.8925612E-02 -8.8142471E-01 -5.6690340E-01 19 2.0305171E-04 -3.8910885E-04 3.0139513E-03 -3.8474840E-01 -1.5311818E-01 20 -7.4209248E-05 1.5149964E-04 -1.0120854E-03 -1.0117376E-02 6.9349621E-01 21 1.9571504E-05 -4.0112305E-05 2.7143032E-04 -1.9874501E-03 5.1567699E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2128863E-06 -6.7455399E-07 -3.6770124E-07 -1.8105075E-07 -6.8820588E-08 2 -6.6438440E-06 -3.6895122E-06 -1.9840948E-06 -1.0176790E-06 -3.8763890E-07 3 -2.9262509E-05 -1.6270639E-05 -8.8316045E-06 -4.4059976E-06 -1.6759324E-06 4 -1.1658821E-04 -6.4802299E-05 -3.4957462E-05 -1.7772737E-05 -6.7667972E-06 5 -4.2494558E-04 -2.3650008E-04 -1.2815621E-04 -6.4324764E-05 -2.4475467E-05 6 -1.4269805E-03 -7.9530485E-04 -4.2986927E-04 -2.1775639E-04 -8.2896369E-05 7 -4.3528404E-03 -2.4364996E-03 -1.3213244E-03 -6.6507228E-04 -2.5311462E-04 8 -1.1804505E-02 -6.6668797E-03 -3.6179754E-03 -1.8320514E-03 -6.9754399E-04 9 -2.7432292E-02 -1.5804939E-02 -8.6364372E-03 -4.3591399E-03 -1.6598896E-03 10 -5.1380354E-02 -3.0670827E-02 -1.6898983E-02 -8.5943534E-03 -3.2754905E-03 11 -6.8695192E-02 -4.3117079E-02 -2.4151737E-02 -1.2256352E-02 -4.6739503E-03 12 -5.2358420E-02 -2.9484544E-02 -1.5695478E-02 -7.9699685E-03 -3.0317966E-03 13 -1.5547933E-02 1.8108375E-02 1.7254289E-02 1.0183140E-02 4.0021956E-03 14 -6.6375989E-04 4.1027163E-02 3.7830773E-02 2.1658452E-02 8.5053403E-03 15 -1.1926132E-04 1.5102723E-02 2.3375698E-03 -5.3755608E-04 -4.2899312E-04 16 5.7417317E-05 8.6088682E-04 -2.6120881E-02 -2.5289115E-02 -1.1125831E-02 17 -2.2244166E-05 4.5922738E-05 -9.3715978E-03 -4.0249617E-03 -1.1080474E-03 18 7.5111561E-06 -1.8809406E-05 -3.1419984E-04 1.4630516E-02 9.4079891E-03 19 -2.1983447E-06 4.4088418E-06 -3.3726382E-05 4.2860312E-03 1.7057861E-03 20 4.9880705E-07 -1.1050628E-06 7.2710715E-06 7.2198552E-05 -4.9465182E-03 21 -7.4433484E-08 1.7944922E-07 -1.1859306E-06 8.5822457E-06 -2.2277832E-03 Large component for kappa = 2 1 2 3 4 1 6.6528238E-04 3.8874623E-04 1.8608389E-04 3.9373093E-05 2 1.2070212E-03 7.0632279E-04 3.3472562E-04 7.1162895E-05 3 5.6417433E-03 3.3224210E-03 1.5966268E-03 3.3763793E-04 4 2.0123654E-02 1.1918587E-02 5.6818057E-03 1.2069683E-03 5 7.0475048E-02 4.2378062E-02 2.0446068E-02 4.3303278E-03 6 1.9167371E-01 1.1689565E-01 5.6156043E-02 1.1941349E-02 7 3.5924954E-01 2.1600168E-01 1.0446015E-01 2.2102957E-02 8 3.7733003E-01 1.6279004E-01 6.5859089E-02 1.3697541E-02 9 1.6801364E-01 -2.3038213E-01 -1.6279311E-01 -3.7040061E-02 10 1.9538205E-02 -5.5164005E-01 -3.6983430E-01 -8.1641859E-02 11 9.0409167E-04 -3.1606635E-01 -3.7803219E-03 8.0205143E-03 12 -3.8263513E-04 -4.2374404E-02 5.9058782E-01 1.6906378E-01 13 1.0467381E-04 2.7040557E-04 4.6073953E-01 8.8079170E-02 14 -6.1088843E-05 -3.3657333E-04 7.8101695E-02 -1.9779990E-01 15 1.8256992E-05 9.2216823E-05 -1.9159540E-03 -4.9729988E-01 16 -4.7615930E-06 -2.3245979E-05 8.6842482E-04 -5.5169452E-01 Small component for kappa = 2 1 2 3 4 1 -2.3983375E-04 -1.4072591E-04 -6.7875081E-05 -1.4321532E-05 2 -5.8039835E-04 -3.3974048E-04 -1.6024934E-04 -3.4143748E-05 3 -2.0234803E-03 -1.1941212E-03 -5.7557776E-04 -1.2159050E-04 4 -6.0883668E-03 -3.6078742E-03 -1.7186872E-03 -3.6524564E-04 5 -1.5758125E-02 -9.4812000E-03 -4.5766343E-03 -9.6916552E-04 6 -3.1142046E-02 -1.9008151E-02 -9.1318596E-03 -1.9420487E-03 7 -4.1723377E-02 -2.5132889E-02 -1.2161451E-02 -2.5733831E-03 8 -3.1406581E-02 -1.3630167E-02 -5.5313996E-03 -1.1511738E-03 9 -9.9018703E-03 1.3716300E-02 9.6852171E-03 2.2036120E-03 10 -7.6994453E-04 2.3466190E-02 1.5734293E-02 3.4735192E-03 11 1.0530554E-05 9.6231173E-03 1.2638551E-04 -2.4110793E-04 12 2.0470402E-05 8.8936953E-04 -1.2520604E-02 -3.5841252E-03 13 5.5999837E-06 -7.1174998E-06 -6.6295233E-03 -1.2676821E-03 14 2.5326218E-06 1.4103302E-06 -7.0789289E-04 1.7952417E-03 15 7.1637335E-07 -8.6459112E-07 1.0873559E-05 2.7214835E-03 16 1.9593421E-07 -8.1620374E-08 -2.3931861E-06 1.5862316E-03 Large component for kappa = -3 1 2 3 4 1 1.2611095E-04 7.4273976E-05 3.5693412E-05 7.1730916E-06 2 5.0865716E-04 2.9931590E-04 1.3970894E-04 2.8391053E-05 3 2.8513917E-03 1.6884174E-03 8.0861758E-04 1.6283779E-04 4 1.3793016E-02 8.2078205E-03 3.8787013E-03 7.8564222E-04 5 5.6185625E-02 3.3921030E-02 1.6248830E-02 3.2807903E-03 6 1.7020057E-01 1.0454643E-01 4.9880336E-02 1.0109543E-02 7 3.4537458E-01 2.1115710E-01 1.0165673E-01 2.0528694E-02 8 3.9445474E-01 1.9036188E-01 8.1332115E-02 1.6263993E-02 9 1.9304240E-01 -1.7983702E-01 -1.3167831E-01 -2.8624503E-02 10 2.6128769E-02 -5.4830681E-01 -3.6757184E-01 -7.7505174E-02 11 1.0189455E-03 -3.5510350E-01 -6.6742383E-02 -7.6165025E-03 12 -3.2435278E-04 -5.4512347E-02 5.5696110E-01 1.4999241E-01 13 7.4970698E-05 6.5576634E-05 5.0460602E-01 1.0595999E-01 14 -5.5537665E-05 -4.6714107E-04 9.9745862E-02 -1.5463412E-01 15 1.5673900E-05 1.2514025E-04 -1.9187021E-03 -4.8414399E-01 16 -4.1606376E-06 -3.1539748E-05 1.1444951E-03 -5.9383769E-01 Small component for kappa = -3 1 2 3 4 1 -1.0518647E-04 -6.1785972E-05 -2.9847450E-05 -5.9841381E-06 2 -3.4024504E-04 -1.9937585E-04 -9.2660814E-05 -1.8851004E-05 3 -1.3569671E-03 -8.0046467E-04 -3.8347908E-04 -7.7175328E-05 4 -4.6861563E-03 -2.7777821E-03 -1.3108636E-03 -2.6552166E-04 5 -1.3353655E-02 -8.0337056E-03 -3.8456136E-03 -7.7631054E-04 6 -2.8416081E-02 -1.7400852E-02 -8.2955412E-03 -1.6811505E-03 7 -4.0747465E-02 -2.4856754E-02 -1.1961370E-02 -2.4152923E-03 8 -3.3185907E-02 -1.6014901E-02 -6.8481483E-03 -1.3696428E-03 9 -1.1591079E-02 1.0708136E-02 7.8403145E-03 1.7043663E-03 10 -1.1181825E-03 2.3357893E-02 1.5650823E-02 3.2998900E-03 11 -3.1018495E-05 1.0830864E-02 2.0415935E-03 2.3405800E-04 12 6.8355876E-06 1.1570985E-03 -1.1811915E-02 -3.1806943E-03 13 -1.0564197E-06 -8.3623584E-07 -7.2641568E-03 -1.5253029E-03 14 4.9514697E-07 4.2020850E-06 -9.0551190E-04 1.4035113E-03 15 -8.2449658E-08 -6.7135071E-07 1.0504345E-05 2.6495396E-03 16 1.1093759E-08 8.7268946E-08 -3.2914857E-06 1.7074289E-03 Large component for kappa = 3 1 2 1 9.2770223E-04 3.6210111E-04 2 3.7009021E-03 1.4510310E-03 3 2.0358354E-02 7.9928359E-03 4 7.4219923E-02 2.9288351E-02 5 2.0156790E-01 7.9338878E-02 6 3.6329046E-01 1.3471811E-01 7 3.8194464E-01 1.0218782E-01 8 1.9066167E-01 -1.2489024E-01 9 3.2579409E-02 -3.8859265E-01 10 1.2195814E-03 -4.3267040E-01 11 4.3522268E-04 -2.6074740E-01 12 5.6751202E-05 -7.0729397E-02 Small component for kappa = 3 1 2 1 -2.7963012E-04 -1.0916144E-04 2 -8.9619745E-04 -3.5135385E-04 3 -3.5385509E-03 -1.3894414E-03 4 -9.2588965E-03 -3.6538321E-03 5 -1.7995314E-02 -7.0848352E-03 6 -2.3121294E-02 -8.5777405E-03 7 -1.7257237E-02 -4.6219916E-03 8 -6.0980167E-03 3.9939557E-03 9 -7.2072864E-04 8.6480577E-03 10 -1.7139025E-05 6.4629841E-03 11 -3.7896862E-06 2.4948737E-03 12 -2.8667588E-07 4.0983625E-04 Large component for kappa = -4 1 2 1 6.2099208E-04 2.3835101E-04 2 3.0492969E-03 1.1725563E-03 3 1.7856041E-02 6.8905090E-03 4 6.9186583E-02 2.6798530E-02 5 1.9351699E-01 7.4964321E-02 6 3.5796587E-01 1.3116596E-01 7 3.8806045E-01 1.0628087E-01 8 2.0017803E-01 -1.0915517E-01 9 3.5986608E-02 -3.7559512E-01 10 1.3914432E-03 -4.3429891E-01 11 4.8421908E-04 -2.7797328E-01 12 7.5019578E-05 -8.7624115E-02 Small component for kappa = -4 1 2 1 -2.2511188E-04 -8.6350203E-05 2 -7.8224449E-04 -3.0058551E-04 3 -3.2135297E-03 -1.2393697E-03 4 -8.7465836E-03 -3.3861226E-03 5 -1.7403529E-02 -6.7390773E-03 6 -2.2864282E-02 -8.3757009E-03 7 -1.7575622E-02 -4.8144464E-03 8 -6.4175165E-03 3.4934219E-03 9 -8.0158711E-04 8.3620238E-03 10 -2.0878753E-05 6.4889802E-03 11 -4.6037992E-06 2.6601181E-03 12 -4.4386692E-07 5.0786326E-04 Lr. Basis set ATOMIC WEIGHT = 260.0 WEIGHTED AVERAGE ENERGY (A.U.) -3.770804545159D+04 Family set (25,21,16:9,12:10) -3.770801055971E+04 34.9 mH s 5.427220113E+07 1.427683309E+07 4.749869527E+06 1.721784705E+06 6.671623754E+05 2.679737341E+05 1.105683958E+05 4.613232651E+04 1.928555162E+04 8.103690008E+03 3.462812086E+03 1.517064720E+03 6.811817531E+02 3.189709676E+02 1.551048551E+02 7.773793299E+01 3.934841136E+01 1.994890808E+01 1.020721534E+01 4.951246244E+00 2.276084495E+00 8.989890536E-01 3.233823259E-01 8.835995204E-02 3.218614075E-02 p 3.180810330E+07 7.323396610E+06 1.943961218E+06 5.681708139E+05 1.790259835E+05 6.015166520E+04 2.146549466E+04 8.140349783E+03 3.283131528E+03 1.403675267E+03 6.310411686E+02 2.957223753E+02 1.415739604E+02 7.047322198E+01 3.526247591E+01 1.767339290E+01 8.844317748E+00 4.272711520E+00 1.922620015E+00 7.873251759E-01 2.863756225E-01 d 1.928555162E+04 8.103690008E+03 3.462812086E+03 1.517064720E+03 6.811817531E+02 3.189709676E+02 1.551048551E+02 7.773793299E+01 3.934841136E+01 1.994890808E+01 1.020721534E+01 4.951246244E+00 2.276084495E+00 8.989890536E-01 3.233823259E-01 8.835995204E-02 d 1.928555162E+04 8.103690008E+03 3.462812086E+03 1.517064720E+03 6.811817531E+02 3.189709676E+02 1.551048551E+02 7.773793299E+01 3.934841136E+01 1.994890808E+01 1.020721534E+01 4.951246244E+00 2.276084495E+00 8.989890536E-01 3.233823259E-01 8.835995204E-02 f 1.403675267E+03 6.310411686E+02 2.957223753E+02 1.415739604E+02 7.047322198E+01 3.526247591E+01 1.767339290E+01 8.844317748E+00 4.272711520E+00 1.922620015E+00 7.873251759E-01 2.863756225E-01 Large component for kappa = -1 1 2 3 4 5 1 9.1337170E-04 4.0292831E-04 1.9909713E-04 1.0574122E-04 5.5213267E-05 2 2.0863027E-03 9.2563310E-04 4.5781479E-04 2.4323456E-04 1.2699745E-04 3 4.0140837E-03 1.7924007E-03 8.8761374E-04 4.7164707E-04 2.4633402E-04 4 7.1735002E-03 3.2367837E-03 1.6055740E-03 8.5375459E-04 4.4580542E-04 5 1.2776375E-02 5.8381082E-03 2.9029511E-03 1.5439494E-03 8.0675126E-04 6 2.2677461E-02 1.0551455E-02 5.2613049E-03 2.8018844E-03 1.4633202E-03 7 4.0931391E-02 1.9456840E-02 9.7418069E-03 5.1892919E-03 2.7136122E-03 8 7.5272379E-02 3.6829703E-02 1.8522861E-02 9.8885739E-03 5.1660947E-03 9 1.3757492E-01 6.9803172E-02 3.5368565E-02 1.8892056E-02 9.8918825E-03 10 2.2970606E-01 1.2309578E-01 6.2981076E-02 3.3793985E-02 1.7665678E-02 11 3.0106899E-01 1.7084518E-01 8.8528259E-02 4.7491559E-02 2.4952772E-02 12 2.3023314E-01 9.3982294E-02 4.0762803E-02 2.0929786E-02 1.0572138E-02 13 5.9239632E-02 -2.7414480E-01 -2.2845330E-01 -1.3968479E-01 -7.5248463E-02 14 9.8425817E-04 -5.7433952E-01 -5.9271528E-01 -3.8224869E-01 -2.1323715E-01 15 3.2170256E-04 -2.6635235E-01 -1.8059814E-01 -1.1046663E-01 -5.5251243E-02 16 -1.1075280E-04 -1.6433831E-02 8.1751481E-01 9.8419569E-01 6.4049750E-01 17 -1.2619345E-05 -1.4412458E-03 5.1212066E-01 6.7330049E-01 5.0464790E-01 18 3.6759252E-05 8.2570907E-04 2.6206957E-02 -1.0434290E+00 -1.2579104E+00 19 -2.5257950E-05 -3.0220299E-04 7.0819667E-03 -6.2362943E-01 -8.8459672E-01 20 1.3920593E-05 1.1490340E-04 -3.4549653E-03 -1.4722869E-02 1.3052003E+00 21 -6.6340505E-06 -5.1110960E-05 1.3249496E-03 -5.6530596E-03 5.1293194E-01 22 2.5018984E-06 1.7841097E-05 -4.8554816E-04 1.8984818E-03 -6.1783949E-03 23 -8.9071288E-07 -5.9015712E-06 1.7887922E-04 -6.4743673E-04 5.1584809E-03 24 3.2790705E-07 2.1715447E-06 -6.4750406E-05 2.3971545E-04 -1.8156676E-03 25 -1.1753185E-07 -7.7613970E-07 2.3201716E-05 -8.5937010E-05 6.5009583E-04 6 7 1 2.4932485E-05 6.7529751E-06 2 5.7347747E-05 1.5530754E-05 3 1.1124246E-04 3.0132654E-05 4 2.0131856E-04 5.4515205E-05 5 3.6435970E-04 9.8710753E-05 6 6.6085840E-04 1.7892367E-04 7 1.2257814E-03 3.3216829E-04 8 2.3333707E-03 6.3158497E-04 9 4.4696279E-03 1.2116874E-03 10 7.9809631E-03 2.1590009E-03 11 1.1282836E-02 3.0638624E-03 12 4.7406914E-03 1.2618975E-03 13 -3.4288066E-02 -9.2406026E-03 14 -9.7917219E-02 -2.6752213E-02 15 -2.4753718E-02 -6.2643413E-03 16 3.0686012E-01 8.2841812E-02 17 2.5321858E-01 7.1957210E-02 18 -7.1282165E-01 -2.0450233E-01 19 -5.4616234E-01 -1.4736139E-01 20 1.2733915E+00 3.7376916E-01 21 4.6784082E-01 1.7473418E-01 22 -1.1632137E+00 -5.4484537E-01 23 -3.6267371E-01 -2.8934019E-01 24 2.5939259E-02 8.0014811E-01 25 -9.2116924E-03 4.4408849E-01 Small component for kappa = -1 1 2 3 4 5 1 -9.0992674E-04 -3.9994584E-04 -1.9751455E-04 -1.0486701E-04 -5.4766430E-05 2 -2.9852290E-03 -1.3128637E-03 -6.4825802E-04 -3.4432981E-04 -1.7972037E-04 3 -5.5935901E-03 -2.4617705E-03 -1.2161400E-03 -6.4565207E-04 -3.3725443E-04 4 -1.0007879E-02 -4.4130695E-03 -2.1798866E-03 -1.1582297E-03 -6.0439319E-04 5 -1.6631648E-02 -7.3443954E-03 -3.6310157E-03 -1.9276927E-03 -1.0072439E-03 6 -2.7176536E-02 -1.2052777E-02 -5.9597382E-03 -3.1680939E-03 -1.6528957E-03 7 -4.3073942E-02 -1.9200430E-02 -9.5122263E-03 -5.0517920E-03 -2.6406612E-03 8 -6.6758575E-02 -3.0138000E-02 -1.4958167E-02 -7.9608629E-03 -4.1537330E-03 9 -9.7391418E-02 -4.4927678E-02 -2.2432117E-02 -1.1935525E-02 -6.2443390E-03 10 -1.2323306E-01 -5.9521975E-02 -2.9999672E-02 -1.6039560E-02 -8.3743617E-03 11 -1.1717067E-01 -6.0008735E-02 -3.0744641E-02 -1.6448706E-02 -8.6366932E-03 12 -6.3088173E-02 -2.4669637E-02 -1.1164401E-02 -5.8215486E-03 -2.9649161E-03 13 -1.1222458E-02 4.3598619E-02 3.5526544E-02 2.1623641E-02 1.1629278E-02 14 -1.3371166E-04 6.5442961E-02 6.6274573E-02 4.2589681E-02 2.3735896E-02 15 -2.3421216E-05 2.1437762E-02 1.4703775E-02 9.1488371E-03 4.6317258E-03 16 1.7646241E-06 9.4343712E-04 -4.5541878E-02 -5.4554805E-02 -3.5460506E-02 17 4.4548466E-06 5.5730334E-05 -2.0428231E-02 -2.6803720E-02 -2.0092115E-02 18 -3.8412454E-06 -2.1795840E-05 -7.3913943E-04 2.9447226E-02 3.5448598E-02 19 2.1729048E-06 4.9996359E-06 -1.4696043E-04 1.2612772E-02 1.7880762E-02 20 -1.0092289E-06 -1.0154011E-06 5.0341176E-05 2.0779080E-04 -1.8355023E-02 21 4.0570775E-07 2.2081664E-07 -1.3314171E-05 5.3819529E-05 -4.8930255E-03 22 -1.3960046E-07 -6.3859810E-09 3.1439111E-06 -1.1327636E-05 3.7176296E-05 23 4.7938144E-08 -1.5736014E-08 -7.2416505E-07 2.3051126E-06 -1.8593533E-05 24 -1.6951437E-08 9.6178932E-09 1.5057979E-07 -4.4140107E-07 3.4290549E-06 25 6.4185064E-09 -4.4274453E-09 -3.7308982E-08 9.3821958E-08 -7.4378106E-07 6 7 1 -2.4731226E-05 -6.6997765E-06 2 -8.1150451E-05 -2.1972504E-05 3 -1.5230084E-04 -4.1265217E-05 4 -2.7289798E-04 -7.3873536E-05 5 -4.5488578E-04 -1.2327857E-04 6 -7.4630932E-04 -2.0197939E-04 7 -1.1926511E-03 -3.2329123E-04 8 -1.8755611E-03 -5.0750274E-04 9 -2.8208068E-03 -7.6483825E-04 10 -3.7822150E-03 -1.0229528E-03 11 -3.9045169E-03 -1.0603275E-03 12 -1.3321776E-03 -3.5556202E-04 13 5.2969799E-03 1.4269752E-03 14 1.0896614E-02 2.9770686E-03 15 2.0822105E-03 5.2976760E-04 16 -1.6983962E-02 -4.5846930E-03 17 -1.0081431E-02 -2.8642767E-03 18 2.0080339E-02 5.7606853E-03 19 1.1041534E-02 2.9795392E-03 20 -1.7901670E-02 -5.2543064E-03 21 -4.4622232E-03 -1.6665252E-03 22 6.9702595E-03 3.2646326E-03 23 1.3034355E-03 1.0398508E-03 24 -4.8722250E-05 -1.5031194E-03 25 1.0441083E-05 -5.0350329E-04 Large component for kappa = 1 1 2 3 4 5 1 3.3559778E-04 1.7607418E-04 9.3759036E-05 4.7913801E-05 2.0171321E-05 2 9.8060088E-04 5.1456123E-04 2.7401101E-04 1.4003580E-04 5.8953563E-05 3 2.1766638E-03 1.1426526E-03 6.0854998E-04 3.1099379E-04 1.3092774E-04 4 4.4267010E-03 2.3254456E-03 1.2386715E-03 6.3311345E-04 2.6653650E-04 5 8.7139337E-03 4.5854469E-03 2.4436493E-03 1.2489052E-03 5.2581847E-04 6 1.7092686E-02 9.0257769E-03 4.8139008E-03 2.4618263E-03 1.0364692E-03 7 3.4181320E-02 1.8189727E-02 9.7220462E-03 4.9712368E-03 2.0935495E-03 8 7.0323647E-02 3.7929814E-02 2.0338535E-02 1.0422086E-02 4.3890506E-03 9 1.4420552E-01 7.9638831E-02 4.2980928E-02 2.2019645E-02 9.2807054E-03 10 2.6574776E-01 1.5087795E-01 8.1978422E-02 4.2222062E-02 1.7792693E-02 11 3.6372193E-01 2.0459928E-01 1.1070272E-01 5.6527778E-02 2.3841656E-02 12 2.6968196E-01 4.6299161E-02 2.4835140E-04 -3.1267188E-03 -1.8083771E-03 13 6.6362661E-02 -4.0987199E-01 -3.5144712E-01 -2.0623938E-01 -8.9381702E-02 14 1.4276169E-03 -5.3304794E-01 -4.5028617E-01 -2.5374192E-01 -1.1030934E-01 15 3.6554597E-04 -1.5334664E-01 3.3226938E-01 3.1010757E-01 1.5167403E-01 16 -2.2071921E-04 -5.1722464E-03 7.3829628E-01 7.3533960E-01 3.6244036E-01 17 6.8235796E-05 -4.3888427E-04 1.8291568E-01 -3.2061072E-01 -2.5324756E-01 18 -1.9738093E-05 1.9263390E-04 4.6812992E-03 -8.3126518E-01 -6.2271957E-01 19 1.0239702E-05 -8.3934048E-06 -1.5585019E-04 -1.7380959E-01 2.3855136E-01 20 -3.2477664E-06 2.4790029E-06 1.5298566E-04 -9.9261397E-04 7.9654303E-01 21 8.1880703E-07 -2.0269860E-07 -5.1089328E-05 -6.0402153E-04 2.1865737E-01 Small component for kappa = 1 1 2 3 4 5 1 -1.3831570E-04 -7.2626615E-05 -3.8683409E-05 -1.9764449E-05 -8.3212366E-06 2 -4.3869985E-04 -2.3052205E-04 -1.2279143E-04 -6.2778331E-05 -2.6427985E-05 3 -1.0046253E-03 -5.2890005E-04 -2.8190614E-04 -1.4404024E-04 -6.0648403E-05 4 -2.0892068E-03 -1.1023758E-03 -5.8778759E-04 -3.0066431E-04 -1.2657482E-04 5 -4.1754866E-03 -2.2130634E-03 -1.1816304E-03 -6.0388386E-04 -2.5430908E-04 6 -8.1974513E-03 -4.3681729E-03 -2.3347378E-03 -1.1954155E-03 -5.0330510E-04 7 -1.5788222E-02 -8.4920029E-03 -4.5512481E-03 -2.3276190E-03 -9.8052154E-04 8 -2.9175626E-02 -1.5890147E-02 -8.5395230E-03 -4.3807303E-03 -1.8449624E-03 9 -4.9201756E-02 -2.7413592E-02 -1.4826927E-02 -7.5976026E-03 -3.2028665E-03 10 -6.9009343E-02 -3.9554841E-02 -2.1537338E-02 -1.1102071E-02 -4.6789091E-03 11 -6.8202853E-02 -3.8986376E-02 -2.1186866E-02 -1.0829275E-02 -4.5690478E-03 12 -3.4798769E-02 -6.1108243E-03 -8.7967605E-05 3.7096737E-04 2.2063230E-04 13 -4.5492108E-03 3.9628097E-02 3.3744804E-02 1.9777303E-02 8.5687214E-03 14 1.0350233E-03 3.6594603E-02 3.0887033E-02 1.7416456E-02 7.5724128E-03 15 6.8784640E-04 7.4482280E-03 -1.5935738E-02 -1.4885379E-02 -7.2816993E-03 16 4.0329356E-04 1.6632224E-04 -2.5269988E-02 -2.5182815E-02 -1.2414316E-02 17 2.5754128E-04 1.4219913E-06 -4.3992163E-03 7.7760937E-03 6.1366184E-03 18 1.4489857E-04 -7.7315497E-06 -5.2182658E-05 1.4024422E-02 1.0503127E-02 19 1.0530797E-04 -3.5613459E-06 2.0873315E-05 1.9683334E-03 -2.6957036E-03 20 4.2353690E-05 -1.3688290E-06 6.6936025E-06 7.8043410E-06 -5.7654012E-03 21 4.3670412E-05 -1.4675748E-06 8.1937325E-06 3.2237803E-06 -9.5359624E-04 Large component for kappa = -2 1 2 3 4 5 1 7.6544021E-07 4.2679563E-07 2.3189889E-07 1.1679858E-07 4.4218582E-08 2 3.8656740E-06 2.1571852E-06 1.1684068E-06 5.9452321E-07 2.2533037E-07 3 1.8103445E-05 1.0121291E-05 5.4996959E-06 2.7758895E-06 1.0511891E-06 4 7.8856618E-05 4.4191335E-05 2.3974457E-05 1.2183811E-05 4.6173419E-06 5 3.3201241E-04 1.8676134E-04 1.0161035E-04 5.1359826E-05 1.9453302E-05 6 1.3658893E-03 7.7187982E-04 4.1976796E-04 2.1330522E-04 8.0842171E-05 7 5.4217202E-03 3.0846542E-03 1.6829580E-03 8.5179915E-04 3.2271082E-04 8 2.0107871E-02 1.1560619E-02 6.3163040E-03 3.2126425E-03 1.2178969E-03 9 6.6032167E-02 3.8727079E-02 2.1300729E-02 1.0806041E-02 4.0961177E-03 10 1.7783972E-01 1.0790224E-01 5.9818648E-02 3.0561812E-02 1.1597352E-02 11 3.4400043E-01 2.1886576E-01 1.2323353E-01 6.2825239E-02 2.3845697E-02 12 3.7952446E-01 2.1659771E-01 1.1576218E-01 5.8999579E-02 2.2352337E-02 13 1.6411236E-01 -1.8612382E-01 -1.7964323E-01 -1.0670157E-01 -4.1803845E-02 14 1.0303549E-02 -6.0847005E-01 -5.6427930E-01 -3.2477817E-01 -1.2690849E-01 15 2.5098913E-03 -3.2018378E-01 -5.6115091E-02 7.1020334E-03 7.1537961E-03 16 -1.7205606E-03 -2.6072015E-02 7.7478580E-01 7.5589996E-01 3.3183154E-01 17 9.5218814E-04 -1.9593310E-03 3.9471362E-01 1.6896024E-01 4.4713347E-02 18 -4.6757725E-04 1.1574612E-03 1.9089324E-02 -8.8372728E-01 -5.6409034E-01 19 2.0638769E-04 -4.0352160E-04 3.0506333E-03 -3.8370739E-01 -1.5244589E-01 20 -7.5032894E-05 1.5627531E-04 -1.0095956E-03 -1.0195284E-02 6.9185838E-01 21 1.9668479E-05 -4.1109338E-05 2.7003537E-04 -1.9299491E-03 5.1743700E-01 Small component for kappa = -2 1 2 3 4 5 1 -1.2313674E-06 -6.8629050E-07 -3.7520842E-07 -1.8539943E-07 -7.0042262E-08 2 -6.7008059E-06 -3.7314670E-06 -2.0118065E-06 -1.0359524E-06 -3.9313055E-07 3 -2.9297600E-05 -1.6328180E-05 -8.8880082E-06 -4.4503526E-06 -1.6837653E-06 4 -1.1608700E-04 -6.4693343E-05 -3.4991066E-05 -1.7858583E-05 -6.7707103E-06 5 -4.2157428E-04 -2.3519011E-04 -1.2780026E-04 -6.4384821E-05 -2.4376169E-05 6 -1.4129879E-03 -7.8949319E-04 -4.2787141E-04 -2.1757072E-04 -8.2456662E-05 7 -4.3109952E-03 -2.4186967E-03 -1.3152388E-03 -6.6449635E-04 -2.5167008E-04 8 -1.1717651E-02 -6.6324582E-03 -3.6087738E-03 -1.8342798E-03 -6.9522261E-04 9 -2.7341041E-02 -1.5779634E-02 -8.6448044E-03 -4.3797541E-03 -1.6597158E-03 10 -5.1507497E-02 -3.0784197E-02 -1.7002446E-02 -8.6790306E-03 -3.2927370E-03 11 -6.9437860E-02 -4.3611213E-02 -2.4485555E-02 -1.2472662E-02 -4.7332141E-03 12 -5.3556485E-02 -3.0378512E-02 -1.6252414E-02 -8.2866216E-03 -3.1398292E-03 13 -1.6175986E-02 1.7709313E-02 1.7073251E-02 1.0139019E-02 3.9719866E-03 14 -7.2179954E-04 4.1681845E-02 3.8543452E-02 2.2171559E-02 8.6625551E-03 15 -1.2263031E-04 1.5574645E-02 2.7910232E-03 -2.8276971E-04 -3.2028635E-04 16 5.9301483E-05 8.9791210E-04 -2.6570563E-02 -2.5900999E-02 -1.1368490E-02 17 -2.3091538E-05 4.8103302E-05 -9.5890228E-03 -4.1115672E-03 -1.0917922E-03 18 7.8072877E-06 -1.9763990E-05 -3.2200914E-04 1.4904215E-02 9.5115232E-03 19 -2.2770929E-06 4.6530035E-06 -3.4677462E-05 4.3418123E-03 1.7250627E-03 20 5.1447278E-07 -1.1601358E-06 7.3626427E-06 7.3844687E-05 -5.0084960E-03 21 -7.6254004E-08 1.8678322E-07 -1.1926914E-06 8.4215922E-06 -2.2592088E-03 Large component for kappa = 2 1 2 3 4 1 6.7703969E-04 3.9710087E-04 1.9108268E-04 3.9421774E-05 2 1.2205693E-03 7.1681959E-04 3.4164729E-04 7.0812349E-05 3 5.6932985E-03 3.3655451E-03 1.6257744E-03 3.3522914E-04 4 2.0232643E-02 1.2026965E-02 5.7656206E-03 1.1941146E-03 5 7.0739762E-02 4.2698835E-02 2.0710759E-02 4.2769433E-03 6 1.9216176E-01 1.1760353E-01 5.6811557E-02 1.1778656E-02 7 3.5972817E-01 2.1700701E-01 1.0548377E-01 2.1761929E-02 8 3.7707298E-01 1.6218324E-01 6.5672659E-02 1.3301192E-02 9 1.6723248E-01 -2.3391576E-01 -1.6654833E-01 -3.6961349E-02 10 1.9132801E-02 -5.5326945E-01 -3.7330226E-01 -8.0381658E-02 11 9.1910659E-04 -3.1198310E-01 5.1156886E-03 1.0250014E-02 12 -4.0994125E-04 -4.0882269E-02 5.9644703E-01 1.6635087E-01 13 1.0893382E-04 1.6166219E-04 4.5427723E-01 8.2287062E-02 14 -6.3236318E-05 -3.0676220E-04 7.4457248E-02 -1.9907847E-01 15 1.8746822E-05 7.9371789E-05 -1.9852391E-03 -4.9246919E-01 16 -4.8821327E-06 -2.0131985E-05 8.4350182E-04 -5.5780867E-01 Small component for kappa = 2 1 2 3 4 1 -2.4449218E-04 -1.4402262E-04 -6.9816326E-05 -1.4364359E-05 2 -5.8963465E-04 -3.4636958E-04 -1.6433350E-04 -3.4134888E-05 3 -2.0538497E-03 -1.2167876E-03 -5.8953585E-04 -1.2143529E-04 4 -6.1737547E-03 -3.6719048E-03 -1.7590354E-03 -3.6446310E-04 5 -1.5974274E-02 -9.6480754E-03 -4.6820534E-03 -9.6675216E-04 6 -3.1556746E-02 -1.9329177E-02 -9.3380187E-03 -1.9362370E-03 7 -4.2241984E-02 -2.5531088E-02 -1.2417637E-02 -2.5619564E-03 8 -3.1736383E-02 -1.3734306E-02 -5.5796444E-03 -1.1308620E-03 9 -9.9623182E-03 1.4081520E-02 1.0018662E-02 2.2233422E-03 10 -7.5999847E-04 2.3806061E-02 1.6064651E-02 3.4592866E-03 11 1.1048844E-05 9.6112914E-03 -1.4574428E-04 -3.1260613E-04 12 2.1596895E-05 8.6827937E-04 -1.2804620E-02 -3.5711857E-03 13 5.7959765E-06 -5.7404750E-06 -6.6133134E-03 -1.1982520E-03 14 2.6332567E-06 1.1021309E-06 -6.8041487E-04 1.8219628E-03 15 7.3047690E-07 -8.0789284E-07 1.1299566E-05 2.7033878E-03 16 1.9728028E-07 -9.2095896E-08 -2.3152197E-06 1.6006269E-03 Large component for kappa = -3 1 2 3 4 1 1.2598434E-04 7.4514515E-05 3.5983137E-05 7.0390401E-06 2 5.0686402E-04 2.9937384E-04 1.4050975E-04 2.7779530E-05 3 2.8425354E-03 1.6901988E-03 8.1350672E-04 1.5945285E-04 4 1.3761586E-02 8.2210447E-03 3.9057161E-03 7.6980258E-04 5 5.6129941E-02 3.4025507E-02 1.6382568E-02 3.2193044E-03 6 1.7021148E-01 1.0495480E-01 5.0342625E-02 9.9288519E-03 7 3.4560310E-01 2.1212586E-01 1.0264175E-01 2.0173364E-02 8 3.9464385E-01 1.9065509E-01 8.1738026E-02 1.5894929E-02 9 1.9276681E-01 -1.8218811E-01 -1.3441630E-01 -2.8436859E-02 10 2.5789990E-02 -5.5057497E-01 -3.7169725E-01 -7.6326921E-02 11 1.0373673E-03 -3.5179996E-01 -5.9997867E-02 -5.6469905E-03 12 -3.5607294E-04 -5.2945028E-02 5.6342698E-01 1.4747045E-01 13 8.0497156E-05 -6.4934327E-05 4.9951587E-01 1.0071023E-01 14 -5.8520362E-05 -4.2952572E-04 9.5992954E-02 -1.5587461E-01 15 1.6422533E-05 1.0868670E-04 -2.0764275E-03 -4.7942767E-01 16 -4.3489479E-06 -2.7570321E-05 1.1269029E-03 -5.9971630E-01 Small component for kappa = -3 1 2 3 4 1 -1.0563538E-04 -6.2318026E-05 -3.0249957E-05 -5.9039532E-06 2 -3.4191944E-04 -2.0107674E-04 -9.3965980E-05 -1.8597432E-05 3 -1.3659435E-03 -8.0908028E-04 -3.8952884E-04 -7.6302610E-05 4 -4.7254560E-03 -2.8117333E-03 -1.3339390E-03 -2.6291435E-04 5 -1.3488914E-02 -8.1475021E-03 -3.9200109E-03 -7.7015732E-04 6 -2.8739391E-02 -1.7665118E-02 -8.4663042E-03 -1.6696082E-03 7 -4.1239829E-02 -2.5254520E-02 -1.2214337E-02 -2.4004182E-03 8 -3.3581844E-02 -1.6223433E-02 -6.9615096E-03 -1.3539771E-03 9 -1.1705414E-02 1.0968843E-02 8.0923095E-03 1.7120101E-03 10 -1.1165729E-03 2.3725000E-02 1.6008824E-02 3.2871653E-03 11 -3.1945439E-05 1.0857982E-02 1.8582871E-03 1.7616175E-04 12 7.5988228E-06 1.1380527E-03 -1.2100200E-02 -3.1667638E-03 13 -1.1471675E-06 1.0614220E-06 -7.2755238E-03 -1.4667986E-03 14 5.2582020E-07 3.8911129E-06 -8.7873935E-04 1.4266073E-03 15 -8.6539632E-08 -5.8255567E-07 1.1403677E-05 2.6318496E-03 16 1.1539566E-08 7.5573168E-08 -3.2346748E-06 1.7209076E-03 Large component for kappa = 3 1 2 1 9.1250493E-04 3.5948942E-04 2 3.6570126E-03 1.4480696E-03 3 2.0159687E-02 7.9900704E-03 4 7.3897183E-02 2.9449924E-02 5 2.0171283E-01 8.0161387E-02 6 3.6450455E-01 1.3646741E-01 7 3.8265370E-01 1.0240106E-01 8 1.8899539E-01 -1.3011547E-01 9 3.1260428E-02 -3.9378910E-01 10 6.7977009E-04 -4.3074465E-01 11 1.0730476E-04 -2.5553528E-01 12 -2.5686016E-05 -6.7006736E-02 Small component for kappa = 3 1 2 1 -2.7802131E-04 -1.0953747E-04 2 -8.9814316E-04 -3.5562680E-04 3 -3.5569854E-03 -1.4099489E-03 4 -9.3623432E-03 -3.7312827E-03 5 -1.8286014E-02 -7.2687495E-03 6 -2.3553200E-02 -8.8221225E-03 7 -1.7556380E-02 -4.7035067E-03 8 -6.1395912E-03 4.2265062E-03 9 -7.0230958E-04 8.9041689E-03 10 -9.1727566E-06 6.5355304E-03 11 -6.5223812E-07 2.4814805E-03 12 1.9531038E-07 3.9239485E-04 Large component for kappa = -4 1 2 1 6.0407129E-04 2.3380648E-04 2 2.9956148E-03 1.1623914E-03 3 1.7619074E-02 6.8579557E-03 4 6.8752977E-02 2.6871607E-02 5 1.9346937E-01 7.5609040E-02 6 3.5907107E-01 1.3274862E-01 7 3.8897782E-01 1.0667849E-01 8 1.9870416E-01 -1.1376796E-01 9 3.4666116E-02 -3.8056224E-01 10 8.2925940E-04 -4.3279456E-01 11 1.2504799E-04 -2.7362031E-01 12 -3.1044483E-05 -8.4067905E-02 Small component for kappa = -4 1 2 1 -2.2248806E-04 -8.6056665E-05 2 -7.8103185E-04 -3.0284406E-04 3 -3.2221973E-03 -1.2534388E-03 4 -8.8312161E-03 -3.4497542E-03 5 -1.7671286E-02 -6.9031781E-03 6 -2.3287952E-02 -8.6071588E-03 7 -1.7890613E-02 -4.9075712E-03 8 -6.4709044E-03 3.6984241E-03 9 -7.8457978E-04 8.6085491E-03 10 -1.2677406E-05 6.5683939E-03 11 -1.1835582E-06 2.6575507E-03 12 1.7258862E-07 4.9244406E-04