!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! 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 * * Rb -- Xe * ************************************************ Rb. Basis set. ATOMIC WEIGHT = 85.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -2.979805029346D+03 Family set (20,16,9:9) -2.979801174098E+03 3.8 mH s 1.826091217E+07 2.377412407E+06 4.656763191E+05 1.148478406E+05 3.325350148E+04 1.084342806E+04 3.874106477E+03 1.485960350E+03 6.022219297E+02 2.549608647E+02 1.110532233E+02 4.752578210E+01 2.166164769E+01 9.881670021E+00 4.435036594E+00 1.953932124E+00 7.716867876E-01 2.907957339E-01 3.598023090E-02 1.916232885E-02 p 2.238552243E+05 3.375394823E+04 7.967121308E+03 2.451162969E+03 8.941430017E+02 3.651049108E+02 1.613721568E+02 7.531060627E+01 3.649612255E+01 1.806154236E+01 8.719019229E+00 4.193095443E+00 2.010466248E+00 8.354884227E-01 3.512964525E-01 1.399178120E-01 d 6.022219297E+02 2.549608647E+02 1.110532233E+02 4.752578210E+01 2.166164769E+01 9.881670021E+00 4.435036594E+00 1.953932124E+00 7.716867876E-01 Large component for kappa = -1 1 2 3 4 5 1 3.5814175E-05 1.1685227E-05 4.7492843E-06 1.6067044E-06 3.4436501E-07 2 1.4988854E-04 4.9077814E-05 1.9954589E-05 6.7504542E-06 1.4452227E-06 3 5.5729333E-04 1.8319657E-04 7.4534730E-05 2.5221653E-05 5.4105265E-06 4 1.9694342E-03 6.5069622E-04 2.6485621E-04 8.9604379E-05 1.9161171E-05 5 6.6412836E-03 2.2061497E-03 8.9891032E-04 3.0429361E-04 6.5373826E-05 6 2.1008895E-02 7.0623524E-03 2.8808563E-03 9.7482179E-04 2.0811511E-04 7 6.0777969E-02 2.0938277E-02 8.5741816E-03 2.9053422E-03 6.2543222E-04 8 1.5337309E-01 5.6206887E-02 2.3191164E-02 7.8601441E-03 1.6743746E-03 9 3.0525546E-01 1.2811558E-01 5.3926665E-02 1.8361100E-02 3.9687529E-03 10 3.8367789E-01 2.1510347E-01 9.4285063E-02 3.2245663E-02 6.8220715E-03 11 1.9689989E-01 1.3371677E-01 6.3177700E-02 2.2057723E-02 4.9974064E-03 12 1.5085443E-02 -3.7098040E-01 -2.2426774E-01 -8.1444770E-02 -1.8298723E-02 13 1.8679331E-03 -6.3253067E-01 -5.6281427E-01 -2.1580900E-01 -4.5052596E-02 14 -1.3346097E-03 -1.7861611E-01 -6.1668687E-02 -2.3811977E-02 -9.4360529E-03 15 7.5761112E-04 -5.8765471E-03 8.1192388E-01 4.5196374E-01 1.1191244E-01 16 -4.1238622E-04 -8.7778633E-04 4.4395858E-01 4.8627110E-01 1.0144671E-01 17 1.6923876E-04 1.1007422E-04 4.6481950E-03 -5.9655437E-01 -1.3484268E-01 18 -5.1587921E-05 3.7958416E-05 4.4362177E-03 -7.4980157E-01 -3.7879251E-01 19 1.6545737E-05 -4.0126623E-06 -1.1603444E-03 -3.8538951E-02 4.5157660E-01 20 -1.0263570E-05 2.5654747E-06 7.2210791E-04 1.9115155E-02 6.5596967E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.0907427E-04 -3.5500468E-05 -1.4424808E-05 -4.8801397E-06 -1.0468228E-06 2 -4.0866869E-04 -1.3307800E-04 -5.4066144E-05 -1.8286292E-05 -3.9114099E-06 3 -1.1377898E-03 -3.7051004E-04 -1.5056823E-04 -5.0944886E-05 -1.0937859E-05 4 -2.7664042E-03 -9.0258438E-04 -3.6676444E-04 -1.2403943E-04 -2.6504766E-05 5 -6.0761320E-03 -1.9884463E-03 -8.0866675E-04 -2.7367487E-04 -5.8826464E-05 6 -1.2254703E-02 -4.0546623E-03 -1.6505381E-03 -5.5830146E-04 -1.1913957E-04 7 -2.2564529E-02 -7.6505011E-03 -3.1265338E-03 -1.0590997E-03 -2.2804625E-04 8 -3.6535463E-02 -1.3187575E-02 -5.4308311E-03 -1.8400719E-03 -3.9189045E-04 9 -4.7202428E-02 -1.9533966E-02 -8.2084034E-03 -2.7940875E-03 -6.0398806E-04 10 -3.9002968E-02 -2.1593597E-02 -9.4524183E-03 -3.2320697E-03 -6.8374859E-04 11 -1.3273692E-02 -8.9521913E-03 -4.2304734E-03 -1.4769567E-03 -3.3449166E-04 12 -6.6569328E-04 1.6126666E-02 9.7281914E-03 3.5317633E-03 7.9358841E-04 13 -5.5972416E-05 1.8627355E-02 1.6548043E-02 6.3442071E-03 1.3244067E-03 14 2.7126214E-05 3.5540366E-03 1.2309604E-03 4.7604778E-04 1.8809919E-04 15 -1.0369125E-05 7.8738402E-05 -1.0806279E-02 -6.0138039E-03 -1.4890689E-03 16 3.7609172E-06 7.5458813E-06 -3.9230416E-03 -4.2958671E-03 -8.9622442E-04 17 -9.7952690E-07 -5.2268281E-07 -2.5776098E-05 3.3117360E-03 7.4854306E-04 18 1.8673169E-07 -1.5798591E-07 -1.5133576E-05 2.5553386E-03 1.2908975E-03 19 -2.2484389E-08 1.2968623E-08 1.3945954E-06 4.6199104E-05 -5.4132358E-04 20 1.0620158E-08 -7.4697238E-09 -6.3395974E-07 -1.6722323E-05 -5.7385957E-04 Large component for kappa = 1 1 2 3 1 1.1093491E-04 4.5836799E-05 1.3708627E-05 2 3.8580627E-04 1.5949969E-04 4.7659893E-05 3 1.3483284E-03 5.5906712E-04 1.6753560E-04 4 5.0392303E-03 2.0962895E-03 6.2581503E-04 5 1.8458599E-02 7.7635930E-03 2.3345320E-03 6 5.9844290E-02 2.5626182E-02 7.6735043E-03 7 1.5744528E-01 7.0136690E-02 2.1290753E-02 8 3.0505634E-01 1.4266411E-01 4.3164880E-02 9 3.7589504E-01 1.8514738E-01 5.7616421E-02 10 2.2394064E-01 2.6046159E-02 5.0245760E-04 11 4.3413749E-02 -3.4668576E-01 -1.2940647E-01 12 1.3488150E-03 -5.1684906E-01 -2.2861150E-01 13 6.7664499E-04 -2.4256292E-01 -6.1211956E-02 14 -1.4182521E-04 -2.1224467E-02 4.0943578E-01 15 5.6447208E-05 6.6263023E-04 5.6007829E-01 16 -1.6623830E-05 -2.3762316E-04 1.9126513E-01 Small component for kappa = 1 1 2 3 1 -2.7558870E-05 -1.1410536E-05 -3.4216456E-06 2 -1.3243298E-04 -5.4802839E-05 -1.6339085E-05 3 -4.9148447E-04 -2.0414033E-04 -6.1286330E-05 4 -1.5190152E-03 -6.3213590E-04 -1.8856960E-04 5 -3.9847095E-03 -1.6765651E-03 -5.0436286E-04 6 -8.8529469E-03 -3.7912775E-03 -1.1350679E-03 7 -1.5938478E-02 -7.1023616E-03 -2.1562859E-03 8 -2.1357583E-02 -9.9939619E-03 -3.0238378E-03 9 -1.8405038E-02 -9.0776134E-03 -2.8255769E-03 10 -7.6964208E-03 -8.9192530E-04 -1.5250608E-05 11 -9.9974642E-04 8.3548308E-03 3.1173477E-03 12 4.4859292E-06 8.6377561E-03 3.8197323E-03 13 8.6694899E-06 2.8079541E-03 7.0911633E-04 14 1.2251754E-05 1.5919466E-04 -3.0524997E-03 15 3.1097880E-06 -2.9326207E-06 -2.7081486E-03 16 4.8237962E-06 1.1037579E-06 -5.8338076E-04 Large component for kappa = -2 1 2 3 1 4.6193635E-06 1.9187155E-06 5.7367616E-07 2 6.5363008E-05 2.7104401E-05 8.0365991E-06 3 5.5552973E-04 2.3125531E-04 6.9134693E-05 4 3.2997012E-03 1.3755162E-03 4.0836119E-04 5 1.4916607E-02 6.2856394E-03 1.8819624E-03 6 5.3343515E-02 2.2867489E-02 6.8145914E-03 7 1.4798061E-01 6.5962227E-02 1.9922121E-02 8 2.9763257E-01 1.3928475E-01 4.1954412E-02 9 3.8007470E-01 1.8867997E-01 5.8398145E-02 10 2.3699059E-01 4.2556839E-02 6.4229769E-03 11 4.9141231E-02 -3.2894570E-01 -1.2201597E-01 12 1.5466882E-03 -5.2128707E-01 -2.2737842E-01 13 7.9232066E-04 -2.6012830E-01 -7.8204720E-02 14 -1.8028156E-04 -2.5208130E-02 3.8859671E-01 15 7.2861693E-05 9.4125159E-04 5.6689784E-01 16 -2.1459071E-05 -3.2754740E-04 2.1149568E-01 Small component for kappa = -2 1 2 3 1 -1.0067997E-05 -4.1786899E-06 -1.2519546E-06 2 -7.5799898E-05 -3.1362747E-05 -9.2879807E-06 3 -3.5764767E-04 -1.4858575E-04 -4.4424888E-05 4 -1.2531059E-03 -5.2123983E-04 -1.5466991E-04 5 -3.5279095E-03 -1.4836937E-03 -4.4414723E-04 6 -8.1929848E-03 -3.5056307E-03 -1.0443706E-03 7 -1.5239848E-02 -6.7821340E-03 -2.0479636E-03 8 -2.1029878E-02 -9.8278324E-03 -2.9596956E-03 9 -1.8736857E-02 -9.2915751E-03 -2.8755147E-03 10 -8.2278349E-03 -1.4810637E-03 -2.2485445E-04 11 -1.1855474E-03 7.9214197E-03 2.9377409E-03 12 -2.5924077E-05 8.7093488E-03 3.7982402E-03 13 -9.1432930E-06 3.0098627E-03 9.0488703E-04 14 1.3324801E-06 1.8801730E-04 -2.8978492E-03 15 -3.4656971E-07 -4.5477209E-06 -2.7413543E-03 16 6.3620023E-08 9.9820928E-07 -6.4545337E-04 Large component for kappa = 2 1 1 8.7329859E-04 2 3.0072321E-03 3 1.7736495E-02 4 6.6201428E-02 5 1.8052657E-01 6 3.3947917E-01 7 3.9211970E-01 8 2.3721297E-01 9 4.5144737E-02 Small component for kappa = 2 1 1 -1.8088091E-04 2 -4.4746727E-04 3 -1.7647030E-03 4 -4.3719432E-03 5 -8.0804270E-03 6 -1.0286198E-02 7 -7.9647982E-03 8 -3.1990589E-03 9 -3.8164814E-04 Large component for kappa = -3 1 1 7.3529806E-04 2 2.8163778E-03 3 1.6973245E-02 4 6.4720775E-02 5 1.7803797E-01 6 3.3733355E-01 7 3.9319710E-01 8 2.4109279E-01 9 4.6760316E-02 Small component for kappa = -3 1 1 -1.6899155E-04 2 -4.2833015E-04 3 -1.7141062E-03 4 -4.2937432E-03 5 -7.9894986E-03 6 -1.0232943E-02 7 -7.9930577E-03 8 -3.2535548E-03 9 -3.9656625E-04 Sr. Basis set. ATOMIC WEIGHT = 88.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -3.178079988521D+03 Family set (20,16,9:9) -3.178076282939E+03 3.7 mH s 1.967651679E+07 2.598295255E+06 5.120566508E+05 1.265616851E+05 3.666421841E+04 1.195449202E+04 4.270639157E+03 1.638313609E+03 6.642275062E+02 2.814602829E+02 1.229768897E+02 5.291646267E+01 2.420304920E+01 1.110873889E+01 5.034921987E+00 2.248981815E+00 9.120246597E-01 3.595054405E-01 5.416908728E-02 2.330453465E-02 p 2.650818825E+05 3.969025419E+04 9.255026764E+03 2.814467012E+03 1.017816519E+03 4.130485049E+02 1.817580713E+02 8.459643079E+01 4.092311948E+01 2.024713392E+01 9.799349466E+00 4.735218348E+00 2.285668163E+00 9.699850145E-01 4.200963844E-01 1.696526056E-01 d 6.642275062E+02 2.814602829E+02 1.229768897E+02 5.291646267E+01 2.420304920E+01 1.110873889E+01 5.034921987E+00 2.248981815E+00 9.120246597E-01 Large component for kappa = -1 1 2 3 4 5 1 3.6865563E-05 1.2079835E-05 4.9535357E-06 1.7622625E-06 4.5752292E-07 2 1.5170347E-04 4.9881145E-05 2.0462670E-05 7.2800484E-06 1.8891637E-06 3 5.5443068E-04 1.8307790E-04 7.5153720E-05 2.6741839E-05 6.9455027E-06 4 1.9300512E-03 6.4048884E-04 2.6304807E-04 9.3600250E-05 2.4277252E-05 5 6.4369683E-03 2.1488537E-03 8.8344711E-04 3.1444636E-04 8.1724190E-05 6 2.0221333E-02 6.8257878E-03 2.8094507E-03 1.0000048E-03 2.5919258E-04 7 5.8309816E-02 2.0168734E-02 8.3324597E-03 2.9683414E-03 7.7220642E-04 8 1.4742654E-01 5.4057139E-02 2.2497466E-02 8.0220979E-03 2.0775468E-03 9 2.9663212E-01 1.2402374E-01 5.2617948E-02 1.8829921E-02 4.9090870E-03 10 3.8377657E-01 2.1155875E-01 9.3355397E-02 3.3607730E-02 8.6851878E-03 11 2.1030060E-01 1.4745961E-01 7.0008820E-02 2.5599248E-02 6.8092272E-03 12 1.9721162E-02 -3.3296710E-01 -2.0065356E-01 -7.6396912E-02 -2.0399791E-02 13 1.4376826E-03 -6.4226626E-01 -5.6182627E-01 -2.2714343E-01 -5.8916076E-02 14 -1.1075475E-03 -2.0690402E-01 -1.2644990E-01 -5.3005925E-02 -1.6548950E-02 15 6.6139448E-04 -7.3475753E-03 7.8769580E-01 4.5403129E-01 1.3143301E-01 16 -3.8283216E-04 -1.3917595E-03 4.9493263E-01 5.5595163E-01 1.5790264E-01 17 1.6460541E-04 3.1073826E-04 1.1609079E-02 -5.7646841E-01 -1.8528853E-01 18 -5.1936757E-05 -1.6367264E-05 4.5484080E-03 -7.9181931E-01 -4.6631505E-01 19 1.3764018E-05 1.2178545E-05 -9.8602231E-04 -3.3435553E-02 6.7669075E-01 20 -7.0154916E-06 -5.9501792E-06 5.1303124E-04 1.2678487E-02 4.8672458E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.0959510E-04 -3.5825972E-05 -1.4687095E-05 -5.2249353E-06 -1.3570118E-06 2 -4.1083079E-04 -1.3433157E-04 -5.5063345E-05 -1.9587013E-05 -5.0806713E-06 3 -1.1408274E-03 -3.7315452E-04 -1.5299687E-04 -5.4430993E-05 -1.4142260E-05 4 -2.7707010E-03 -9.0757922E-04 -3.7209153E-04 -1.3236040E-04 -3.4317747E-05 5 -6.0817403E-03 -1.9990631E-03 -8.2022812E-04 -2.9185218E-04 -7.5868474E-05 6 -1.2266081E-02 -4.0720301E-03 -1.6723549E-03 -5.9504186E-04 -1.5419329E-04 7 -2.2611130E-02 -7.6907619E-03 -3.1705209E-03 -1.1290654E-03 -2.9374820E-04 8 -3.6783645E-02 -1.3272510E-02 -5.5124724E-03 -1.9649580E-03 -5.0881554E-04 9 -4.8129510E-02 -1.9825319E-02 -8.3958237E-03 -3.0036452E-03 -7.8308056E-04 10 -4.0991432E-02 -2.2296436E-02 -9.8246637E-03 -3.5360437E-03 -9.1376612E-04 11 -1.4926649E-02 -1.0380740E-02 -4.9281716E-03 -1.8019386E-03 -4.7923496E-04 12 -9.1919877E-04 1.5263349E-02 9.1763389E-03 3.4925009E-03 9.3261618E-04 13 -4.5652416E-05 1.9992177E-02 1.7458400E-02 7.0569563E-03 1.8303774E-03 14 2.3961798E-05 4.3657334E-03 2.6703237E-03 1.1200351E-03 3.4952157E-04 15 -9.6947868E-06 1.0473850E-04 -1.1170019E-02 -6.4365173E-03 -1.8631828E-03 16 3.7665355E-06 1.3000739E-05 -4.6921527E-03 -5.2692053E-03 -1.4965660E-03 17 -1.0435490E-06 -1.7890624E-06 -7.0050517E-05 3.4790153E-03 1.1181719E-03 18 2.1130734E-07 3.2567000E-08 -1.7251932E-05 3.0004763E-03 1.7669692E-03 19 -2.3335833E-08 -1.0645022E-08 1.4537715E-06 4.9180011E-05 -9.9531448E-04 20 8.3480228E-09 1.8661553E-09 -4.9669127E-07 -1.2231473E-05 -4.6957184E-04 Large component for kappa = 1 1 2 3 1 1.0867616E-04 4.5423037E-05 1.4590227E-05 2 3.7381905E-04 1.5632691E-04 5.0175557E-05 3 1.2768618E-03 5.3547811E-04 1.7231321E-04 4 4.6714399E-03 1.9652544E-03 6.3027459E-04 5 1.6996995E-02 7.2267182E-03 2.3334809E-03 6 5.5414410E-02 2.3964191E-02 7.7087469E-03 7 1.4811277E-01 6.6560895E-02 2.1695595E-02 8 2.9439933E-01 1.3879123E-01 4.5134079E-02 9 3.7783028E-01 1.8848575E-01 6.2998358E-02 10 2.4013499E-01 4.6459653E-02 8.0535040E-03 11 5.1171791E-02 -3.2571749E-01 -1.3224088E-01 12 1.5822614E-03 -5.2369367E-01 -2.4944104E-01 13 8.1615540E-04 -2.6069839E-01 -8.0134285E-02 14 -2.0083004E-04 -2.5010270E-02 4.2536068E-01 15 8.1440180E-05 8.3922901E-04 5.7243219E-01 16 -2.2639948E-05 -2.1885833E-04 1.6679723E-01 Small component for kappa = 1 1 2 3 1 -2.6731191E-05 -1.1195965E-05 -3.6051880E-06 2 -1.2679591E-04 -5.3078833E-05 -1.7000358E-05 3 -4.7003748E-04 -1.9749758E-04 -6.3671876E-05 4 -1.4593385E-03 -6.1421594E-04 -1.9683054E-04 5 -3.8564554E-03 -1.6403865E-03 -5.2991783E-04 6 -8.6625136E-03 -3.7464965E-03 -1.2049508E-03 7 -1.5866666E-02 -7.1327064E-03 -2.3252386E-03 8 -2.1816646E-02 -1.0291260E-02 -3.3467014E-03 9 -1.9578768E-02 -9.7802112E-03 -3.2696947E-03 10 -8.7382898E-03 -1.6917049E-03 -2.9260773E-04 11 -1.2549719E-03 8.3218387E-03 3.3770436E-03 12 2.8020576E-06 9.3008408E-03 4.4289267E-03 13 8.4606092E-06 3.2178338E-03 9.8964903E-04 14 1.4536464E-05 2.0201410E-04 -3.4168146E-03 15 3.2782715E-06 -4.1450649E-06 -3.0268036E-03 16 5.8944482E-06 1.1896768E-06 -5.6007881E-04 Large component for kappa = -2 1 2 3 1 4.0183094E-06 1.6892953E-06 5.4331546E-07 2 5.6443093E-05 2.3688201E-05 7.5572176E-06 3 4.8514152E-04 2.0439750E-04 6.5732560E-05 4 2.9261988E-03 1.2342515E-03 3.9426206E-04 5 1.3428169E-02 5.7229437E-03 1.8431449E-03 6 4.8805366E-02 2.1138391E-02 6.7778782E-03 7 1.3825066E-01 6.2193322E-02 2.0203908E-02 8 2.8606072E-01 1.3499286E-01 4.3770542E-02 9 3.8114025E-01 1.9151147E-01 6.3776126E-02 10 2.5390922E-01 6.3328053E-02 1.4495371E-02 11 5.7967088E-02 -3.0616590E-01 -1.2376156E-01 12 1.8830642E-03 -5.2698429E-01 -2.4803204E-01 13 9.5119386E-04 -2.7954559E-01 -9.9060883E-02 14 -2.4909588E-04 -2.9740191E-02 4.0263921E-01 15 1.0232216E-04 1.1560740E-03 5.8269658E-01 16 -2.8558215E-05 -3.1169740E-04 1.8569903E-01 Small component for kappa = -2 1 2 3 1 -9.0594276E-06 -3.8059338E-06 -1.2267658E-06 2 -6.9142762E-05 -2.8950328E-05 -9.2239085E-06 3 -3.3220363E-04 -1.3967035E-04 -4.4921499E-05 4 -1.1826738E-03 -4.9769140E-04 -1.5889514E-04 5 -3.3763275E-03 -1.4359359E-03 -4.6236511E-04 6 -7.9581954E-03 -3.4399029E-03 -1.1026055E-03 7 -1.5096870E-02 -6.7795767E-03 -2.2019033E-03 8 -2.1413922E-02 -1.0090147E-02 -3.2709436E-03 9 -1.9893976E-02 -9.9844017E-03 -3.3245221E-03 10 -9.3336718E-03 -2.3306822E-03 -5.3459761E-04 11 -1.4827382E-03 7.8154329E-03 3.1585651E-03 12 -3.3544349E-05 9.3563111E-03 4.4028165E-03 13 -1.1705179E-05 3.4488811E-03 1.2221324E-03 14 1.9860839E-06 2.3901498E-04 -3.2351973E-03 15 -5.3345133E-07 -6.1086770E-06 -3.0813588E-03 16 9.3522926E-08 1.0456996E-06 -6.2405055E-04 Large component for kappa = 2 1 1 8.3836782E-04 2 2.8676114E-03 3 1.6832402E-02 4 6.3253679E-02 5 1.7498339E-01 6 3.3477351E-01 7 3.9364009E-01 8 2.4184545E-01 9 4.6948323E-02 Small component for kappa = 2 1 1 -1.8005975E-04 2 -4.4680754E-04 3 -1.7580597E-03 4 -4.4039201E-03 5 -8.2753005E-03 6 -1.0753044E-02 7 -8.5184194E-03 8 -3.4989826E-03 9 -4.3132946E-04 Large component for kappa = -3 1 1 6.9524502E-04 2 2.6717859E-03 3 1.6046126E-02 4 6.1727249E-02 5 1.7239962E-01 6 3.3250088E-01 7 3.9467870E-01 8 2.4584774E-01 9 4.8659421E-02 Small component for kappa = -3 1 1 -1.6735709E-04 2 -4.2638678E-04 3 -1.7039335E-03 4 -4.3195377E-03 5 -8.1763382E-03 6 -1.0693642E-02 7 -8.5484673E-03 8 -3.5594552E-03 9 -4.4863723E-04 Y(s2d1). Basis set. ATOMIC WEIGHT = 89.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -3.383761845305D+03 Family set (20,16,11:9) -3.383756531085E+03 5.3 mH s 1.910881145E+07 2.510186688E+06 4.929398966E+05 1.215059421E+05 3.512089803E+04 1.142907759E+04 4.075245271E+03 1.559759028E+03 6.303221048E+02 2.658817135E+02 1.151866913E+02 4.938244358E+01 2.246276633E+01 1.026139403E+01 4.640026518E+00 2.058802464E+00 7.645415472E-01 2.891991370E-01 9.282252853E-02 3.272128611E-02 p 3.053355920E+05 4.546788293E+04 1.049583319E+04 3.159693262E+03 1.133865752E+03 4.575737752E+02 2.005280304E+02 9.308339840E+01 4.494581718E+01 2.221981620E+01 1.077062738E+01 5.223122572E+00 2.536574550E+00 1.093922272E+00 4.808479235E-01 1.948586205E-01 d 6.303221048E+02 2.658817135E+02 1.151866913E+02 4.938244358E+01 2.246276633E+01 1.026139403E+01 4.640026518E+00 2.058802464E+00 7.645415472E-01 2.891991370E-01 9.282252853E-02 Large component for kappa = -1 1 2 3 4 5 1 4.1782960E-05 1.3748842E-05 5.6850329E-06 2.0933805E-06 5.6218154E-07 2 1.7183201E-04 5.6761384E-05 2.3479570E-05 8.6405985E-06 2.3199834E-06 3 6.2752953E-04 2.0814208E-04 8.6163981E-05 3.1750349E-05 8.5282222E-06 4 2.1828482E-03 7.2834213E-04 3.0164291E-04 1.1094930E-04 2.9783791E-05 5 7.2746366E-03 2.4405571E-03 1.0120089E-03 3.7335267E-04 1.0031551E-04 6 2.2804894E-02 7.7545403E-03 3.2190967E-03 1.1832820E-03 3.1755981E-04 7 6.5437319E-02 2.2816277E-02 9.5128986E-03 3.5170236E-03 9.4546048E-04 8 1.6331251E-01 6.0869384E-02 2.5580352E-02 9.4084153E-03 2.5244852E-03 9 3.1840328E-01 1.3677272E-01 5.8754303E-02 2.1884616E-02 5.8915214E-03 10 3.8061645E-01 2.2179866E-01 9.9443636E-02 3.6786634E-02 9.8691591E-03 11 1.7473310E-01 1.0603009E-01 5.1316175E-02 2.0385018E-02 5.5738241E-03 12 8.9930922E-03 -4.3580833E-01 -2.7862359E-01 -1.1348287E-01 -3.1021384E-02 13 2.5277344E-03 -6.0487933E-01 -5.7615195E-01 -2.3842449E-01 -6.4743262E-02 14 -1.7187196E-03 -1.3592266E-01 5.7266488E-02 1.5184144E-02 2.8257763E-03 15 9.5604006E-04 -5.7001590E-03 8.5940923E-01 6.0994653E-01 1.8234211E-01 16 -4.9087855E-04 5.6272569E-04 3.4533124E-01 3.6772078E-01 1.1304148E-01 17 2.1212849E-04 -3.8039922E-04 -2.7578274E-03 -9.2626894E-01 -3.6904688E-01 18 -9.5043153E-05 2.5953246E-04 5.1915446E-03 -4.5995627E-01 -3.9657213E-01 19 3.7607392E-05 -9.9958466E-05 -1.8758224E-03 2.3466401E-02 5.1244489E-01 20 -1.1798820E-05 3.1812845E-05 5.9431106E-04 -8.5091257E-03 7.4873757E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.2151366E-04 -3.9878034E-05 -1.6484941E-05 -6.0730618E-06 -1.6311878E-06 2 -4.5521569E-04 -1.4952332E-04 -6.1798125E-05 -2.2726018E-05 -6.1006958E-06 3 -1.2645950E-03 -4.1520725E-04 -1.7166806E-04 -6.3278713E-05 -1.6999243E-05 4 -3.0705990E-03 -1.0108001E-03 -4.1784077E-04 -1.5356841E-04 -4.1216828E-05 5 -6.7355090E-03 -2.2228868E-03 -9.1981903E-04 -3.3934289E-04 -9.1183316E-05 6 -1.3550069E-02 -4.5279857E-03 -1.8753051E-03 -6.8887533E-04 -1.8484951E-04 7 -2.4836281E-02 -8.5081564E-03 -3.5393445E-03 -1.3082659E-03 -3.5169449E-04 8 -3.9831990E-02 -1.4599241E-02 -6.1221449E-03 -2.2506361E-03 -6.0384280E-04 9 -5.0410991E-02 -2.1319412E-02 -9.1410983E-03 -3.4039972E-03 -9.1636425E-04 10 -3.9569793E-02 -2.2743088E-02 -1.0182095E-02 -3.7656122E-03 -1.0102012E-03 11 -1.2017098E-02 -7.2556562E-03 -3.5152156E-03 -1.3958091E-03 -3.8159718E-04 12 -4.0491608E-04 1.9320241E-02 1.2323739E-02 5.0179915E-03 1.3716703E-03 13 -7.7176456E-05 1.8145486E-02 1.7253576E-02 7.1386299E-03 1.9384260E-03 14 3.5577320E-05 2.7561654E-03 -1.1525375E-03 -3.0322846E-04 -5.6021195E-05 15 -1.3362370E-05 7.8363913E-05 -1.1700325E-02 -8.3014895E-03 -2.4816174E-03 16 4.5850650E-06 -5.4340107E-06 -3.1326616E-03 -3.3349757E-03 -1.0252303E-03 17 -1.2165841E-06 2.2398488E-06 1.5315099E-05 5.1184027E-03 2.0392050E-03 18 3.3961024E-07 -9.4357301E-07 -1.7679568E-05 1.5632678E-03 1.3477838E-03 19 -7.8070106E-08 2.1670533E-07 3.6247705E-06 -4.5187660E-05 -9.8666261E-04 20 1.5228968E-08 -4.4574203E-08 -6.8362352E-07 9.7288372E-06 -8.5593704E-04 Large component for kappa = 1 1 2 3 1 1.0855400E-04 4.5864366E-05 1.5425706E-05 2 3.7034308E-04 1.5655223E-04 5.2618609E-05 3 1.2425039E-03 5.2666297E-04 1.7743837E-04 4 4.4623841E-03 1.8974473E-03 6.3729156E-04 5 1.6119093E-02 6.9249763E-03 2.3411635E-03 6 5.2701606E-02 2.3016556E-02 7.7539645E-03 7 1.4233473E-01 6.4548919E-02 2.2030422E-02 8 2.8769159E-01 1.3683774E-01 4.6622663E-02 9 3.7869590E-01 1.9096679E-01 6.6858017E-02 10 2.5014823E-01 5.8571183E-02 1.2988129E-02 11 5.6303283E-02 -3.1437285E-01 -1.3509733E-01 12 1.7704930E-03 -5.2837725E-01 -2.6563569E-01 13 8.9261149E-04 -2.6902323E-01 -8.8491770E-02 14 -2.4240010E-04 -2.6735766E-02 4.4184753E-01 15 9.4645679E-05 8.2796050E-04 5.7018583E-01 16 -2.7230288E-05 -2.3915182E-04 1.5752146E-01 Small component for kappa = 1 1 2 3 1 -2.6579239E-05 -1.1252953E-05 -3.7938032E-06 2 -1.2449627E-04 -5.2685768E-05 -1.7671735E-05 3 -4.6039131E-04 -1.9555099E-04 -6.6009806E-05 4 -1.4334485E-03 -6.0984964E-04 -2.0466449E-04 5 -3.8077780E-03 -1.6366870E-03 -5.5359717E-04 6 -8.6194749E-03 -3.7648368E-03 -1.2680851E-03 7 -1.5973389E-02 -7.2463836E-03 -2.4735456E-03 8 -2.2336607E-02 -1.0630655E-02 -3.6220776E-03 9 -2.0554228E-02 -1.0379142E-02 -3.6347145E-03 10 -9.5338122E-03 -2.2361478E-03 -4.9565339E-04 11 -1.4498539E-03 8.4208087E-03 3.6167278E-03 12 1.6405328E-06 9.8557672E-03 4.9534381E-03 13 8.9018415E-06 3.4981851E-03 1.1513160E-03 14 1.6693130E-05 2.2931634E-04 -3.7690581E-03 15 3.5976014E-06 -4.3634100E-06 -3.2255430E-03 16 6.8682651E-06 1.3807599E-06 -5.6675705E-04 Large component for kappa = -2 1 2 3 1 3.6421624E-06 1.5485743E-06 5.2175218E-07 2 5.0721414E-05 2.1530122E-05 7.1963526E-06 3 4.3952862E-04 1.8728934E-04 6.3097941E-05 4 2.6844893E-03 1.1450719E-03 3.8322999E-04 5 1.2470635E-02 5.3730297E-03 1.8127828E-03 6 4.5902147E-02 2.0086441E-02 6.7481167E-03 7 1.3202699E-01 5.9960852E-02 2.0406146E-02 8 2.7857784E-01 1.3267983E-01 4.5093686E-02 9 3.8145454E-01 1.9374556E-01 6.7618940E-02 10 2.6462186E-01 7.6063410E-02 1.9967690E-02 11 6.3967822E-02 -2.9322320E-01 -1.2556545E-01 12 2.1595055E-03 -5.3117143E-01 -2.6399826E-01 13 1.0422729E-03 -2.8901637E-01 -1.0950224E-01 14 -2.9849273E-04 -3.1932005E-02 4.1779919E-01 15 1.1862287E-04 1.1440442E-03 5.8256216E-01 16 -3.4010003E-05 -3.3614693E-04 1.7629158E-01 Small component for kappa = -2 1 2 3 1 -8.4129221E-06 -3.5746434E-06 -1.2072206E-06 2 -6.4888555E-05 -2.7476485E-05 -9.1709112E-06 3 -3.1653186E-04 -1.3458248E-04 -4.5345845E-05 4 -1.1422406E-03 -4.8602767E-04 -1.6256822E-04 5 -3.2984841E-03 -1.4179863E-03 -4.7829686E-04 6 -7.8644360E-03 -3.4340354E-03 -1.1532439E-03 7 -1.5131074E-02 -6.8589589E-03 -2.3336946E-03 8 -2.1867480E-02 -1.0398177E-02 -3.5331463E-03 9 -2.0864156E-02 -1.0583724E-02 -3.6932681E-03 10 -1.0190814E-02 -2.9314892E-03 -7.7067369E-04 11 -1.7155822E-03 7.8464710E-03 3.3592609E-03 12 -4.0407433E-05 9.9045403E-03 4.9216165E-03 13 -1.3510934E-05 3.7564286E-03 1.4231994E-03 14 2.5283866E-06 2.7253855E-04 -3.5650092E-03 15 -6.6182816E-07 -6.4665523E-06 -3.2958936E-03 16 1.1955232E-07 1.2085102E-06 -6.3492580E-04 Large component for kappa = 2 1 2 1 1.0704998E-03 2.3453546E-04 2 3.8040971E-03 7.6910023E-04 3 2.1652051E-02 4.7253131E-03 4 7.9539809E-02 1.6665402E-02 5 2.0853421E-01 4.6164947E-02 6 3.6576462E-01 7.4255632E-02 7 3.8171569E-01 7.9622166E-02 8 1.8681122E-01 -5.7297984E-02 9 2.2887929E-02 -3.1546753E-01 10 -1.6709037E-03 -4.8795546E-01 11 5.4346031E-04 -3.8765128E-01 Small component for kappa = 2 1 2 1 -2.2535639E-04 -4.9614707E-05 2 -5.7731308E-04 -1.1652934E-04 3 -2.1922152E-03 -4.7869326E-04 4 -5.3533036E-03 -1.1214605E-03 5 -9.5038179E-03 -2.1042119E-03 6 -1.1293118E-02 -2.2927773E-03 7 -7.9300604E-03 -1.6544177E-03 8 -2.5852646E-03 7.9348049E-04 9 -1.9208391E-04 2.6626238E-03 10 8.8837230E-06 2.5330816E-03 11 -1.4803380E-06 1.1401023E-03 Large component for kappa = -3 1 2 1 8.9257949E-04 1.9611032E-04 2 3.5515916E-03 7.1412142E-04 3 2.0678513E-02 4.5018383E-03 4 7.7702887E-02 1.6227632E-02 5 2.0564509E-01 4.5385899E-02 6 3.6389162E-01 7.3767966E-02 7 3.8386752E-01 8.0071912E-02 8 1.9086192E-01 -5.3738037E-02 9 2.3898306E-02 -3.1076040E-01 10 -1.7533517E-03 -4.8845588E-01 11 5.7356730E-04 -3.9335810E-01 Small component for kappa = -3 1 2 1 -2.0937484E-04 -4.6042591E-05 2 -5.5121817E-04 -1.1075013E-04 3 -2.1258990E-03 -4.6281874E-04 4 -5.2542050E-03 -1.0970718E-03 5 -9.3973676E-03 -2.0737844E-03 6 -1.1248788E-02 -2.2801114E-03 7 -7.9819688E-03 -1.6648577E-03 8 -2.6440439E-03 7.4414906E-04 9 -2.0173147E-04 2.6229735E-03 10 9.0964852E-06 2.5357445E-03 11 -1.6850305E-06 1.1569107E-03 Zr(s2d2). Basis set. ATOMIC WEIGHT = 90.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -3.597083362193D+03 Family set (20,16,11:9) -3.597077640522E+03 5.7 mH s 2.017677420E+07 2.675210826E+06 5.272834999E+05 1.300804987E+05 3.758218375E+04 1.221718043E+04 4.350646285E+03 1.662838977E+03 6.709882692E+02 2.826429102E+02 1.223620422E+02 5.240104626E+01 2.383240827E+01 1.090634345E+01 4.951278233E+00 2.214532062E+00 8.487922841E-01 3.206411240E-01 1.065888802E-01 3.648206206E-02 p 3.504235239E+05 5.192979272E+04 1.187398229E+04 3.539191576E+03 1.260226579E+03 5.056942440E+02 2.206940960E+02 1.021567702E+02 4.922887100E+01 2.431463975E+01 1.180382491E+01 5.742397830E+00 2.803476370E+00 1.224817225E+00 5.425605162E-01 2.201014212E-01 d 6.709882692E+02 2.826429102E+02 1.223620422E+02 5.240104626E+01 2.383240827E+01 1.090634345E+01 4.951278233E+00 2.214532062E+00 8.487922841E-01 3.206411240E-01 1.065888802E-01 Large component for kappa = -1 1 2 3 4 5 1 4.3727280E-05 1.4448196E-05 6.0210248E-06 2.2780549E-06 6.1699255E-07 2 1.7755181E-04 5.8896433E-05 2.4554341E-05 9.2848885E-06 2.5142612E-06 3 6.3997733E-04 2.1319095E-04 8.8947345E-05 3.3676337E-05 9.1226043E-06 4 2.2004453E-03 7.3754573E-04 3.0788018E-04 1.1636742E-04 3.1505522E-05 5 7.2716821E-03 2.4511488E-03 1.0244293E-03 3.8830791E-04 1.0522164E-04 6 2.2677539E-02 7.7480698E-03 3.2422012E-03 1.2247254E-03 3.3150064E-04 7 6.4915242E-02 2.2737514E-02 9.5548234E-03 3.6294049E-03 9.8396811E-04 8 1.6203926E-01 6.0625962E-02 2.5682706E-02 9.7082769E-03 2.6273925E-03 9 3.1687056E-01 1.3642306E-01 5.9058111E-02 2.2601302E-02 6.1363016E-03 10 3.8119426E-01 2.2198390E-01 1.0032801E-01 3.8163112E-02 1.0328683E-02 11 1.7697609E-01 1.0774898E-01 5.2441622E-02 2.1362176E-02 5.8878285E-03 12 9.4129515E-03 -4.3486705E-01 -2.8088844E-01 -1.1772371E-01 -3.2473177E-02 13 2.5040677E-03 -6.0582822E-01 -5.8275664E-01 -2.4899499E-01 -6.8321351E-02 14 -1.7427918E-03 -1.3613182E-01 6.0707156E-02 1.7443315E-02 3.4627413E-03 15 9.9156127E-04 -5.9437503E-03 8.6613279E-01 6.4469625E-01 1.9575120E-01 16 -5.2190661E-04 7.8791686E-04 3.3894571E-01 3.6523758E-01 1.1367262E-01 17 2.2927845E-04 -4.7138321E-04 -2.4646193E-03 -9.5330022E-01 -3.9082426E-01 18 -1.0106624E-04 3.0325597E-04 5.0442666E-03 -4.4956404E-01 -3.8931153E-01 19 3.9867423E-05 -1.1705378E-04 -1.7811154E-03 2.4194472E-02 5.1306010E-01 20 -1.1849260E-05 3.5292140E-05 5.3389694E-04 -8.3030862E-03 7.5390469E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.2433050E-04 -4.0970855E-05 -1.7069147E-05 -6.4610797E-06 -1.7501962E-06 2 -4.6581981E-04 -1.5363896E-04 -6.3998451E-05 -2.4183267E-05 -6.5473384E-06 3 -1.2916436E-03 -4.2584390E-04 -1.7744054E-04 -6.7201998E-05 -1.8206882E-05 4 -3.1339983E-03 -1.0359358E-03 -4.3160664E-04 -1.6300080E-04 -4.4122550E-05 5 -6.8728190E-03 -2.2775240E-03 -9.4977081E-04 -3.6000118E-04 -9.7556891E-05 6 -1.3827810E-02 -4.6392154E-03 -1.9365531E-03 -7.3101831E-04 -1.9783861E-04 7 -2.5361337E-02 -8.7200190E-03 -3.6555987E-03 -1.3882553E-03 -3.7636877E-04 8 -4.0743075E-02 -1.4977098E-02 -6.3302430E-03 -2.3916582E-03 -6.4720366E-04 9 -5.1746573E-02 -2.1915382E-02 -9.4683203E-03 -3.6224895E-03 -9.8348639E-04 10 -4.0876304E-02 -2.3460153E-02 -1.0586696E-02 -4.0258484E-03 -1.0895283E-03 11 -1.2554010E-02 -7.6019471E-03 -3.7039449E-03 -1.5082040E-03 -4.1563204E-04 12 -4.3695344E-04 1.9856416E-02 1.2794503E-02 5.3606389E-03 1.4786451E-03 13 -7.8854903E-05 1.8721608E-02 1.7975309E-02 7.6788076E-03 2.1069221E-03 14 3.7248974E-05 2.8460693E-03 -1.2593970E-03 -3.5918068E-04 -7.0862204E-05 15 -1.4342521E-05 8.4479141E-05 -1.2181042E-02 -9.0638018E-03 -2.7519557E-03 16 5.0668872E-06 -7.8096078E-06 -3.1890526E-03 -3.4355837E-03 -1.0692850E-03 17 -1.3890063E-06 2.9130407E-06 1.4445327E-05 5.5504634E-03 2.2754149E-03 18 3.8162390E-07 -1.1591973E-06 -1.8095196E-05 1.6088723E-03 1.3931788E-03 19 -8.9102289E-08 2.7063920E-07 3.6910733E-06 -4.9924147E-05 -1.0585680E-03 20 1.6301002E-08 -5.1960854E-08 -6.4945590E-07 1.0023635E-05 -9.1002487E-04 Large component for kappa = 1 1 2 3 1 1.0853902E-04 4.6324151E-05 1.6140928E-05 2 3.6758390E-04 1.5696390E-04 5.4658921E-05 3 1.2130853E-03 5.1935681E-04 1.8125653E-04 4 4.2773010E-03 1.8370409E-03 6.3928740E-04 5 1.5325393E-02 6.6482328E-03 2.3283431E-03 6 5.0205063E-02 2.2129813E-02 7.7243876E-03 7 1.3689923E-01 6.2610689E-02 2.2137696E-02 8 2.8115613E-01 1.3483775E-01 4.7615729E-02 9 3.7907698E-01 1.9301482E-01 7.0031418E-02 10 2.5966488E-01 7.0053614E-02 1.7950343E-02 11 6.1551299E-02 -3.0280375E-01 -1.3615480E-01 12 2.0177678E-03 -5.3250009E-01 -2.7921006E-01 13 9.6129432E-04 -2.7754562E-01 -9.6764287E-02 14 -2.8145107E-04 -2.8507734E-02 4.5340686E-01 15 1.0486598E-04 7.6504060E-04 5.6918396E-01 16 -3.1421263E-05 -2.6012313E-04 1.5238941E-01 Small component for kappa = 1 1 2 3 1 -2.6499120E-05 -1.1332709E-05 -3.9578730E-06 2 -1.2252082E-04 -5.2381366E-05 -1.8203827E-05 3 -4.5162626E-04 -1.9378193E-04 -6.7764887E-05 4 -1.4093882E-03 -6.0570980E-04 -2.1061121E-04 5 -3.7618120E-03 -1.6328159E-03 -5.7215147E-04 6 -8.5772564E-03 -3.7812644E-03 -1.3195844E-03 7 -1.6071971E-02 -7.3530432E-03 -2.6002815E-03 8 -2.2839086E-02 -1.0960131E-02 -3.8704515E-03 9 -2.1520331E-02 -1.0972804E-02 -3.9823375E-03 10 -1.0350102E-02 -2.7990176E-03 -7.1736449E-04 11 -1.6614199E-03 8.4912249E-03 3.8156351E-03 12 -7.1329537E-07 1.0414865E-02 5.4591701E-03 13 9.5206760E-06 3.7942235E-03 1.3235516E-03 14 1.9024728E-05 2.5871457E-04 -4.0923767E-03 15 4.0146425E-06 -4.2436496E-06 -3.4202302E-03 16 7.8742930E-06 1.5800255E-06 -5.8261975E-04 Large component for kappa = -2 1 2 3 1 3.3174499E-06 1.4255458E-06 4.9768553E-07 2 4.5740771E-05 1.9624889E-05 6.7971826E-06 3 3.9909496E-04 1.7187780E-04 6.0003156E-05 4 2.4668689E-03 1.0634305E-03 3.6880951E-04 5 1.1597486E-02 5.0481664E-03 1.7648115E-03 6 4.3216107E-02 1.9095102E-02 6.6477131E-03 7 1.2614762E-01 5.7800544E-02 2.0382896E-02 8 2.7125538E-01 1.3030961E-01 4.5909380E-02 9 3.8123896E-01 1.9552190E-01 7.0733996E-02 10 2.7480729E-01 8.8145039E-02 2.5412498E-02 11 7.0135464E-02 -2.8000760E-01 -1.2554937E-01 12 2.5162566E-03 -5.3470046E-01 -2.7719824E-01 13 1.1240711E-03 -2.9873691E-01 -1.1973858E-01 14 -3.4453087E-04 -3.4203635E-02 4.2798888E-01 15 1.3134766E-04 1.0717044E-03 5.8311892E-01 16 -3.8968045E-05 -3.6201545E-04 1.7150052E-01 Small component for kappa = -2 1 2 3 1 -7.8285874E-06 -3.3618895E-06 -1.1766846E-06 2 -6.0949226E-05 -2.6083523E-05 -9.0202924E-06 3 -3.0168913E-04 -1.2962838E-04 -4.5259096E-05 4 -1.1033403E-03 -4.7439631E-04 -1.6442183E-04 5 -3.2225027E-03 -1.3993529E-03 -4.8908016E-04 6 -7.7696606E-03 -3.4251828E-03 -1.1919412E-03 7 -1.5153567E-02 -6.9293625E-03 -2.4429135E-03 8 -2.2298212E-02 -1.0693447E-02 -3.7663871E-03 9 -2.1821099E-02 -1.1175840E-02 -4.0424075E-03 10 -1.1071192E-02 -3.5526711E-03 -1.0253662E-03 11 -1.9693604E-03 7.8431120E-03 3.5157681E-03 12 -4.9369870E-05 1.0454143E-02 5.4183420E-03 13 -1.5318892E-05 4.0820316E-03 1.6361014E-03 14 3.0893122E-06 3.0890650E-04 -3.8642542E-03 15 -7.7861179E-07 -6.4333844E-06 -3.5043686E-03 16 1.4578907E-07 1.3831902E-06 -6.5646265E-04 Large component for kappa = 2 1 2 1 1.0937812E-03 2.6832869E-04 2 3.8798231E-03 8.9800350E-04 3 2.2102131E-02 5.4170112E-03 4 8.1545905E-02 1.9449469E-02 5 2.1308440E-01 5.3078027E-02 6 3.7099495E-01 8.5898158E-02 7 3.7939446E-01 8.6083818E-02 8 1.7476935E-01 -7.4430220E-02 9 1.9635623E-02 -3.6289059E-01 10 -1.0104423E-03 -4.9287720E-01 11 4.1992109E-04 -3.1423908E-01 Small component for kappa = 2 1 2 1 -2.3569395E-04 -5.8044589E-05 2 -6.0566983E-04 -1.4000528E-04 3 -2.3032486E-03 -5.6475670E-04 4 -5.6508148E-03 -1.3476020E-03 5 -1.0000550E-02 -2.4913843E-03 6 -1.1808024E-02 -2.7341508E-03 7 -8.1413322E-03 -1.8476074E-03 8 -2.5081471E-03 1.0689483E-03 9 -1.7336868E-04 3.2272146E-03 10 5.7750312E-06 2.6941179E-03 11 -1.1859477E-06 9.9035048E-04 Large component for kappa = -3 1 2 1 9.0292651E-04 2.2172200E-04 2 3.6082024E-03 8.3056061E-04 3 2.1057097E-02 5.1444082E-03 4 7.9573482E-02 1.8906894E-02 5 2.1003316E-01 5.2129671E-02 6 3.6914077E-01 8.5300826E-02 7 3.8186386E-01 8.6739236E-02 8 1.7885360E-01 -7.0132421E-02 9 2.0552364E-02 -3.5773553E-01 10 -1.0691241E-03 -4.9411998E-01 11 4.4509644E-04 -3.2089346E-01 Small component for kappa = -3 1 2 1 -2.1809659E-04 -5.3589283E-05 2 -5.7686072E-04 -1.3269774E-04 3 -2.2301180E-03 -5.4480030E-04 4 -5.5415589E-03 -1.3164036E-03 5 -9.8854129E-03 -2.4532246E-03 6 -1.1763944E-02 -2.7180858E-03 7 -8.2023663E-03 -1.8630039E-03 8 -2.5697522E-03 1.0072282E-03 9 -1.8279530E-04 3.1814872E-03 10 5.8367684E-06 2.7009974E-03 11 -1.4004149E-06 1.0113523E-03 Nb(s2d3). Basis set. ATOMIC WEIGHT = 93.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -3.818168289073D+03 Family set (20,16,11:9) -3.818162171798E+03 6.1 mH s 2.118109966E+07 2.841051922E+06 5.628374358E+05 1.391004731E+05 4.019690786E+04 1.305978436E+04 4.646387385E+03 1.773884918E+03 7.149048701E+02 3.007834619E+02 1.301552856E+02 5.568941049E+01 2.532881498E+01 1.161086484E+01 5.289498025E+00 2.380394928E+00 9.420891739E-01 3.593093988E-01 1.214685942E-01 4.030621162E-02 p 3.998670736E+05 5.901024940E+04 1.337465457E+04 3.948342858E+03 1.395162440E+03 5.566893959E+02 2.419381700E+02 1.116703961E+02 5.370348174E+01 2.649707280E+01 1.288072064E+01 6.283477534E+00 3.081539832E+00 1.360581953E+00 6.057009635E-01 2.460156259E-01 d 7.149048701E+02 3.007834619E+02 1.301552856E+02 5.568941049E+01 2.532881498E+01 1.161086484E+01 5.289498025E+00 2.380394928E+00 9.420891739E-01 3.593093988E-01 1.214685942E-01 Large component for kappa = -1 1 2 3 4 5 1 4.5811432E-05 1.5198800E-05 6.3806215E-06 2.4685313E-06 6.6738780E-07 2 1.8358919E-04 6.1150787E-05 2.5683247E-05 9.9311305E-06 2.6843471E-06 3 6.5289773E-04 2.1842618E-04 9.1806600E-05 3.5541540E-05 9.6109787E-06 4 2.2177799E-03 7.4667378E-04 3.1402511E-04 1.2137826E-04 3.2800887E-05 5 7.2627601E-03 2.4596533E-03 1.0356431E-03 4.0138455E-04 1.0858080E-04 6 2.2519245E-02 7.7300778E-03 3.2591487E-03 1.2591028E-03 3.4014874E-04 7 6.4279406E-02 2.2615947E-02 9.5743662E-03 3.7184569E-03 1.0064910E-03 8 1.6045996E-01 6.0249499E-02 2.5716037E-02 9.9429314E-03 2.6854919E-03 9 3.1484914E-01 1.3579583E-01 5.9210852E-02 2.3167394E-02 6.2810515E-03 10 3.8177949E-01 2.2190979E-01 1.0103725E-01 3.9331187E-02 1.0620904E-02 11 1.7995740E-01 1.1042669E-01 5.4019201E-02 2.2432921E-02 6.1881187E-03 12 1.0044199E-02 -4.3154648E-01 -2.8114399E-01 -1.2059648E-01 -3.3278032E-02 13 2.4587361E-03 -6.0791892E-01 -5.8924190E-01 -2.5867568E-01 -7.0818544E-02 14 -1.7535657E-03 -1.3784329E-01 5.9645245E-02 1.7841328E-02 3.2100388E-03 15 1.0203382E-03 -6.1544324E-03 8.7271817E-01 6.7471089E-01 2.0644231E-01 16 -5.5231856E-04 9.6899904E-04 3.3532381E-01 3.6500825E-01 1.1192085E-01 17 2.4857522E-04 -5.5536364E-04 -2.4180606E-03 -9.6431566E-01 -3.9540573E-01 18 -1.0729807E-04 3.4156757E-04 5.0549157E-03 -4.5126719E-01 -3.8616186E-01 19 4.1245826E-05 -1.2874789E-04 -1.6983542E-03 2.1203980E-02 4.9173770E-01 20 -1.1712567E-05 3.7115473E-05 4.8591325E-04 -7.3522156E-03 7.7362350E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.2726204E-04 -4.2108096E-05 -1.7672264E-05 -6.8400514E-06 -1.8496154E-06 2 -4.7674482E-04 -1.5788274E-04 -6.6253850E-05 -2.5601351E-05 -6.9183155E-06 3 -1.3185247E-03 -4.3648924E-04 -1.8321485E-04 -7.0949506E-05 -1.9189224E-05 4 -3.1952351E-03 -1.0604730E-03 -4.4511388E-04 -1.7190757E-04 -4.6444756E-05 5 -7.0025453E-03 -2.3299679E-03 -9.7877600E-04 -3.7932534E-04 -1.0262196E-04 6 -1.4086747E-02 -4.7444877E-03 -1.9952492E-03 -7.7026711E-04 -2.0805258E-04 7 -2.5849038E-02 -8.9196980E-03 -3.7665823E-03 -1.4624604E-03 -3.9585293E-04 8 -4.1601242E-02 -1.5333282E-02 -6.5288933E-03 -2.5229766E-03 -6.8135592E-04 9 -5.3053945E-02 -2.2489819E-02 -9.7854340E-03 -3.8275785E-03 -1.0376897E-03 10 -4.2248586E-02 -2.4183384E-02 -1.0992794E-02 -4.2778800E-03 -1.1551268E-03 11 -1.3175591E-02 -8.0366894E-03 -3.9358380E-03 -1.6338664E-03 -4.5062423E-04 12 -4.8110117E-04 2.0310359E-02 1.3197673E-02 5.6591777E-03 1.5615770E-03 13 -7.9935963E-05 1.9368785E-02 1.8736854E-02 8.2236362E-03 2.2513473E-03 14 3.8736138E-05 2.9737572E-03 -1.2758713E-03 -3.7853520E-04 -6.7486822E-05 15 -1.5285920E-05 9.0484910E-05 -1.2686032E-02 -9.8042304E-03 -2.9996784E-03 16 5.5728999E-06 -9.9227675E-06 -3.2711519E-03 -3.5598231E-03 -1.0915792E-03 17 -1.5910889E-06 3.6114329E-06 1.4952314E-05 5.9151548E-03 2.4253076E-03 18 4.3059051E-07 -1.3820888E-06 -1.9202926E-05 1.7095811E-03 1.4628626E-03 19 -9.8970938E-08 3.1747379E-07 3.7601553E-06 -4.6706235E-05 -1.0830776E-03 20 1.7131215E-08 -5.7516334E-08 -6.2227192E-07 9.3288139E-06 -9.8155109E-04 Large component for kappa = 1 1 2 3 1 1.0880454E-04 4.6880012E-05 1.6809619E-05 2 3.6609886E-04 1.5781854E-04 5.6557954E-05 3 1.1903407E-03 5.1441521E-04 1.8473784E-04 4 4.1227657E-03 1.7873889E-03 6.4017258E-04 5 1.4641820E-02 6.4098516E-03 2.3100183E-03 6 4.8013331E-02 2.1349197E-02 7.6693732E-03 7 1.3202981E-01 6.0865350E-02 2.2146200E-02 8 2.7511327E-01 1.3297225E-01 4.8340745E-02 9 3.7906223E-01 1.9470103E-01 7.2719556E-02 10 2.6826190E-01 8.0375642E-02 2.2639610E-02 11 6.6606107E-02 -2.9201248E-01 -1.3638974E-01 12 2.3033724E-03 -5.3610799E-01 -2.9107748E-01 13 1.0174115E-03 -2.8527644E-01 -1.0405033E-01 14 -3.1683255E-04 -3.0155335E-02 4.6248877E-01 15 1.1248363E-04 6.7963197E-04 5.6828236E-01 16 -3.5128473E-05 -2.8271025E-04 1.4923730E-01 Small component for kappa = 1 1 2 3 1 -2.6536316E-05 -1.1456300E-05 -4.1171105E-06 2 -1.2109578E-04 -5.2270388E-05 -1.8695391E-05 3 -4.4459171E-04 -1.9258416E-04 -6.9303472E-05 4 -1.3897464E-03 -6.0298045E-04 -2.1577938E-04 5 -3.7251152E-03 -1.6318080E-03 -5.8842194E-04 6 -8.5492796E-03 -3.8020634E-03 -1.3655463E-03 7 -1.6181321E-02 -7.4622110E-03 -2.7156311E-03 8 -2.3334360E-02 -1.1285690E-02 -4.1028695E-03 9 -2.2462381E-02 -1.1554015E-02 -4.3165757E-03 10 -1.1159311E-02 -3.3531041E-03 -9.4495140E-04 11 -1.8798260E-03 8.5541916E-03 3.9925082E-03 12 -3.9928861E-06 1.0968461E-02 5.9532041E-03 13 1.0384528E-05 4.0888563E-03 1.4921719E-03 14 2.1504442E-05 2.8842762E-04 -4.3994614E-03 15 4.4811607E-06 -3.9269466E-06 -3.6080098E-03 16 8.9381537E-06 1.7947121E-06 -6.0311565E-04 Large component for kappa = -2 1 2 3 1 3.0457454E-06 1.3218874E-06 4.7495221E-07 2 4.1530938E-05 1.7999416E-05 6.4160880E-06 3 3.6433633E-04 1.5848529E-04 5.6942468E-05 4 2.2772890E-03 9.9155341E-04 3.5392353E-04 5 1.0829360E-02 4.7594415E-03 1.7123764E-03 6 4.0827021E-02 1.8205760E-02 6.5231958E-03 7 1.2082902E-01 5.5828298E-02 2.0261115E-02 8 2.6442573E-01 1.2806904E-01 4.6450636E-02 9 3.8061971E-01 1.9693791E-01 7.3344692E-02 10 2.8405078E-01 9.9073615E-02 3.0560544E-02 11 7.6133182E-02 -2.6754008E-01 -1.2469311E-01 12 2.9275033E-03 -5.3769957E-01 -2.8862304E-01 13 1.1917326E-03 -3.0769761E-01 -1.2896973E-01 14 -3.8623190E-04 -3.6359006E-02 4.3567819E-01 15 1.4107020E-04 9.7221463E-04 5.8351877E-01 16 -4.3384349E-05 -3.9018577E-04 1.6893803E-01 Small component for kappa = -2 1 2 3 1 -7.3196547E-06 -3.1748267E-06 -1.1438337E-06 2 -5.7449779E-05 -2.4833016E-05 -8.8372848E-06 3 -2.8830814E-04 -1.2510974E-04 -4.4956851E-05 4 -1.0681724E-03 -4.6381430E-04 -1.6543944E-04 5 -3.1543495E-03 -1.3828100E-03 -4.9737382E-04 6 -7.6866682E-03 -3.4193314E-03 -1.2246077E-03 7 -1.5183292E-02 -7.0002727E-03 -2.5397594E-03 8 -2.2717696E-02 -1.0982522E-02 -3.9821725E-03 9 -2.2751749E-02 -1.1754760E-02 -4.3769483E-03 10 -1.1946643E-02 -4.1676631E-03 -1.2866987E-03 11 -2.2334079E-03 7.8273106E-03 3.6470572E-03 12 -6.0084992E-05 1.0996822E-02 5.9012948E-03 13 -1.7027751E-05 4.4081625E-03 1.8476025E-03 14 3.6514270E-06 3.4610213E-04 -4.1459450E-03 15 -8.8365060E-07 -6.1646635E-06 -3.7052196E-03 16 1.7178593E-07 1.5760844E-06 -6.8366520E-04 Large component for kappa = 2 1 2 1 1.1110191E-03 2.9465990E-04 2 3.9277355E-03 9.9853795E-04 3 2.2406963E-02 5.9501841E-03 4 8.3030936E-02 2.1669531E-02 5 2.1661175E-01 5.8548329E-02 6 3.7534180E-01 9.5268974E-02 7 3.7751765E-01 8.9951814E-02 8 1.6475416E-01 -9.0103573E-02 9 1.7199275E-02 -3.8958385E-01 10 -4.3009718E-04 -4.8775121E-01 11 3.1226834E-04 -2.7381426E-01 Small component for kappa = 2 1 2 1 -2.4504643E-04 -6.5190870E-05 2 -6.3093727E-04 -1.6023594E-04 3 -2.4046213E-03 -6.3878309E-04 4 -5.9283416E-03 -1.5470274E-03 5 -1.0477737E-02 -2.8323876E-03 6 -1.2324965E-02 -3.1285838E-03 7 -8.3725532E-03 -1.9953772E-03 8 -2.4510790E-03 1.3415712E-03 9 -1.5971828E-04 3.6500184E-03 10 2.7919815E-06 2.8222677E-03 11 -8.8945131E-07 9.2120741E-04 Large component for kappa = -3 1 2 1 9.0749545E-04 2.4057059E-04 2 3.6375618E-03 9.1956434E-04 3 2.1291532E-02 5.6325814E-03 4 8.0923469E-02 2.1028455E-02 5 2.1339498E-01 5.7446827E-02 6 3.7349319E-01 9.4568845E-02 7 3.8029031E-01 9.0843450E-02 8 1.6888191E-01 -8.5164787E-02 9 1.8045178E-02 -3.8415877E-01 10 -4.6543109E-04 -4.8960856E-01 11 3.3281630E-04 -2.8119695E-01 Small component for kappa = -3 1 2 1 -2.2578785E-04 -5.9880341E-05 2 -5.9934058E-04 -1.5141996E-04 3 -2.3244008E-03 -6.1484003E-04 4 -5.8083902E-03 -1.5089941E-03 5 -1.0353268E-02 -2.7867335E-03 6 -1.2280781E-02 -3.1090983E-03 7 -8.4430239E-03 -2.0167149E-03 8 -2.5157725E-03 1.2680876E-03 9 -1.6908450E-04 3.5993472E-03 10 2.6839704E-06 2.8331245E-03 11 -1.1168494E-06 9.4608222E-04 Mo(s1d5). Basis set. ATOMIC WEIGHT = 98.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -4.047141587492D+03 Family set (20,16,11:9) -4.047134230960E+03 7.4 mH s 2.114117912E+07 2.848943476E+06 5.653752301E+05 1.397567779E+05 4.036631749E+04 1.310351726E+04 4.656699776E+03 1.775008363E+03 7.137059090E+02 2.993774813E+02 1.289197384E+02 5.495857267E+01 2.484828990E+01 1.135123012E+01 5.163844877E+00 2.302651834E+00 9.326882054E-01 3.467894664E-01 1.128245021E-01 3.733369043E-02 p 4.487974645E+05 6.601008894E+04 1.484830066E+04 4.345849487E+03 1.524838728E+03 6.052346446E+02 2.619987573E+02 1.205889943E+02 5.787275658E+01 2.851750708E+01 1.386733289E+01 6.778911388E+00 3.338352443E+00 1.485451387E+00 6.584512854E-01 2.653508291E-01 d 7.137059090E+02 2.993774813E+02 1.289197384E+02 5.495857267E+01 2.484828990E+01 1.135123012E+01 5.163844877E+00 2.302651834E+00 9.326882054E-01 3.467894664E-01 1.128245021E-01 Large component for kappa = -1 1 2 3 4 5 1 5.0125419E-05 1.6697345E-05 7.0575215E-06 2.7645946E-06 6.7693974E-07 2 1.9954634E-04 6.6752334E-05 2.8227762E-05 1.1050599E-05 2.7052667E-06 3 7.0490415E-04 2.3683268E-04 1.0022658E-04 3.9290457E-05 9.6226323E-06 4 2.3796668E-03 8.0513710E-04 3.4095760E-04 1.3341291E-04 3.2653757E-05 5 7.7551479E-03 2.6388667E-03 1.1188370E-03 4.3916975E-04 1.0759581E-04 6 2.3945674E-02 8.2702110E-03 3.5115842E-03 1.3731591E-03 3.3599105E-04 7 6.8055483E-02 2.4096521E-02 1.0275216E-02 4.0427817E-03 9.9104801E-04 8 1.6862095E-01 6.3994238E-02 2.7527429E-02 1.0771988E-02 2.6352479E-03 9 3.2547178E-01 1.4258331E-01 6.2730058E-02 2.4886159E-02 6.1107439E-03 10 3.7837492E-01 2.2644899E-01 1.0427429E-01 4.1068334E-02 1.0045673E-02 11 1.6223016E-01 8.4315594E-02 4.1319634E-02 1.7839933E-02 4.4784860E-03 12 6.0804515E-03 -4.8563156E-01 -3.2826627E-01 -1.4382617E-01 -3.5937856E-02 13 2.7030950E-03 -5.7871300E-01 -5.8798205E-01 -2.6249515E-01 -6.5166387E-02 14 -1.8659064E-03 -1.0375233E-01 1.8064026E-01 7.8924378E-02 1.8534909E-02 15 1.0678536E-03 -6.5858505E-03 8.8542865E-01 7.5877414E-01 2.1234741E-01 16 -5.7147507E-04 2.1672149E-03 2.5080084E-01 1.9708030E-01 4.7913761E-02 17 2.5696874E-04 -1.0211707E-03 -3.6831698E-03 -1.0087024E+00 -3.7885641E-01 18 -1.0423408E-04 5.0554957E-04 3.6379511E-03 -3.5398976E-01 -2.9397109E-01 19 3.9574947E-05 -1.9067754E-04 -1.1101009E-03 1.7607610E-02 4.4463602E-01 20 -1.1619899E-05 5.6149351E-05 3.1518850E-04 -6.4075767E-03 7.7808724E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.3614023E-04 -4.5219562E-05 -1.9107217E-05 -7.4887099E-06 -1.8340227E-06 2 -5.0966645E-04 -1.6950281E-04 -7.1614945E-05 -2.8013626E-05 -6.8563680E-06 3 -1.4072266E-03 -4.6761931E-04 -1.9761745E-04 -7.7498566E-05 -1.8983373E-05 4 -3.4059085E-03 -1.1354621E-03 -4.7984756E-04 -1.8758538E-04 -4.5902094E-05 5 -7.4560522E-03 -2.4905518E-03 -1.0533950E-03 -4.1347976E-04 -1.0130951E-04 6 -1.4971131E-02 -5.0693054E-03 -2.1466745E-03 -8.3875262E-04 -2.0519381E-04 7 -2.7384248E-02 -9.5006311E-03 -4.0404929E-03 -1.5893162E-03 -3.8960548E-04 8 -4.3749422E-02 -1.6284984E-02 -6.9873569E-03 -2.7326427E-03 -6.6843439E-04 9 -5.4847225E-02 -2.3596591E-02 -1.0358424E-02 -4.1080930E-03 -1.0087031E-03 10 -4.1818278E-02 -2.4632464E-02 -1.1323539E-02 -4.4583031E-03 -1.0904804E-03 11 -1.1833705E-02 -6.1385765E-03 -3.0166900E-03 -1.3013828E-03 -3.2659300E-04 12 -2.8930656E-04 2.2716689E-02 1.5315252E-02 6.7078417E-03 1.6760302E-03 13 -8.7050535E-05 1.8267395E-02 1.8522524E-02 8.2673417E-03 2.0523706E-03 14 4.0726242E-05 2.2127239E-03 -3.8377937E-03 -1.6740535E-03 -3.9293556E-04 15 -1.5783842E-05 9.5848752E-05 -1.2717800E-02 -1.0894542E-02 -3.0487725E-03 16 5.6598602E-06 -2.1390876E-05 -2.4065827E-03 -1.8910182E-03 -4.5985355E-04 17 -1.6303319E-06 6.4905040E-06 2.2631929E-05 6.1566208E-03 2.3122248E-03 18 4.0830411E-07 -1.9844998E-06 -1.3598861E-05 1.3174689E-03 1.0940459E-03 19 -9.0545535E-08 4.4359043E-07 2.3780587E-06 -3.7371368E-05 -9.4384186E-04 20 1.6025868E-08 -8.0813107E-08 -3.9157685E-07 7.8221547E-06 -9.5011509E-04 Large component for kappa = 1 1 2 3 1 1.1025317E-04 4.7926239E-05 1.7463927E-05 2 3.6902424E-04 1.6049242E-04 5.8452810E-05 3 1.1852759E-03 5.1673362E-04 1.8857525E-04 4 4.0411046E-03 1.7674801E-03 6.4337571E-04 5 1.4227164E-02 6.2822864E-03 2.3008309E-03 6 4.6640320E-02 2.0913703E-02 7.6354783E-03 7 1.2898598E-01 5.9933676E-02 2.2163715E-02 8 2.7145052E-01 1.3224578E-01 4.8872943E-02 9 3.7919984E-01 1.9638353E-01 7.4574717E-02 10 2.7353990E-01 8.6450921E-02 2.5397111E-02 11 6.9646093E-02 -2.8760306E-01 -1.3755994E-01 12 2.4405186E-03 -5.3944670E-01 -3.0013394E-01 13 1.0446476E-03 -2.8686936E-01 -1.0315022E-01 14 -3.4368501E-04 -3.0304662E-02 4.7138178E-01 15 1.1236690E-04 4.6607138E-04 5.6121182E-01 16 -3.8963122E-05 -3.5271274E-04 1.5148010E-01 Small component for kappa = 1 1 2 3 1 -2.6939333E-05 -1.1733276E-05 -4.2849977E-06 2 -1.2141771E-04 -5.2879626E-05 -1.9221561E-05 3 -4.4370389E-04 -1.9391529E-04 -7.0918090E-05 4 -1.3879004E-03 -6.0757797E-04 -2.2096665E-04 5 -3.7314604E-03 -1.6488700E-03 -6.0426460E-04 6 -8.6054196E-03 -3.8594402E-03 -1.4087455E-03 7 -1.6405185E-02 -7.6255663E-03 -2.8204838E-03 8 -2.3895440E-02 -1.1649335E-02 -4.3052189E-03 9 -2.3312556E-02 -1.2091196E-02 -4.5928954E-03 10 -1.1800212E-02 -3.7411961E-03 -1.0997665E-03 11 -2.0388035E-03 8.7418396E-03 4.1778615E-03 12 -4.4667994E-06 1.1463810E-02 6.3757627E-03 13 1.1727025E-05 4.2797672E-03 1.5398903E-03 14 2.3842135E-05 3.0291913E-04 -4.6851746E-03 15 5.2233059E-06 -2.6477643E-06 -3.7149695E-03 16 9.8319848E-06 2.1836735E-06 -6.3571262E-04 Large component for kappa = -2 1 2 3 1 2.8628437E-06 1.2541554E-06 4.5771813E-07 2 3.8597919E-05 1.6887024E-05 6.1138909E-06 3 3.3982960E-04 1.4921993E-04 5.4459822E-05 4 2.1441510E-03 9.4238983E-04 3.4165707E-04 5 1.0296895E-02 4.5670069E-03 1.6690399E-03 6 3.9200609E-02 1.7635888E-02 6.4183552E-03 7 1.1728508E-01 5.4642967E-02 2.0144262E-02 8 2.6002998E-01 1.2698928E-01 4.6795105E-02 9 3.8036572E-01 1.9850618E-01 7.5124344E-02 10 2.9004072E-01 1.0599270E-01 3.3791194E-02 11 7.9974367E-02 -2.6151723E-01 -1.2480133E-01 12 3.1540770E-03 -5.4094818E-01 -2.9731319E-01 13 1.2307276E-03 -3.1048411E-01 -1.3006369E-01 14 -4.1897197E-04 -3.6792855E-02 4.4363781E-01 15 1.4235892E-04 7.1862699E-04 5.7708762E-01 16 -4.7991045E-05 -4.7160352E-04 1.7230595E-01 Small component for kappa = -2 1 2 3 1 -6.9699440E-06 -3.0515229E-06 -1.1169892E-06 2 -5.5057970E-05 -2.4022786E-05 -8.6816777E-06 3 -2.7960904E-04 -1.2246592E-04 -4.4702450E-05 4 -1.0479063E-03 -4.5923789E-04 -1.6636968E-04 5 -3.1244078E-03 -1.3820609E-03 -5.0492771E-04 6 -7.6816070E-03 -3.4469440E-03 -1.2538568E-03 7 -1.5323647E-02 -7.1229470E-03 -2.6250263E-03 8 -2.3206920E-02 -1.1311136E-02 -4.1667581E-03 9 -2.3600651E-02 -1.2297436E-02 -4.6529822E-03 10 -1.2655804E-02 -4.6252586E-03 -1.4757517E-03 11 -2.4345572E-03 7.9378693E-03 3.7869392E-03 12 -6.7248125E-05 1.1491099E-02 6.3139309E-03 13 -1.8302387E-05 4.6298527E-03 1.9394458E-03 14 4.1397675E-06 3.6595859E-04 -4.4111632E-03 15 -9.2933927E-07 -4.7473278E-06 -3.8206253E-03 16 1.9762235E-07 1.9788180E-06 -7.2417819E-04 Large component for kappa = 2 1 2 1 1.2700444E-03 3.3536659E-04 2 4.5746770E-03 1.1895349E-03 3 2.5687409E-02 6.8159314E-03 4 9.4557674E-02 2.5080223E-02 5 2.3912430E-01 6.4622517E-02 6 3.9219191E-01 1.0079268E-01 7 3.6119541E-01 7.6967346E-02 8 1.2965114E-01 -1.3005074E-01 9 9.3165575E-03 -4.0829218E-01 10 5.4221523E-04 -4.6642213E-01 11 1.0665676E-04 -2.6070504E-01 Small component for kappa = 2 1 2 1 -2.7987439E-04 -7.4003674E-05 2 -7.3329806E-04 -1.9058805E-04 3 -2.7443891E-03 -7.2832777E-04 4 -6.7080830E-03 -1.7791495E-03 5 -1.1457474E-02 -3.0966923E-03 6 -1.2734196E-02 -3.2730418E-03 7 -7.9143937E-03 -1.6869224E-03 8 -1.8965500E-03 1.9044721E-03 9 -8.5409037E-05 3.8061795E-03 10 -2.7622467E-06 2.6514029E-03 11 -1.9467985E-07 8.4531949E-04 Large component for kappa = -3 1 2 1 1.0358843E-03 2.7207472E-04 2 4.2342249E-03 1.0925685E-03 3 2.4407230E-02 6.4320777E-03 4 9.2166234E-02 2.4271440E-02 5 2.3568041E-01 6.3267911E-02 6 3.9075755E-01 9.9909131E-02 7 3.6481299E-01 7.8279939E-02 8 1.3347651E-01 -1.2410691E-01 9 9.8343218E-03 -4.0252831E-01 10 5.5204185E-04 -4.6845926E-01 11 1.1645567E-04 -2.7035195E-01 Small component for kappa = -3 1 2 1 -2.5733581E-04 -6.7589920E-05 2 -6.9598021E-04 -1.7950876E-04 3 -2.6518147E-03 -6.9870147E-04 4 -6.5723309E-03 -1.7303821E-03 5 -1.1326208E-02 -3.0399885E-03 6 -1.2704476E-02 -3.2478345E-03 7 -8.0029506E-03 -1.7171695E-03 8 -1.9556915E-03 1.8176153E-03 9 -9.1675130E-05 3.7526243E-03 10 -3.1485113E-06 2.6630968E-03 11 -3.7465458E-07 8.7663182E-04 Tc(s2d5). Basis set. ATOMIC WEIGHT = 98.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -4.284113402027D+03 Family set (20,16,11:9) -4.284106409565E+03 7.0 mH s 2.315172752E+07 3.176410602E+06 6.358113185E+05 1.577429750E+05 4.561600787E+04 1.480660795E+04 5.258776665E+03 2.003306410E+03 8.053350813E+02 3.379828766E+02 1.460573604E+02 6.239008441E+01 2.836728035E+01 1.303598818E+01 5.972654478E+00 2.705235908E+00 1.123243554E+00 4.369031537E-01 1.508423409E-01 4.731723709E-02 p 5.157215126E+05 7.558661400E+04 1.685987110E+04 4.885688881E+03 1.700035647E+03 6.705935832E+02 2.889489724E+02 1.325591794E+02 6.346667341E+01 3.123935739E+01 1.522407108E+01 7.460182734E+00 3.684828407E+00 1.651865009E+00 7.388190976E-01 3.004786081E-01 d 8.053350813E+02 3.379828766E+02 1.460573604E+02 6.239008441E+01 2.836728035E+01 1.303598818E+01 5.972654478E+00 2.705235908E+00 1.123243554E+00 4.369031537E-01 1.508423409E-01 Large component for kappa = -1 1 2 3 4 5 1 5.0400315E-05 1.6856294E-05 7.1726924E-06 2.8736418E-06 7.6361840E-07 2 1.9706825E-04 6.6175936E-05 2.8173114E-05 1.1281716E-05 2.9969902E-06 3 6.8320038E-04 2.3049085E-04 9.8199030E-05 3.9367412E-05 1.0463983E-05 4 2.2666494E-03 7.6985535E-04 3.2823908E-04 1.3139844E-04 3.4895837E-05 5 7.2893590E-03 2.4916152E-03 1.0635186E-03 4.2683587E-04 1.1350952E-04 6 2.2333157E-02 7.7381512E-03 3.3080611E-03 1.3236928E-03 3.5138235E-04 7 6.3348011E-02 2.2490364E-02 9.6520059E-03 3.8818426E-03 1.0330897E-03 8 1.5800096E-01 5.9774277E-02 2.5869200E-02 1.0361094E-02 2.7493381E-03 9 3.1161484E-01 1.3499942E-01 5.9653664E-02 2.4171830E-02 6.4456856E-03 10 3.8256851E-01 2.2194913E-01 1.0244678E-01 4.1336906E-02 1.0961304E-02 11 1.8453029E-01 1.1391657E-01 5.6252137E-02 2.4136834E-02 6.5771761E-03 12 1.1012586E-02 -4.2819825E-01 -2.8386287E-01 -1.2648081E-01 -3.4442588E-02 13 2.3889515E-03 -6.1044948E-01 -6.0124389E-01 -2.7538279E-01 -7.4011955E-02 14 -1.7740664E-03 -1.3910387E-01 6.4151687E-02 2.1170896E-02 3.3486258E-03 15 1.0675391E-03 -6.4400398E-03 8.8761826E-01 7.3530994E-01 2.2487140E-01 16 -6.0282892E-04 1.3350450E-03 3.2273505E-01 3.4304938E-01 9.8674940E-02 17 2.8311337E-04 -7.3024488E-04 -2.9924618E-03 -9.8184583E-01 -3.9417866E-01 18 -1.1835800E-04 4.1673677E-04 5.1298756E-03 -4.4468356E-01 -3.7378702E-01 19 4.3246917E-05 -1.4995656E-04 -1.5648449E-03 1.4662444E-02 4.5178775E-01 20 -1.1378335E-05 4.0091923E-05 4.1339526E-04 -5.4540596E-03 8.0587286E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.3376444E-04 -4.4615736E-05 -1.8978771E-05 -7.6069152E-06 -2.0219437E-06 2 -5.0080316E-04 -1.6718430E-04 -7.1114326E-05 -2.8457510E-05 -7.5572989E-06 3 -1.3774704E-03 -4.5968814E-04 -1.9556730E-04 -7.8423350E-05 -2.0850599E-05 4 -3.3285548E-03 -1.1136114E-03 -4.7380975E-04 -1.8950881E-04 -5.0311904E-05 5 -7.2828536E-03 -2.4427278E-03 -1.0400252E-03 -4.1737058E-04 -1.1100780E-04 6 -1.4641371E-02 -4.9696057E-03 -2.1185643E-03 -8.4704927E-04 -2.2480058E-04 7 -2.6881072E-02 -9.3429425E-03 -3.9983878E-03 -1.6075524E-03 -4.2783617E-04 8 -4.3382757E-02 -1.6080691E-02 -6.9407989E-03 -2.7781944E-03 -7.3708926E-04 9 -5.5692789E-02 -2.3671022E-02 -1.0434982E-02 -4.2267731E-03 -1.1270882E-03 10 -4.4914371E-02 -2.5619009E-02 -1.1803333E-02 -4.7608762E-03 -1.2623526E-03 11 -1.4334462E-02 -8.7879342E-03 -4.3448098E-03 -1.8636555E-03 -5.0771363E-04 12 -5.5935294E-04 2.1324200E-02 1.4095420E-02 6.2779744E-03 1.7095416E-03 13 -8.2439355E-05 2.0587047E-02 2.0232050E-02 9.2643118E-03 2.4897857E-03 14 4.1667530E-05 3.1804132E-03 -1.4531498E-03 -4.7557422E-04 -7.4261555E-05 15 -1.7065310E-05 1.0079445E-04 -1.3710837E-02 -1.1353492E-02 -3.4719280E-03 16 6.5164993E-06 -1.4519660E-05 -3.3566633E-03 -3.5670411E-03 -1.0261250E-03 17 -1.9903330E-06 5.1798450E-06 2.0224250E-05 6.5763800E-03 2.6400287E-03 18 5.2788752E-07 -1.8612743E-06 -2.1506151E-05 1.8576620E-03 1.5614057E-03 19 -1.1697360E-07 4.1221718E-07 3.8675305E-06 -3.5985590E-05 -1.1088906E-03 20 1.8453070E-08 -6.7721027E-08 -5.7566893E-07 7.4964804E-06 -1.1078317E-03 Large component for kappa = 1 1 2 3 1 1.0959410E-04 4.8042892E-05 1.8010308E-05 2 3.6462369E-04 1.5991903E-04 5.9924033E-05 3 1.1548886E-03 5.0767250E-04 1.9058107E-04 4 3.8638620E-03 1.7040488E-03 6.3823420E-04 5 1.3455599E-02 5.9889532E-03 2.2562256E-03 6 4.4113356E-02 1.9929470E-02 7.4863748E-03 7 1.2311829E-01 5.7575234E-02 2.1899681E-02 8 2.6356450E-01 1.2918617E-01 4.9130620E-02 9 3.7805583E-01 1.9714122E-01 7.7004455E-02 10 2.8412288E-01 9.9372755E-02 3.1759919E-02 11 7.6878085E-02 -2.7026492E-01 -1.3434797E-01 12 3.0444240E-03 -5.4194479E-01 -3.1067609E-01 13 1.1035585E-03 -3.0094363E-01 -1.1879285E-01 14 -3.7840578E-04 -3.3627104E-02 4.7481335E-01 15 1.2216237E-04 5.0674707E-04 5.6860831E-01 16 -4.1441306E-05 -3.3693734E-04 1.4604835E-01 Small component for kappa = 1 1 2 3 1 -2.6781384E-05 -1.1762394E-05 -4.4187949E-06 2 -1.1902850E-04 -5.2282837E-05 -1.9554615E-05 3 -4.3263161E-04 -1.9066991E-04 -7.1732727E-05 4 -1.3547359E-03 -5.9809708E-04 -2.2381221E-04 5 -3.6581266E-03 -1.6294901E-03 -6.1429324E-04 6 -8.4963364E-03 -3.8393480E-03 -1.4418928E-03 7 -1.6383725E-02 -7.6646528E-03 -2.9159419E-03 8 -2.4284748E-02 -1.1911479E-02 -4.5301215E-03 9 -2.4321391E-02 -1.2701607E-02 -4.9628488E-03 10 -1.2825406E-02 -4.5014333E-03 -1.4397839E-03 11 -2.3622063E-03 8.6076686E-03 4.2748943E-03 12 -1.4904983E-05 1.2081875E-02 6.9232243E-03 13 1.2875907E-05 4.7170561E-03 1.8630083E-03 14 2.6972135E-05 3.5437444E-04 -4.9763582E-03 15 5.5996606E-06 -3.0895935E-06 -3.9870111E-03 16 1.1264638E-05 2.2951209E-06 -6.5206680E-04 Large component for kappa = -2 1 2 3 1 2.5994094E-06 1.1488786E-06 4.3153203E-07 2 3.4573050E-05 1.5263879E-05 5.6885824E-06 3 3.0547242E-04 1.3533338E-04 5.0834891E-05 4 1.9488095E-03 8.6422769E-04 3.2252594E-04 5 9.4742562E-03 4.2379464E-03 1.5939588E-03 6 3.6533013E-02 1.6567388E-02 6.2063837E-03 7 1.1101915E-01 5.2078802E-02 1.9756525E-02 8 2.5126734E-01 1.2350245E-01 4.6853560E-02 9 3.7828252E-01 1.9876823E-01 7.7409365E-02 10 3.0111370E-01 1.1921211E-01 4.0509781E-02 11 8.8427393E-02 -2.4230524E-01 -1.2041089E-01 12 3.9908431E-03 -5.4204292E-01 -3.0705971E-01 13 1.2955261E-03 -3.2595833E-01 -1.4751739E-01 14 -4.5779789E-04 -4.0963410E-02 4.4493196E-01 15 1.5360599E-04 7.6882459E-04 5.8604909E-01 16 -5.0877719E-05 -4.5951974E-04 1.6739269E-01 Small component for kappa = -2 1 2 3 1 -6.4339347E-06 -2.8418790E-06 -1.0707730E-06 2 -5.1173221E-05 -2.2529717E-05 -8.3803271E-06 3 -2.6347033E-04 -1.1641620E-04 -4.3736223E-05 4 -1.0011992E-03 -4.4264459E-04 -1.6506114E-04 5 -3.0217449E-03 -1.3478237E-03 -5.0676760E-04 6 -7.5177508E-03 -3.3999017E-03 -1.2729770E-03 7 -1.5215086E-02 -7.1199667E-03 -2.7000411E-03 8 -2.3499654E-02 -1.1526251E-02 -4.3711989E-03 9 -2.4575449E-02 -1.2891375E-02 -5.0193222E-03 10 -1.3751994E-02 -5.4433524E-03 -1.8508443E-03 11 -2.8208175E-03 7.7046222E-03 3.8274488E-03 12 -8.9249205E-05 1.2078853E-02 6.8404436E-03 13 -2.0244010E-05 5.1067205E-03 2.3110266E-03 14 4.7720390E-06 4.2967132E-04 -4.6652128E-03 15 -1.0627820E-06 -5.3797474E-06 -4.1099424E-03 16 2.2304202E-07 2.0513126E-06 -7.4865395E-04 Large component for kappa = 2 1 2 1 1.1499054E-03 3.3879606E-04 2 4.0409624E-03 1.1676708E-03 3 2.3090330E-02 6.8342176E-03 4 8.6137894E-02 2.5421655E-02 5 2.2395584E-01 6.7622170E-02 6 3.8383171E-01 1.1047543E-01 7 3.7281202E-01 9.2432485E-02 8 1.4638174E-01 -1.2271398E-01 9 1.2944151E-02 -4.2245898E-01 10 4.4021015E-04 -4.6882194E-01 11 1.6815605E-04 -2.2368715E-01 Small component for kappa = 2 1 2 1 -2.6466471E-04 -7.8118486E-05 2 -6.8457730E-04 -1.9768998E-04 3 -2.6170274E-03 -7.7476080E-04 4 -6.5026092E-03 -1.9189730E-03 5 -1.1458472E-02 -3.4602401E-03 6 -1.3352193E-02 -3.8435356E-03 7 -8.7845423E-03 -2.1785888E-03 8 -2.3209492E-03 1.9476623E-03 9 -1.3064256E-04 4.3217893E-03 10 -2.3966397E-06 2.9913001E-03 11 -4.1708664E-07 8.3861813E-04 Large component for kappa = -3 1 2 1 9.1933068E-04 2.7006817E-04 2 3.7104565E-03 1.0656720E-03 3 2.1823193E-02 6.4276493E-03 4 8.3739977E-02 2.4582774E-02 5 2.2038537E-01 6.6223274E-02 6 3.8201641E-01 1.0959029E-01 7 3.7623083E-01 9.3893916E-02 8 1.5060063E-01 -1.1652715E-01 9 1.3652512E-02 -4.1677108E-01 10 4.4435885E-04 -4.7185905E-01 11 1.8233508E-04 -2.3223907E-01 Small component for kappa = -3 1 2 1 -2.4172863E-04 -7.1017130E-05 2 -6.4675210E-04 -1.8565525E-04 3 -2.5210212E-03 -7.4236814E-04 4 -6.3589394E-03 -1.8662363E-03 5 -1.1313642E-02 -3.3989723E-03 6 -1.3308990E-02 -3.8173849E-03 7 -8.8761204E-03 -2.2150348E-03 8 -2.3917592E-03 1.8496561E-03 9 -1.3967646E-04 4.2638442E-03 10 -2.8485535E-06 3.0108391E-03 11 -6.7968964E-07 8.7073207E-04 Ru(s2d6). Basis set. ATOMIC WEIGHT = 102.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -4.529213882579D+03 Family set (20,16,11:9) -4.529206421196E+03 7.5 mH s 2.400828961E+07 3.335980991E+06 6.719074161E+05 1.671499782E+05 4.838190125E+04 1.570416098E+04 5.574494583E+03 2.121596313E+03 8.518533149E+02 3.570616683E+02 1.541883760E+02 6.582105578E+01 2.992165259E+01 1.376455514E+01 6.323180985E+00 2.868086672E+00 1.210467300E+00 4.747291982E-01 1.652171681E-01 5.054188791E-02 p 5.811609796E+05 8.495071185E+04 1.881562829E+04 5.405181715E+03 1.866733928E+03 7.321628455E+02 3.141260088E+02 1.436659701E+02 6.863115818E+01 3.373734113E+01 1.645682467E+01 8.077310603E+00 4.000796283E+00 1.803821578E+00 8.080862446E-01 3.289312361E-01 d 8.518533149E+02 3.570616683E+02 1.541883760E+02 6.582105578E+01 2.992165259E+01 1.376455514E+01 6.323180985E+00 2.868086672E+00 1.210467300E+00 4.747291982E-01 1.652171681E-01 Large component for kappa = -1 1 2 3 4 5 1 5.3022648E-05 1.7803973E-05 7.6230796E-06 3.0973103E-06 8.1322537E-07 2 2.0482818E-04 6.9058801E-05 2.9583961E-05 1.2014448E-05 3.1534303E-06 3 7.0127891E-04 2.3757252E-04 1.0184808E-04 4.1408185E-05 1.0875213E-05 4 2.2993413E-03 7.8435678E-04 3.3653178E-04 1.3662943E-04 3.5849720E-05 5 7.3254377E-03 2.5154449E-03 1.0804542E-03 4.3977531E-04 1.1556150E-04 6 2.2299329E-02 7.7625994E-03 3.3397181E-03 1.3553515E-03 3.5545285E-04 7 6.3024270E-02 2.2477485E-02 9.7073706E-03 3.9594941E-03 1.0413109E-03 8 1.5705765E-01 5.9651311E-02 2.5981309E-02 1.0554304E-02 2.7666968E-03 9 3.1032265E-01 1.3478643E-01 5.9928841E-02 2.4629407E-02 6.4910374E-03 10 3.8278821E-01 2.2202511E-01 1.0313280E-01 4.2215696E-02 1.1056713E-02 11 1.8624992E-01 1.1493444E-01 5.6995900E-02 2.4796728E-02 6.6895372E-03 12 1.1380612E-02 -4.2762177E-01 -2.8593921E-01 -1.2943832E-01 -3.4883264E-02 13 2.3633477E-03 -6.1109353E-01 -6.0671410E-01 -2.8272146E-01 -7.5048128E-02 14 -1.7841057E-03 -1.3906275E-01 6.8376415E-02 2.3799709E-02 3.7248922E-03 15 1.0864138E-03 -6.5268646E-03 8.9497157E-01 7.6469659E-01 2.3264482E-01 16 -6.2205717E-04 1.5023364E-03 3.1534724E-01 3.2431762E-01 8.9144768E-02 17 2.9696996E-04 -8.1082715E-04 -3.3484982E-03 -9.8954960E-01 -3.9148981E-01 18 -1.2290503E-04 4.5029773E-04 5.1385226E-03 -4.3680007E-01 -3.6548548E-01 19 4.3985429E-05 -1.5903329E-04 -1.5047433E-03 1.1992128E-02 4.3614947E-01 20 -1.1201002E-05 4.1164569E-05 3.8397794E-04 -4.6846793E-03 8.1731111E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.3751348E-04 -4.6047863E-05 -1.9709553E-05 -8.0116907E-06 -2.1041758E-06 2 -5.1455579E-04 -1.7245687E-04 -7.3814671E-05 -2.9956028E-05 -7.8597180E-06 3 -1.4105612E-03 -4.7260407E-04 -2.0230889E-04 -8.2275030E-05 -2.1614654E-05 4 -3.4019487E-03 -1.1426924E-03 -4.8922235E-04 -1.9844310E-04 -5.2049658E-05 5 -7.4342286E-03 -2.5033997E-03 -1.0724579E-03 -4.3647707E-04 -1.1471362E-04 6 -1.4935614E-02 -5.0891041E-03 -2.1831031E-03 -8.8521863E-04 -2.3209372E-04 7 -2.7420647E-02 -9.5650781E-03 -4.1186993E-03 -1.6793721E-03 -4.4167652E-04 8 -4.4301015E-02 -1.6469939E-02 -7.1533290E-03 -2.9039523E-03 -7.6111163E-04 9 -5.7021839E-02 -2.4275900E-02 -1.0766577E-02 -4.4231222E-03 -1.1656788E-03 10 -4.6211352E-02 -2.6330533E-02 -1.2206927E-02 -4.9947554E-03 -1.3080738E-03 11 -1.4877551E-02 -9.1135674E-03 -4.5253196E-03 -1.9681361E-03 -5.3080630E-04 12 -5.9429310E-04 2.1869983E-02 1.4579189E-02 6.5968371E-03 1.7777875E-03 13 -8.3888310E-05 2.1168114E-02 2.0967711E-02 9.7679518E-03 2.5927849E-03 14 4.3133108E-05 3.2674454E-03 -1.5913922E-03 -5.4947484E-04 -8.4909426E-05 15 -1.7906563E-05 1.0521052E-04 -1.4224505E-02 -1.2148616E-02 -3.6957896E-03 16 6.9409370E-06 -1.6811628E-05 -3.3773011E-03 -3.4725449E-03 -9.5463178E-04 17 -2.1736534E-06 5.9719525E-06 2.3498234E-05 6.8805681E-03 2.7219282E-03 18 5.7363178E-07 -2.0987449E-06 -2.2465178E-05 1.9020807E-03 1.5914441E-03 19 -1.2521439E-07 4.5811219E-07 3.8959038E-06 -3.0797986E-05 -1.1203526E-03 20 1.8989311E-08 -7.2198360E-08 -5.5375059E-07 6.6536055E-06 -1.1612102E-03 Large component for kappa = 1 1 2 3 1 1.1037359E-04 4.8767122E-05 1.8610520E-05 2 3.6544855E-04 1.6154730E-04 6.1624922E-05 3 1.1445794E-03 5.0706380E-04 1.9376268E-04 4 3.7679251E-03 1.6747700E-03 6.3860459E-04 5 1.2985598E-02 5.8236265E-03 2.2332744E-03 6 4.2517464E-02 1.9349688E-02 7.3997286E-03 7 1.1937127E-01 5.6190700E-02 2.1756492E-02 8 2.5850847E-01 1.2752955E-01 4.9383511E-02 9 3.7725042E-01 1.9803100E-01 7.8754581E-02 10 2.9085270E-01 1.0740055E-01 3.5805345E-02 11 8.1597498E-02 -2.6085540E-01 -1.3309555E-01 12 3.4465648E-03 -5.4443400E-01 -3.1925307E-01 13 1.1284974E-03 -3.0735612E-01 -1.2449939E-01 14 -4.0345550E-04 -3.5091862E-02 4.7996860E-01 15 1.2427243E-04 4.1092453E-04 5.6834475E-01 16 -4.3928986E-05 -3.6221406E-04 1.4498166E-01 Small component for kappa = 1 1 2 3 1 -2.7055422E-05 -1.1976014E-05 -4.5796766E-06 2 -1.1870073E-04 -5.2556206E-05 -2.0011924E-05 3 -4.2889085E-04 -1.9051438E-04 -7.2962260E-05 4 -1.3430185E-03 -5.9766581E-04 -2.2768901E-04 5 -3.6372423E-03 -1.6326213E-03 -6.2653974E-04 6 -8.4910470E-03 -3.8653312E-03 -1.4778264E-03 7 -1.6506056E-02 -7.7728686E-03 -3.0102036E-03 8 -2.4758215E-02 -1.2222771E-02 -4.7331350E-03 9 -2.5219635E-02 -1.3258917E-02 -5.2746124E-03 10 -1.3639171E-02 -5.0552376E-03 -1.6867391E-03 11 -2.6075882E-03 8.6380405E-03 4.4027989E-03 12 -2.1589524E-05 1.2629575E-02 7.4026198E-03 13 1.4586120E-05 5.0200326E-03 2.0345910E-03 14 2.9904835E-05 3.8645087E-04 -5.2564578E-03 15 6.2241263E-06 -2.5109906E-06 -4.1677446E-03 16 1.2532555E-05 2.5542336E-06 -6.7713501E-04 Large component for kappa = -2 1 2 3 1 2.4264996E-06 1.0814097E-06 4.1346064E-07 2 3.1846211E-05 1.4180282E-05 5.3793375E-06 3 2.8184658E-04 1.2591734E-04 4.8146030E-05 4 1.8142783E-03 8.1139647E-04 3.0823613E-04 5 8.9116551E-03 4.0187221E-03 1.5385518E-03 6 3.4726332E-02 1.5871387E-02 6.0521144E-03 7 1.0680969E-01 5.0455688E-02 1.9482351E-02 8 2.4540377E-01 1.2144823E-01 4.6906823E-02 9 3.7681011E-01 1.9935899E-01 7.9038234E-02 10 3.0842367E-01 1.2783345E-01 4.4961230E-02 11 9.4182631E-02 -2.3110415E-01 -1.1800521E-01 12 4.5760794E-03 -5.4379447E-01 -3.1501445E-01 13 1.3271333E-03 -3.3371134E-01 -1.5519061E-01 14 -4.8700936E-04 -4.2994789E-02 4.4850913E-01 15 1.5672946E-04 6.5394656E-04 5.8683555E-01 16 -5.3891358E-05 -4.9261459E-04 1.6727377E-01 Small component for kappa = -2 1 2 3 1 -6.0721490E-06 -2.7044050E-06 -1.0374364E-06 2 -4.8545595E-05 -2.1554399E-05 -8.1598909E-06 3 -2.5283400E-04 -1.1264351E-04 -4.3078642E-05 4 -9.7237928E-04 -4.3348737E-04 -1.6453344E-04 5 -2.9656578E-03 -1.3333550E-03 -5.1028482E-04 6 -7.4503158E-03 -3.3952544E-03 -1.2939452E-03 7 -1.5246219E-02 -7.1835126E-03 -2.7726658E-03 8 -2.3882539E-02 -1.1792882E-02 -4.5529935E-03 9 -2.5452831E-02 -1.3442116E-02 -5.3279301E-03 10 -1.4638722E-02 -6.0651412E-03 -2.1343359E-03 11 -3.1240464E-03 7.6388708E-03 3.8991245E-03 12 -1.0648793E-04 1.2608974E-02 7.3018817E-03 13 -2.1609987E-05 5.4478749E-03 2.5333850E-03 14 5.3064293E-06 4.7127790E-04 -4.9142392E-03 15 -1.1340530E-06 -4.7822133E-06 -4.3040695E-03 16 2.4735761E-07 2.3007218E-06 -7.8274427E-04 Large component for kappa = 2 1 2 1 1.1712881E-03 3.5859242E-04 2 4.1042778E-03 1.2426088E-03 3 2.3454080E-02 7.2223925E-03 4 8.7696693E-02 2.7072474E-02 5 2.2760605E-01 7.1563566E-02 6 3.8775752E-01 1.1685807E-01 7 3.6995772E-01 9.1907573E-02 8 1.3828781E-01 -1.3935519E-01 9 1.1188161E-02 -4.3358558E-01 10 7.4318675E-04 -4.5779151E-01 11 1.2622346E-04 -2.0575656E-01 Small component for kappa = 2 1 2 1 -2.7491013E-04 -8.4271001E-05 2 -7.1279356E-04 -2.1570477E-04 3 -2.7270421E-03 -8.3990648E-04 4 -6.7961180E-03 -2.0978964E-03 5 -1.1956900E-02 -3.7599364E-03 6 -1.3859166E-02 -4.1773131E-03 7 -8.9687021E-03 -2.2287764E-03 8 -2.2572778E-03 2.2773195E-03 9 -1.1685191E-04 4.6045868E-03 10 -4.4750914E-06 3.0447164E-03 11 -2.5383444E-07 8.0730646E-04 Large component for kappa = -3 1 2 1 9.2631429E-04 2.8244722E-04 2 3.7520602E-03 1.1287793E-03 3 2.2105925E-02 6.7703346E-03 4 8.5144550E-02 2.6131872E-02 5 2.2384906E-01 7.0014327E-02 6 3.8596962E-01 1.1588804E-01 7 3.7371012E-01 9.3694064E-02 8 1.4255568E-01 -1.3253688E-01 9 1.1833321E-02 -4.2785126E-01 10 7.6323094E-04 -4.6142795E-01 11 1.3866685E-04 -2.1481832E-01 Small component for kappa = -3 1 2 1 -2.4994886E-04 -7.6207135E-05 2 -6.7151598E-04 -2.0192059E-04 3 -2.6223241E-03 -8.0292824E-04 4 -6.6394259E-03 -2.0371342E-03 5 -1.1801048E-02 -3.6902850E-03 6 -1.3817058E-02 -4.1478743E-03 7 -9.0718029E-03 -2.2743178E-03 8 -2.3312114E-03 2.1661737E-03 9 -1.2567235E-04 4.5439785E-03 10 -5.0915155E-06 3.0690903E-03 11 -5.3969775E-07 8.4292176E-04 Rh(s2d7). Basis set. ATOMIC WEIGHT = 103.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -4.782562859741D+03 Family set (20,16,11:9) -4.782554881469E+03 8.0 mH s 2.504589046E+07 3.516802141E+06 7.118294374E+05 1.774187455E+05 5.137305910E+04 1.666730808E+04 5.911285357E+03 2.247420757E+03 9.012853917E+02 3.773045947E+02 1.628015414E+02 6.943719141E+01 3.155575148E+01 1.452946869E+01 6.691662876E+00 3.038073439E+00 1.298012773E+00 5.126478264E-01 1.796213417E-01 5.365590489E-02 p 6.537960404E+05 9.533847544E+04 2.097657773E+04 5.974871395E+03 2.047986019E+03 7.986160459E+02 3.411370149E+02 1.555238274E+02 7.412431863E+01 3.638716636E+01 1.776492895E+01 8.730408221E+00 4.334195297E+00 1.963163122E+00 8.804620931E-01 3.586440626E-01 d 9.012853917E+02 3.773045947E+02 1.628015414E+02 6.943719141E+01 3.155575148E+01 1.452946869E+01 6.691662876E+00 3.038073439E+00 1.298012773E+00 5.126478264E-01 1.796213417E-01 Large component for kappa = -1 1 2 3 4 5 1 5.5555461E-05 1.8728110E-05 8.0659390E-06 3.3180557E-06 8.5980887E-07 2 2.1223720E-04 7.1841827E-05 3.0957804E-05 1.2729053E-05 3.2972853E-06 3 7.1818218E-04 2.4429766E-04 1.0534960E-04 4.3365075E-05 1.1240636E-05 4 2.3284160E-03 7.9768573E-04 3.4429234E-04 1.4152572E-04 3.6647900E-05 5 7.3514569E-03 2.5358562E-03 1.0957167E-03 4.5154501E-04 1.1711144E-04 6 2.2240486E-02 7.7779116E-03 3.3665337E-03 1.3833294E-03 3.5802227E-04 7 6.2637617E-02 2.2440175E-02 9.7491570E-03 4.0261656E-03 1.0451405E-03 8 1.5595270E-01 5.9456543E-02 2.6052911E-02 1.0716183E-02 2.7720518E-03 9 3.0878089E-01 1.3442466E-01 6.0116014E-02 2.5015899E-02 6.5083471E-03 10 3.8304675E-01 2.2199127E-01 1.0372367E-01 4.2998326E-02 1.1111253E-02 11 1.8835043E-01 1.1637164E-01 5.7936494E-02 2.5507027E-02 6.8019438E-03 12 1.1850322E-02 -4.2624752E-01 -2.8726919E-01 -1.3186941E-01 -3.5124588E-02 13 2.3248788E-03 -6.1218431E-01 -6.1206270E-01 -2.8962690E-01 -7.5855166E-02 14 -1.7861208E-03 -1.3944209E-01 7.1164114E-02 2.5777176E-02 3.9419152E-03 15 1.0993086E-03 -6.6116651E-03 9.0177569E-01 7.9180073E-01 2.3913645E-01 16 -6.3620396E-04 1.6503501E-03 3.0918680E-01 3.0507449E-01 7.9501180E-02 17 3.0773350E-04 -8.8278246E-04 -3.6206085E-03 -9.9582767E-01 -3.8755786E-01 18 -1.2645954E-04 4.8020527E-04 5.1367172E-03 -4.2850082E-01 -3.5726357E-01 19 4.4453902E-05 -1.6688536E-04 -1.4519641E-03 9.7827784E-03 4.2231480E-01 20 -1.0988489E-05 4.1940306E-05 3.5902140E-04 -4.0531049E-03 8.2699904E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.4098009E-04 -4.7394561E-05 -2.0405065E-05 -8.3977344E-06 -2.1768348E-06 2 -5.2729007E-04 -1.7742044E-04 -7.6387085E-05 -3.1385948E-05 -8.1268893E-06 3 -1.4414228E-03 -4.8485394E-04 -2.0877014E-04 -8.5959787E-05 -2.2288933E-05 4 -3.4709611E-03 -1.1704663E-03 -5.0407506E-04 -2.0701481E-04 -5.3584464E-05 5 -7.5779919E-03 -2.5618628E-03 -1.1039327E-03 -4.5487964E-04 -1.1799850E-04 6 -1.5217999E-02 -5.2050936E-03 -2.2460799E-03 -9.2211019E-04 -2.3858165E-04 7 -2.7941162E-02 -9.7813581E-03 -4.2363730E-03 -1.7488644E-03 -4.5400445E-04 8 -4.5190556E-02 -1.6847975E-02 -7.3606625E-03 -3.0254862E-03 -7.8248359E-04 9 -5.8338842E-02 -2.4869947E-02 -1.1092771E-02 -4.6141024E-03 -1.2004167E-03 10 -4.7555616E-02 -2.7050578E-02 -1.2613134E-02 -5.2265501E-03 -1.3504823E-03 11 -1.5472804E-02 -9.4849881E-03 -4.7286422E-03 -2.0811449E-03 -5.5480704E-04 12 -6.3622008E-04 2.2386806E-02 1.5038926E-02 6.9003707E-03 1.8379357E-03 13 -8.4887879E-05 2.1779584E-02 2.1722079E-02 1.0275720E-02 2.6911536E-03 14 4.4450363E-05 3.3665244E-03 -1.7012216E-03 -6.1125600E-04 -9.2232057E-05 15 -1.8682828E-05 1.0974599E-04 -1.4744564E-02 -1.2940384E-02 -3.9079767E-03 16 7.3264837E-06 -1.9006141E-05 -3.4082461E-03 -3.3621996E-03 -8.7636112E-04 17 -2.3404004E-06 6.7379898E-06 2.6321462E-05 7.1703051E-03 2.7903392E-03 18 6.1617064E-07 -2.3293897E-06 -2.3347238E-05 1.9390300E-03 1.6165749E-03 19 -1.3284919E-07 5.0227654E-07 3.9236294E-06 -2.6190886E-05 -1.1311137E-03 20 1.9456550E-08 -7.6240532E-08 -5.3462135E-07 5.9299536E-06 -1.2106305E-03 Large component for kappa = 1 1 2 3 1 1.1115271E-04 4.9477115E-05 1.9180021E-05 2 3.6636858E-04 1.6315943E-04 6.3226163E-05 3 1.1355758E-03 5.0676712E-04 1.9669914E-04 4 3.6798982E-03 1.6477172E-03 6.3827734E-04 5 1.2545033E-02 5.6661490E-03 2.2071178E-03 6 4.0997043E-02 1.8786731E-02 7.2984030E-03 7 1.1573653E-01 5.4813401E-02 2.1557504E-02 8 2.5346244E-01 1.2579116E-01 4.9488940E-02 9 3.7619216E-01 1.9866916E-01 8.0264217E-02 10 2.9741418E-01 1.1523143E-01 3.9831630E-02 11 8.6472031E-02 -2.5110414E-01 -1.3120836E-01 12 3.9135308E-03 -5.4661609E-01 -3.2695056E-01 13 1.1455493E-03 -3.1409575E-01 -1.3059117E-01 14 -4.2536299E-04 -3.6657786E-02 4.8382507E-01 15 1.2507306E-04 3.2346992E-04 5.6862734E-01 16 -4.6118190E-05 -3.8985343E-04 1.4454881E-01 Small component for kappa = 1 1 2 3 1 -2.7354693E-05 -1.2197906E-05 -4.7380175E-06 2 -1.1848598E-04 -5.2856958E-05 -2.0446268E-05 3 -4.2536436E-04 -1.9035175E-04 -7.4051924E-05 4 -1.3313736E-03 -5.9695589E-04 -2.3103064E-04 5 -3.6154277E-03 -1.6345422E-03 -6.3719396E-04 6 -8.4813053E-03 -3.8877810E-03 -1.5099708E-03 7 -1.6616602E-02 -7.8729785E-03 -3.0970420E-03 8 -2.5215197E-02 -1.2523473E-02 -4.9270950E-03 9 -2.6116100E-02 -1.3813755E-02 -5.5827603E-03 10 -1.4478859E-02 -5.6318800E-03 -1.9484913E-03 11 -2.8719497E-03 8.6395660E-03 4.5091622E-03 12 -3.0196736E-05 1.3183020E-02 7.8814536E-03 13 1.6616344E-05 5.3397645E-03 2.2213789E-03 14 3.3014663E-05 4.2114943E-04 -5.5275313E-03 15 6.9075938E-06 -1.9333189E-06 -4.3524970E-03 16 1.3885604E-05 2.8374638E-06 -7.0481881E-04 Large component for kappa = -2 1 2 3 1 2.2695004E-06 1.0194093E-06 3.9587716E-07 2 2.9379186E-05 1.3187870E-05 5.0814357E-06 3 2.6017793E-04 1.1716087E-04 4.5502861E-05 4 1.6889322E-03 7.6141747E-04 2.9379860E-04 5 8.3806207E-03 3.8082945E-03 1.4808784E-03 6 3.2998612E-02 1.5193422E-02 5.8845708E-03 7 1.0271481E-01 4.8839593E-02 1.9153080E-02 8 2.3953399E-01 1.1930079E-01 4.6806789E-02 9 3.7502947E-01 1.9966382E-01 8.0405518E-02 10 3.1552858E-01 1.3621629E-01 4.9363582E-02 11 1.0014822E-01 -2.1950940E-01 -1.1494428E-01 12 5.2557277E-03 -5.4511505E-01 -3.2198975E-01 13 1.3486899E-03 -3.4183919E-01 -1.6323894E-01 14 -5.1203804E-04 -4.5175793E-02 4.5067357E-01 15 1.5808920E-04 5.4767550E-04 5.8809747E-01 16 -5.6519619E-05 -5.2934979E-04 1.6789922E-01 Small component for kappa = -2 1 2 3 1 -5.7326689E-06 -2.5732228E-06 -1.0028382E-06 2 -4.6040455E-05 -2.0606903E-05 -7.9225523E-06 3 -2.4243000E-04 -1.0885416E-04 -4.2285706E-05 4 -9.4348833E-04 -4.2393060E-04 -1.6342641E-04 5 -2.9079432E-03 -1.3172368E-03 -5.1201645E-04 6 -7.3765809E-03 -3.3859994E-03 -1.3106253E-03 7 -1.5261556E-02 -7.2367832E-03 -2.8367935E-03 8 -2.4242328E-02 -1.2045378E-02 -4.7239404E-03 9 -2.6322824E-02 -1.3987307E-02 -5.6311836E-03 10 -1.5553448E-02 -6.7110358E-03 -2.4331211E-03 11 -3.4518378E-03 7.5369809E-03 3.9451727E-03 12 -1.2715420E-04 1.3140448E-02 7.7591293E-03 13 -2.2859638E-05 5.8085903E-03 2.7736330E-03 14 5.8221337E-06 5.1660719E-04 -5.1514072E-03 15 -1.1940278E-06 -4.1765522E-06 -4.5023572E-03 16 2.7108174E-07 2.5814767E-06 -8.2039247E-04 Large component for kappa = 2 1 2 1 1.1890464E-03 3.7606244E-04 2 4.1512595E-03 1.3069454E-03 3 2.3745747E-02 7.5616008E-03 4 8.9029745E-02 2.8544871E-02 5 2.3083540E-01 7.5111231E-02 6 3.9124991E-01 1.2257649E-01 7 3.6714764E-01 9.0802492E-02 8 1.3133874E-01 -1.5529819E-01 9 9.7657692E-03 -4.4227439E-01 10 9.7384345E-04 -4.4683773E-01 11 1.0020838E-04 -1.9096038E-01 Small component for kappa = 2 1 2 1 -2.8452701E-04 -9.0060859E-05 2 -7.3904773E-04 -2.3259992E-04 3 -2.8324324E-03 -9.0207578E-04 4 -7.0822580E-03 -2.2706433E-03 5 -1.2449875E-02 -4.0515628E-03 6 -1.4365755E-02 -4.5014339E-03 7 -9.1554625E-03 -2.2651295E-03 8 -2.2060683E-03 2.6119126E-03 9 -1.0523384E-04 4.8637107E-03 10 -6.2047945E-06 3.0882470E-03 11 -1.3897367E-07 7.8122214E-04 Large component for kappa = -3 1 2 1 9.2980809E-04 2.9258067E-04 2 3.7774178E-03 1.1813462E-03 3 2.2316151E-02 7.0639603E-03 4 8.6320282E-02 2.7501195E-02 5 2.2688666E-01 7.3409237E-02 6 3.8948625E-01 1.2152243E-01 7 3.7122817E-01 9.2927467E-02 8 1.3566476E-01 -1.4784681E-01 9 1.0357307E-02 -4.3651830E-01 10 1.0073326E-03 -4.5107336E-01 11 1.1184266E-04 -2.0051179E-01 Small component for kappa = -3 1 2 1 -2.5747601E-04 -8.1001446E-05 2 -6.9419461E-04 -2.1699828E-04 3 -2.7185869E-03 -8.6028348E-04 4 -6.9118020E-03 -2.2013868E-03 5 -1.2282313E-02 -3.9730107E-03 6 -1.4324783E-02 -4.4685895E-03 7 -9.2705410E-03 -2.3205797E-03 8 -2.2833908E-03 2.4869682E-03 9 -1.1390010E-04 4.8007494E-03 10 -6.9792045E-06 3.1177383E-03 11 -4.5275589E-07 8.2036665E-04 Pd(s1d9). Basis set. ATOMIC WEIGHT = 106.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -5.044392750954D+03 Family set (20,16,11:9) -5.044383626721E+03 9.1 mH s 2.533436712E+07 3.578951869E+06 7.263326447E+05 1.811703867E+05 5.244872185E+04 1.700389286E+04 6.024255256E+03 2.287008336E+03 9.152931599E+02 3.822170785E+02 1.643893626E+02 6.991293001E+01 3.164606668E+01 1.454250261E+01 6.698238639E+00 3.005611058E+00 1.286403174E+00 5.001160315E-01 1.699670457E-01 4.801057790E-02 p 7.224039508E+05 1.051498760E+05 2.300743860E+04 6.505299554E+03 2.214906918E+03 8.591977038E+02 3.655538596E+02 1.661684248E+02 7.902631744E+01 3.873164013E+01 1.890087636E+01 9.295947384E+00 4.624797140E+00 2.101549479E+00 9.372332079E-01 3.783300936E-01 d 9.152931599E+02 3.822170785E+02 1.643893626E+02 6.991293001E+01 3.164606668E+01 1.454250261E+01 6.698238639E+00 3.005611058E+00 1.286403174E+00 5.001160315E-01 1.699670457E-01 Large component for kappa = -1 1 2 3 4 5 1 5.9746115E-05 2.0219770E-05 8.7556338E-06 3.6210375E-06 8.2602940E-07 2 2.2656825E-04 7.7007273E-05 3.3364410E-05 1.3791538E-05 3.1448637E-06 3 7.6079716E-04 2.5985922E-04 1.1267298E-04 4.6629180E-05 1.0640523E-05 4 2.4481900E-03 8.4258794E-04 3.6567986E-04 1.5111422E-04 3.4445549E-05 5 7.6821875E-03 2.6621045E-03 1.1566590E-03 4.7925874E-04 1.0943217E-04 6 2.3127765E-02 8.1328623E-03 3.5400552E-03 1.4622942E-03 3.3312482E-04 7 6.4876220E-02 2.3371691E-02 1.0212277E-02 4.2409762E-03 9.6930420E-04 8 1.6072748E-01 6.1770543E-02 2.7231565E-02 1.1260160E-02 2.5636277E-03 9 3.1524799E-01 1.3867298E-01 6.2436177E-02 2.6137894E-02 5.9884014E-03 10 3.8160423E-01 2.2513441E-01 1.0605695E-01 4.4202131E-02 1.0049207E-02 11 1.7737966E-01 1.0049673E-01 5.0065901E-02 2.2397313E-02 5.2965279E-03 12 9.0261479E-03 -4.6146027E-01 -3.1882722E-01 -1.4787040E-01 -3.4699829E-02 13 2.5333518E-03 -5.9489816E-01 -6.1380386E-01 -2.9366258E-01 -6.7598827E-02 14 -1.8889961E-03 -1.1644274E-01 1.5397252E-01 7.2824129E-02 1.4448695E-02 15 1.1368825E-03 -6.7888075E-03 9.1052439E-01 8.5005951E-01 2.2749863E-01 16 -6.4154623E-04 2.4394955E-03 2.5226745E-01 1.6185396E-01 2.3996226E-02 17 3.0790772E-04 -1.2050425E-03 -4.2800469E-03 -1.0103072E+00 -3.4122770E-01 18 -1.2224317E-04 5.8381679E-04 4.0305577E-03 -3.5582701E-01 -2.7910164E-01 19 4.1627169E-05 -1.9775089E-04 -1.0323196E-03 7.5015454E-03 3.4542771E-01 20 -1.0166310E-05 4.8578321E-05 2.4316397E-04 -3.3596093E-03 8.5827592E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.4847854E-04 -5.0104530E-05 -2.1688608E-05 -8.9740544E-06 -2.0479185E-06 2 -5.5491168E-04 -1.8747216E-04 -8.1152738E-05 -3.3519763E-05 -7.6401392E-06 3 -1.5136832E-03 -5.1107115E-04 -2.2125095E-04 -9.1591931E-05 -2.0908547E-05 4 -3.6395182E-03 -1.2324735E-03 -5.3366715E-04 -2.2031554E-04 -5.0197099E-05 5 -7.9368555E-03 -2.6934167E-03 -1.1669364E-03 -4.8346735E-04 -1.1041742E-04 6 -1.5915785E-02 -5.4693401E-03 -2.3731207E-03 -9.7933757E-04 -2.2302929E-04 7 -2.9163650E-02 -1.0256121E-02 -4.4669116E-03 -1.8543092E-03 -4.2384217E-04 8 -4.6970190E-02 -1.7636216E-02 -7.7508392E-03 -3.2025382E-03 -7.2898230E-04 9 -6.0056389E-02 -2.5846023E-02 -1.1604902E-02 -4.8561135E-03 -1.1125554E-03 10 -4.7729991E-02 -2.7618589E-02 -1.2982957E-02 -5.4086265E-03 -1.2295223E-03 11 -1.4658532E-02 -8.2589570E-03 -4.1248726E-03 -1.8444193E-03 -4.3594513E-04 12 -4.8648062E-04 2.4328214E-02 1.6753034E-02 7.7662703E-03 1.8224229E-03 13 -9.2681612E-05 2.1200153E-02 2.1818740E-02 1.0435549E-02 2.4020765E-03 14 4.7036278E-05 2.8122323E-03 -3.6973450E-03 -1.7441608E-03 -3.4548792E-04 15 -1.9326011E-05 1.1294997E-04 -1.4895876E-02 -1.3899989E-02 -3.7198058E-03 16 7.3459676E-06 -2.7689999E-05 -2.7662120E-03 -1.7752225E-03 -2.6355809E-04 17 -2.3288638E-06 9.0747644E-06 3.0960238E-05 7.2421324E-03 2.4458191E-03 18 5.8716515E-07 -2.7810480E-06 -1.8121455E-05 1.5903421E-03 1.2473613E-03 19 -1.2066834E-07 5.7374374E-07 2.7247412E-06 -1.9525140E-05 -8.9997173E-04 20 1.6975900E-08 -8.2658243E-08 -3.4580329E-07 4.6466930E-06 -1.1884833E-03 Large component for kappa = 1 1 2 3 1 1.1328847E-04 5.0778824E-05 1.9823640E-05 2 3.7202710E-04 1.6683221E-04 6.5107214E-05 3 1.1435510E-03 5.1384341E-04 2.0084726E-04 4 3.6572229E-03 1.6489200E-03 6.4328426E-04 5 1.2344383E-02 5.6134795E-03 2.2020582E-03 6 4.0230390E-02 1.8559346E-02 7.2611674E-03 7 1.1389508E-01 5.4280722E-02 2.1500594E-02 8 2.5104472E-01 1.2538043E-01 4.9683141E-02 9 3.7597829E-01 1.9978346E-01 8.1312828E-02 10 3.0074342E-01 1.1897041E-01 4.1657988E-02 11 8.8621479E-02 -2.4923242E-01 -1.3191489E-01 12 4.0372014E-03 -5.4961889E-01 -3.3333859E-01 13 1.1466316E-03 -3.1335765E-01 -1.2642390E-01 14 -4.4422722E-04 -3.6227464E-02 4.9020156E-01 15 1.2098185E-04 1.1576436E-04 5.6132279E-01 16 -4.9015838E-05 -4.5446875E-04 1.4753607E-01 Small component for kappa = 1 1 2 3 1 -2.8053976E-05 -1.2596338E-05 -4.9272198E-06 2 -1.2011145E-04 -5.3959327E-05 -2.1020701E-05 3 -4.2835756E-04 -1.9303110E-04 -7.5627387E-05 4 -1.3390230E-03 -6.0464092E-04 -2.3566201E-04 5 -3.6416773E-03 -1.6577698E-03 -6.5085599E-04 6 -8.5698429E-03 -3.9549671E-03 -1.5469301E-03 7 -1.6872240E-02 -8.0445932E-03 -3.1872246E-03 8 -2.5777144E-02 -1.2884099E-02 -5.1055359E-03 9 -2.6931559E-02 -1.4334043E-02 -5.8360949E-03 10 -1.5098094E-02 -5.9974083E-03 -2.1020165E-03 11 -3.0332342E-03 8.8451506E-03 4.6757280E-03 12 -3.0835092E-05 1.3678259E-02 8.2914982E-03 13 1.9015611E-05 5.5031830E-03 2.2218115E-03 14 3.5835273E-05 4.3071579E-04 -5.7942432E-03 15 7.9566902E-06 -3.1109545E-07 -4.4328372E-03 16 1.4951010E-05 3.2629406E-06 -7.3879288E-04 Large component for kappa = -2 1 2 3 1 2.1760363E-06 9.8469095E-07 3.8483552E-07 2 2.7808660E-05 1.2577680E-05 4.8766065E-06 3 2.4611253E-04 1.1165980E-04 4.3644347E-05 4 1.6082151E-03 7.3052704E-04 2.8364988E-04 5 8.0470111E-03 3.6836204E-03 1.4415428E-03 6 3.1950218E-02 1.4816736E-02 5.7747562E-03 7 1.0033428E-01 4.8028200E-02 1.8955171E-02 8 2.3633824E-01 1.1850091E-01 4.6791705E-02 9 3.7438229E-01 2.0064546E-01 8.1337039E-02 10 3.1957590E-01 1.4087583E-01 5.1646007E-02 11 1.0318482E-01 -2.1582066E-01 -1.1448097E-01 12 5.4994455E-03 -5.4806136E-01 -3.2790238E-01 13 1.3598759E-03 -3.4246741E-01 -1.6123993E-01 14 -5.3629812E-04 -4.5020653E-02 4.5602632E-01 15 1.5509892E-04 2.9822655E-04 5.8122989E-01 16 -6.0253697E-05 -6.0847536E-04 1.7244659E-01 Small component for kappa = -2 1 2 3 1 -5.5239247E-06 -2.4978927E-06 -9.7995751E-07 2 -4.4514888E-05 -2.0074186E-05 -7.7646442E-06 3 -2.3652611E-04 -1.0698884E-04 -4.1829110E-05 4 -9.2987222E-04 -4.2091808E-04 -1.6327352E-04 5 -2.8915261E-03 -1.3192269E-03 -5.1605173E-04 6 -7.3922445E-03 -3.4170892E-03 -1.3309160E-03 7 -1.5416269E-02 -7.3581275E-03 -2.9026934E-03 8 -2.4713395E-02 -1.2360359E-02 -4.8784648E-03 9 -2.7129371E-02 -1.4510188E-02 -5.8803336E-03 10 -1.6253393E-02 -7.1604690E-03 -2.6262216E-03 11 -3.6688991E-03 7.6424241E-03 4.0522330E-03 12 -1.3731272E-04 1.3632592E-02 8.1532904E-03 13 -2.3809653E-05 6.0113824E-03 2.8301630E-03 14 6.3106887E-06 5.3268105E-04 -5.3931924E-03 15 -1.2081210E-06 -2.3364507E-06 -4.5910056E-03 16 2.9711121E-07 3.0480637E-06 -8.6542839E-04 Large component for kappa = 2 1 2 1 1.2993002E-03 4.0611522E-04 2 4.5775427E-03 1.4430230E-03 3 2.5972471E-02 8.1891131E-03 4 9.6988756E-02 3.1060261E-02 5 2.4646493E-01 7.9394447E-02 6 4.0204106E-01 1.2550951E-01 7 3.5292964E-01 7.5580069E-02 8 1.0989122E-01 -1.8990484E-01 9 5.7485255E-03 -4.4326322E-01 10 1.3256694E-03 -4.2531831E-01 11 5.9102326E-05 -1.9300201E-01 Small component for kappa = 2 1 2 1 -3.1253615E-04 -9.7662846E-05 2 -8.1965287E-04 -2.5838989E-04 3 -3.1124186E-03 -9.8135478E-04 4 -7.7415208E-03 -2.4791873E-03 5 -1.3311804E-02 -4.2887149E-03 6 -1.4768817E-02 -4.6114076E-03 7 -8.8045150E-03 -1.8862839E-03 8 -1.8351888E-03 3.1768922E-03 9 -6.0739457E-05 4.8527527E-03 10 -8.5070254E-06 2.9033493E-03 11 2.5506638E-08 7.6806604E-04 Large component for kappa = -3 1 2 1 1.0116399E-03 3.1326297E-04 2 4.1572081E-03 1.2985892E-03 3 2.4386075E-02 7.6193504E-03 4 9.4003330E-02 2.9825570E-02 5 2.4229031E-01 7.7391261E-02 6 4.0065026E-01 1.2422102E-01 7 3.5770537E-01 7.8211717E-02 8 1.1398385E-01 -1.8130799E-01 9 6.1269036E-03 -4.3720394E-01 10 1.3818286E-03 -4.2974432E-01 11 6.9919511E-05 -2.0527021E-01 Small component for kappa = -3 1 2 1 -2.8196140E-04 -8.7267004E-05 2 -7.6864734E-04 -2.4001054E-04 3 -2.9846357E-03 -9.3219980E-04 4 -7.5526632E-03 -2.3955632E-03 5 -1.3135242E-02 -4.1945245E-03 6 -1.4742411E-02 -4.5699601E-03 7 -8.9376120E-03 -1.9542959E-03 8 -1.9082735E-03 3.0336263E-03 9 -6.7061197E-05 4.7867731E-03 10 -9.4494879E-06 2.9337817E-03 11 -2.7385363E-07 8.1695211E-04 Ag(s1d10). Basis set. ATOMIC WEIGHT = 107.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -5.314634341751D+03 Family set (20,16,11:9) -5.314624678347E+03 9.6 mH s 2.643239457E+07 3.777215239E+06 7.709562105E+05 1.927740052E+05 5.585066769E+04 1.810350199E+04 6.409469680E+03 2.430909569E+03 9.717740457E+02 4.053454643E+02 1.742630498E+02 7.407506013E+01 3.353951209E+01 1.543331225E+01 7.130575326E+00 3.207217945E+00 1.381219389E+00 5.402526871E-01 1.845534835E-01 5.022576617E-02 p 8.089518459E+05 1.175335501E+05 2.556769735E+04 7.171535263E+03 2.423577067E+03 9.346491406E+02 3.958800272E+02 1.793627445E+02 8.509627905E+01 4.164471337E+01 2.033803650E+01 1.001098454E+01 4.988577472E+00 2.273735135E+00 1.014562839E+00 4.094566253E-01 d 9.717740457E+02 4.053454643E+02 1.742630498E+02 7.407506013E+01 3.353951209E+01 1.543331225E+01 7.130575326E+00 3.207217945E+00 1.381219389E+00 5.402526871E-01 1.845534835E-01 Large component for kappa = -1 1 2 3 4 5 1 6.2384366E-05 2.1195189E-05 9.2265029E-06 3.8542850E-06 8.6258224E-07 2 2.3393143E-04 7.9821722E-05 3.4767078E-05 1.4516758E-05 3.2473981E-06 3 7.7625570E-04 2.6621308E-04 1.1604004E-04 4.8506631E-05 1.0859538E-05 4 2.4691019E-03 8.5334499E-04 3.7233288E-04 1.5542707E-04 3.4754949E-05 5 7.6739956E-03 2.6712060E-03 1.1668351E-03 4.8834129E-04 1.0940268E-04 6 2.2948976E-02 8.1059903E-03 3.5475219E-03 1.4803461E-03 3.3080296E-04 7 6.4136858E-02 2.3205387E-02 1.0193869E-02 4.2758541E-03 9.5892521E-04 8 1.5882657E-01 6.1233285E-02 2.7139329E-02 1.1337317E-02 2.5317021E-03 9 3.1264487E-01 1.3767836E-01 6.2299663E-02 2.6341112E-02 5.9225875E-03 10 3.8215925E-01 2.2465344E-01 1.0634039E-01 4.4787319E-02 9.9841055E-03 11 1.8119611E-01 1.0435868E-01 5.2179013E-02 2.3496791E-02 5.4614459E-03 12 9.8685710E-03 -4.5496967E-01 -3.1577124E-01 -1.4800997E-01 -3.4137125E-02 13 2.4742310E-03 -5.9879002E-01 -6.1938947E-01 -3.0019852E-01 -6.7716957E-02 14 -1.8822888E-03 -1.1998082E-01 1.4552230E-01 6.9685346E-02 1.3107493E-02 15 1.1453420E-03 -6.8157949E-03 9.1549323E-01 8.6751104E-01 2.2889892E-01 16 -6.5059243E-04 2.4575795E-03 2.5453004E-01 1.5611207E-01 1.9457522E-02 17 3.1395194E-04 -1.2171178E-03 -4.1312524E-03 -1.0103722E+00 -3.3146526E-01 18 -1.2410004E-04 5.8893453E-04 4.0658316E-03 -3.5614204E-01 -2.7621663E-01 19 4.1402712E-05 -1.9543837E-04 -1.0076451E-03 6.0546198E-03 3.3173273E-01 20 -9.7417404E-06 4.6285873E-05 2.2890789E-04 -2.9655562E-03 8.6839362E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5174832E-04 -5.1408311E-05 -2.2370290E-05 -9.3494470E-06 -2.0932671E-06 2 -5.6678660E-04 -1.9222622E-04 -8.3651484E-05 -3.4901665E-05 -7.8037171E-06 3 -1.5410638E-03 -5.2236562E-04 -2.2733172E-04 -9.5056220E-05 -2.1289946E-05 4 -3.6983650E-03 -1.2572356E-03 -5.4727873E-04 -2.2822727E-04 -5.1008127E-05 5 -8.0557050E-03 -2.7444530E-03 -1.1952997E-03 -5.0019083E-04 -1.1208638E-04 6 -1.6146045E-02 -5.5687015E-03 -2.4290537E-03 -1.0126217E-03 -2.2619999E-04 7 -2.9593472E-02 -1.0442343E-02 -4.5716630E-03 -1.9167932E-03 -4.2990541E-04 8 -4.7749396E-02 -1.7967219E-02 -7.9374091E-03 -3.3131872E-03 -7.3969038E-04 9 -6.1338402E-02 -2.6400200E-02 -1.1911540E-02 -5.0340274E-03 -1.1318461E-03 10 -4.9243543E-02 -2.8365853E-02 -1.3396887E-02 -5.6397118E-03 -1.2570930E-03 11 -1.5430280E-02 -8.8294815E-03 -4.4255246E-03 -1.9920470E-03 -4.6276435E-04 12 -5.4811027E-04 2.4684128E-02 1.7072168E-02 7.9980764E-03 1.8446524E-03 13 -9.3362204E-05 2.1970130E-02 2.2665540E-02 1.0981606E-02 2.4770445E-03 14 4.8390600E-05 2.9855333E-03 -3.5979724E-03 -1.7178147E-03 -3.2240956E-04 15 -2.0143362E-05 1.1711403E-04 -1.5453157E-02 -1.4635745E-02 -3.8615221E-03 16 7.7209403E-06 -2.8872632E-05 -2.8832779E-03 -1.7690026E-03 -2.2094298E-04 17 -2.4709946E-06 9.5235868E-06 3.1000026E-05 7.5048248E-03 2.4618524E-03 18 6.2324771E-07 -2.9251364E-06 -1.9007133E-05 1.6543908E-03 1.2830451E-03 19 -1.2621251E-07 5.9389025E-07 2.7742181E-06 -1.6414454E-05 -9.0061244E-04 20 1.6962346E-08 -8.1581294E-08 -3.3380839E-07 4.1939658E-06 -1.2299221E-03 Large component for kappa = 1 1 2 3 1 1.1417633E-04 5.1516452E-05 2.0370199E-05 2 3.7345287E-04 1.6858233E-04 6.6638052E-05 3 1.1376662E-03 5.1453920E-04 2.0369324E-04 4 3.5854834E-03 1.6271904E-03 6.4302004E-04 5 1.1964217E-02 5.4750130E-03 2.1752067E-03 6 3.8873260E-02 1.8043532E-02 7.1504364E-03 7 1.1054522E-01 5.2966282E-02 2.1247676E-02 8 2.4618616E-01 1.2359367E-01 4.9610279E-02 9 3.7460942E-01 2.0006580E-01 8.2471829E-02 10 3.0683911E-01 1.2627095E-01 4.5510521E-02 11 9.3546123E-02 -2.3933502E-01 -1.2931935E-01 12 4.5809933E-03 -5.5130829E-01 -3.3969787E-01 13 1.1508816E-03 -3.2033413E-01 -1.3286485E-01 14 -4.6075010E-04 -3.7879049E-02 4.9250331E-01 15 1.1965083E-04 4.6776414E-05 5.6244650E-01 16 -5.0638307E-05 -4.8366018E-04 1.4754517E-01 Small component for kappa = 1 1 2 3 1 -2.8431135E-05 -1.2849569E-05 -5.0906039E-06 2 -1.2023617E-04 -5.4378810E-05 -2.1458205E-05 3 -4.2569084E-04 -1.9309680E-04 -7.6624377E-05 4 -1.3289088E-03 -6.0412454E-04 -2.3850568E-04 5 -3.6216989E-03 -1.6592663E-03 -6.5981199E-04 6 -8.5595298E-03 -3.9747431E-03 -1.5747076E-03 7 -1.6973183E-02 -8.1362098E-03 -3.2647104E-03 8 -2.6214833E-02 -1.3171426E-02 -5.2870842E-03 9 -2.7821660E-02 -1.4883504E-02 -6.1375917E-03 10 -1.5966454E-02 -6.5989925E-03 -2.3807601E-03 11 -3.3220669E-03 8.8112395E-03 4.7543025E-03 12 -4.2044916E-05 1.4238350E-02 8.7683895E-03 13 2.1700071E-05 5.8429725E-03 2.4251827E-03 14 3.9258058E-05 4.6842850E-04 -6.0549577E-03 15 8.8123615E-06 2.6485460E-07 -4.6212568E-03 16 1.6437863E-05 3.5819969E-06 -7.6849382E-04 Large component for kappa = -2 1 2 3 1 2.0461617E-06 9.3245986E-07 3.6904511E-07 2 2.5779293E-05 1.1745073E-05 4.6116538E-06 3 2.2786073E-04 1.0411715E-04 4.1213666E-05 4 1.4996481E-03 6.8616189E-04 2.6981356E-04 5 7.5764138E-03 3.4921469E-03 1.3839377E-03 6 3.0385415E-02 1.4184924E-02 5.5986797E-03 7 9.6519731E-02 4.6470425E-02 1.8571138E-02 8 2.3062625E-01 1.1628426E-01 4.6502473E-02 9 3.7221080E-01 2.0054564E-01 8.2321558E-02 10 3.2616733E-01 1.4868383E-01 5.5835034E-02 11 1.0928774E-01 -2.0397938E-01 -1.1066782E-01 12 6.3024659E-03 -5.4871311E-01 -3.3338345E-01 13 1.3653341E-03 -3.5092678E-01 -1.6965317E-01 14 -5.5429094E-04 -4.7358690E-02 4.5644288E-01 15 1.5361269E-04 2.1122441E-04 5.8326453E-01 16 -6.2187260E-05 -6.4905005E-04 1.7369589E-01 Small component for kappa = -2 1 2 3 1 -5.2272731E-06 -2.3802924E-06 -9.4587628E-07 2 -4.2268701E-05 -1.9200174E-05 -7.5198040E-06 3 -2.2678918E-04 -1.0330458E-04 -4.0903607E-05 4 -9.0180321E-04 -4.1111948E-04 -1.6149134E-04 5 -2.8335418E-03 -1.3014755E-03 -5.1554822E-04 6 -7.3133440E-03 -3.4025642E-03 -1.3420177E-03 7 -1.5413372E-02 -7.3982316E-03 -2.9551362E-03 8 -2.5041396E-02 -1.2592688E-02 -5.0334256E-03 9 -2.7983722E-02 -1.5045092E-02 -6.1738199E-03 10 -1.7201574E-02 -7.8353637E-03 -2.9435003E-03 11 -4.0314245E-03 7.4908583E-03 4.0623813E-03 12 -1.6330611E-04 1.4163724E-02 8.6020952E-03 13 -2.4830680E-05 6.3977288E-03 3.0927871E-03 14 6.7866178E-06 5.8286524E-04 -5.6148694E-03 15 -1.2449971E-06 -1.7140067E-06 -4.7933857E-03 16 3.1924660E-07 3.3823477E-06 -9.0685152E-04 Large component for kappa = 2 1 2 1 1.3037361E-03 4.1707229E-04 2 4.5662558E-03 1.4774229E-03 3 2.5967243E-02 8.3843906E-03 4 9.7268415E-02 3.1964067E-02 5 2.4767668E-01 8.1763543E-02 6 4.0389893E-01 1.2950887E-01 7 3.5124296E-01 7.4191166E-02 8 1.0660032E-01 -2.0170351E-01 9 4.7376185E-03 -4.4782599E-01 10 8.0800678E-04 -4.1706534E-01 11 -1.9316008E-04 -1.8277187E-01 Small component for kappa = 2 1 2 1 -3.1996092E-04 -1.0230612E-04 2 -8.3933947E-04 -2.7159379E-04 3 -3.1979596E-03 -1.0325527E-03 4 -7.9861783E-03 -2.6244100E-03 5 -1.3767277E-02 -4.5454899E-03 6 -1.5282814E-02 -4.9014001E-03 7 -9.0399463E-03 -1.9103640E-03 8 -1.8385720E-03 3.4854980E-03 9 -5.1322636E-05 5.0801295E-03 10 -5.1249660E-06 2.9590236E-03 11 1.0934969E-06 7.5791384E-04 Large component for kappa = -3 1 2 1 1.0025080E-03 3.1741418E-04 2 4.1253946E-03 1.3218562E-03 3 2.4301678E-02 7.7700494E-03 4 9.4126937E-02 3.0624065E-02 5 2.4330320E-01 7.9592402E-02 6 4.0250668E-01 1.2811068E-01 7 3.5630261E-01 7.7140282E-02 8 1.1079818E-01 -1.9246920E-01 9 5.0997869E-03 -4.4169770E-01 10 8.5325238E-04 -4.2207724E-01 11 -2.0382051E-04 -1.9565763E-01 Small component for kappa = -3 1 2 1 -2.8717863E-04 -9.0870582E-05 2 -7.8453184E-04 -2.5128058E-04 3 -3.0602768E-03 -9.7807365E-04 4 -7.7821823E-03 -2.5310513E-03 5 -1.3577503E-02 -4.4403956E-03 6 -1.5257148E-02 -4.8550392E-03 7 -9.1855077E-03 -1.9888495E-03 8 -1.9162013E-03 3.3265992E-03 9 -5.7835045E-05 5.0110248E-03 10 -6.0712911E-06 2.9948336E-03 11 8.4994942E-07 8.1142203E-04 Cd. Basis set. ATOMIC WEIGHT = 114.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -5.593318895865D+03 Family set (20,16,11:9) -5.593309230366E+03 9.7 mH s 2.756306336E+07 4.023923893E+06 8.310282801E+05 2.091170704E+05 6.079420543E+04 1.973969409E+04 6.994009242E+03 2.653334135E+03 1.060815723E+03 4.425934598E+02 1.905856563E+02 8.113186465E+01 3.685341971E+01 1.701830203E+01 7.901058917E+00 3.598488047E+00 1.570174941E+00 6.292505926E-01 2.236171417E-01 6.246864676E-02 p 9.149943705E+05 1.327877114E+05 2.872504659E+04 7.990892925E+03 2.678946663E+03 1.026570295E+03 4.327006207E+02 1.953510866E+02 9.244711688E+01 4.517959817E+01 2.210473610E+01 1.088559168E+01 5.430691457E+00 2.484558631E+00 1.117125991E+00 4.557595280E-01 d 1.060815723E+03 4.425934598E+02 1.905856563E+02 8.113186465E+01 3.685341971E+01 1.701830203E+01 7.901058917E+00 3.598488047E+00 1.570174941E+00 6.292505926E-01 2.236171417E-01 Large component for kappa = -1 1 2 3 4 5 1 6.4531809E-05 2.2010913E-05 9.6309562E-06 4.0815407E-06 1.0137372E-06 2 2.3829598E-04 8.1623526E-05 3.5735529E-05 1.5137976E-05 3.7582186E-06 3 7.7833601E-04 2.6800383E-04 1.1742327E-04 4.9794620E-05 1.2371803E-05 4 2.4376949E-03 8.4581084E-04 3.7096946E-04 1.5711834E-04 3.8991927E-05 5 7.4780585E-03 2.6145802E-03 1.1480353E-03 4.8739841E-04 1.2117800E-04 6 2.2158288E-02 7.8567147E-03 3.4564849E-03 1.4635295E-03 3.6297399E-04 7 6.1630018E-02 2.2380011E-02 9.8811218E-03 4.2040489E-03 1.0463107E-03 8 1.5281461E-01 5.8931636E-02 2.6246345E-02 1.1125820E-02 2.7575153E-03 9 3.0410210E-01 1.3332224E-01 6.0564115E-02 2.5965773E-02 6.4788096E-03 10 3.8333168E-01 2.2157202E-01 1.0515628E-01 4.4950640E-02 1.1124802E-02 11 1.9455065E-01 1.2049989E-01 6.0602440E-02 2.7415363E-02 7.0331739E-03 12 1.3395234E-02 -4.2066886E-01 -2.8951716E-01 -1.3741937E-01 -3.5212756E-02 13 2.1863695E-03 -6.1557969E-01 -6.2627014E-01 -3.0790877E-01 -7.7237144E-02 14 -1.7689114E-03 -1.4172946E-01 7.4797397E-02 2.9949536E-02 4.1849998E-03 15 1.1178452E-03 -6.7916799E-03 9.1809363E-01 8.5938515E-01 2.5218587E-01 16 -6.5837804E-04 1.9648574E-03 2.9656731E-01 2.5104499E-01 5.2895647E-02 17 3.2540660E-04 -1.0306312E-03 -3.6368147E-03 -1.0074088E+00 -3.7089959E-01 18 -1.3203201E-04 5.4090058E-04 4.9818985E-03 -4.0599422E-01 -3.3591551E-01 19 4.4498909E-05 -1.8085516E-04 -1.2909895E-03 5.3939840E-03 3.9010529E-01 20 -1.0190063E-05 4.2132332E-05 2.9474003E-04 -2.7998044E-03 8.4817650E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5314086E-04 -5.2087553E-05 -2.2782317E-05 -9.6594074E-06 -2.4001377E-06 2 -5.7152624E-04 -1.9456213E-04 -8.5105843E-05 -3.6025385E-05 -8.9394470E-06 3 -1.5449157E-03 -5.2580313E-04 -2.3000173E-04 -9.7560089E-05 -2.4249732E-05 4 -3.6944250E-03 -1.2604724E-03 -5.5152921E-04 -2.3335793E-04 -5.7882341E-05 5 -8.0280960E-03 -2.7460338E-03 -1.2020909E-03 -5.1026459E-04 -1.2689609E-04 6 -1.6077495E-02 -5.5618558E-03 -2.4385225E-03 -1.0314634E-03 -2.5571618E-04 7 -2.9495103E-02 -1.0436023E-02 -4.5913383E-03 -1.9525401E-03 -4.8598976E-04 8 -4.7828121E-02 -1.7982197E-02 -7.9814142E-03 -3.3805074E-03 -8.3764812E-04 9 -6.2251756E-02 -2.6645907E-02 -1.2067367E-02 -5.1710697E-03 -1.2902264E-03 10 -5.1611778E-02 -2.9200674E-02 -1.3825071E-02 -5.9067381E-03 -1.4616881E-03 11 -1.7337704E-02 -1.0637291E-02 -5.3580751E-03 -2.4231960E-03 -6.2140655E-04 12 -7.7982635E-04 2.3868641E-02 1.6365311E-02 7.7634872E-03 1.9893121E-03 13 -8.6740287E-05 2.3675248E-02 2.4017990E-02 1.1804095E-02 2.9608095E-03 14 4.7938694E-05 3.7045665E-03 -1.9325150E-03 -7.6703523E-04 -1.0536667E-04 15 -2.0797979E-05 1.2286513E-04 -1.6312339E-02 -1.5260792E-02 -4.4779672E-03 16 8.3254847E-06 -2.4684364E-05 -3.5585714E-03 -3.0121336E-03 -6.3505448E-04 17 -2.7521362E-06 8.6927656E-06 2.9167675E-05 7.9782112E-03 2.9370800E-03 18 7.2354851E-07 -2.9264385E-06 -2.5122941E-05 2.0354234E-03 1.6839794E-03 19 -1.5172157E-07 6.1335273E-07 3.9055440E-06 -1.6094122E-05 -1.1657968E-03 20 2.0355539E-08 -8.4669155E-08 -4.7707136E-07 4.4158078E-06 -1.3397244E-03 Large component for kappa = 1 1 2 3 1 1.1402630E-04 5.1775022E-05 2.0844639E-05 2 3.7137418E-04 1.6870650E-04 6.7901747E-05 3 1.1206798E-03 5.1000322E-04 2.0555316E-04 4 3.4764365E-03 1.5875524E-03 6.3882227E-04 5 1.1449920E-02 5.2704947E-03 2.1317601E-03 6 3.7065184E-02 1.7301947E-02 6.9815246E-03 7 1.0597960E-01 5.1008502E-02 2.0829436E-02 8 2.3916109E-01 1.2057660E-01 4.9281390E-02 9 3.7187393E-01 1.9938327E-01 8.3655572E-02 10 3.1513275E-01 1.3639623E-01 5.1131736E-02 11 1.0118602E-01 -2.2221530E-01 -1.2353587E-01 12 5.6293424E-03 -5.5133412E-01 -3.4592621E-01 13 1.1430578E-03 -3.3407784E-01 -1.4911489E-01 14 -4.6981912E-04 -4.1553632E-02 4.9010359E-01 15 1.1914612E-04 8.4808875E-05 5.7117283E-01 16 -5.0590096E-05 -4.7775860E-04 1.4574178E-01 Small component for kappa = 1 1 2 3 1 -2.8546282E-05 -1.2982137E-05 -5.2362125E-06 2 -1.1915947E-04 -5.4239899E-05 -2.1794886E-05 3 -4.1842348E-04 -1.9098484E-04 -7.7159759E-05 4 -1.3039574E-03 -5.9661459E-04 -2.3984815E-04 5 -3.5621315E-03 -1.6417442E-03 -6.6466955E-04 6 -8.4618748E-03 -3.9520169E-03 -1.5942313E-03 7 -1.6929592E-02 -8.1521662E-03 -3.3298547E-03 8 -2.6519101E-02 -1.3381208E-02 -5.4691920E-03 9 -2.8758181E-02 -1.5445073E-02 -6.4827627E-03 10 -1.7073685E-02 -7.4228086E-03 -2.7854166E-03 11 -3.7506037E-03 8.5295875E-03 4.7342360E-03 12 -6.7317749E-05 1.4848038E-02 9.3106484E-03 13 2.4884577E-05 6.3580814E-03 2.8395655E-03 14 4.3355412E-05 5.3705615E-04 -6.2981732E-03 15 9.3220638E-06 -6.0131320E-08 -4.9244574E-03 16 1.8498131E-05 3.7962768E-06 -8.0066347E-04 Large component for kappa = -2 1 2 3 1 1.8959098E-06 8.6977385E-07 3.5064460E-07 2 2.3503717E-05 1.0784293E-05 4.3137308E-06 3 2.0720495E-04 9.5319957E-05 3.8435145E-05 4 1.3733445E-03 6.3278243E-04 2.5348638E-04 5 7.0115248E-03 3.2527193E-03 1.3130323E-03 6 2.8440597E-02 1.3359795E-02 5.3714936E-03 7 9.1570578E-02 4.4307929E-02 1.8033191E-02 8 2.2269704E-01 1.1280841E-01 4.5954840E-02 9 3.6831630E-01 1.9924476E-01 8.3280986E-02 10 3.3467701E-01 1.5887080E-01 6.1662720E-02 11 1.1838955E-01 -1.8483985E-01 -1.0363356E-01 12 7.7809413E-03 -5.4668971E-01 -3.3832782E-01 13 1.3465112E-03 -3.6621151E-01 -1.8766333E-01 14 -5.5939538E-04 -5.2150247E-02 4.5129869E-01 15 1.5103322E-04 2.4361267E-04 5.9328738E-01 16 -6.1742295E-05 -6.4923823E-04 1.7283478E-01 Small component for kappa = -2 1 2 3 1 -4.8766565E-06 -2.2351742E-06 -9.0492399E-07 2 -3.9538225E-05 -1.8087901E-05 -7.2158605E-06 3 -2.1422254E-04 -9.8228253E-05 -3.9620280E-05 4 -8.6224097E-04 -3.9578937E-04 -1.5837277E-04 5 -2.7408921E-03 -1.2668509E-03 -5.1115243E-04 6 -7.1519459E-03 -3.3476434E-03 -1.3449524E-03 7 -1.5264412E-02 -7.3620610E-03 -2.9947594E-03 8 -2.5217673E-02 -1.2738313E-02 -5.1865161E-03 9 -2.8854898E-02 -1.5573664E-02 -6.5072178E-03 10 -1.8384054E-02 -8.7184168E-03 -3.3848347E-03 11 -4.5534552E-03 7.0740222E-03 3.9644357E-03 12 -2.1022548E-04 1.4714464E-02 9.1024240E-03 13 -2.5555959E-05 6.9661139E-03 3.5694415E-03 14 7.1625711E-06 6.7095875E-04 -5.8031648E-03 15 -1.2849870E-06 -2.0760417E-06 -5.1162922E-03 16 3.3458676E-07 3.5689039E-06 -9.5201862E-04 Large component for kappa = 2 1 2 1 1.2386591E-03 4.1992267E-04 2 4.2669633E-03 1.4587227E-03 3 2.4451573E-02 8.3642718E-03 4 9.2245102E-02 3.2053766E-02 5 2.3882272E-01 8.3635669E-02 6 3.9960888E-01 1.3597520E-01 7 3.5887449E-01 8.4924531E-02 8 1.1541677E-01 -1.9744218E-01 9 6.3337651E-03 -4.5885185E-01 10 7.1750903E-04 -4.1715571E-01 11 -1.7008119E-04 -1.5885062E-01 Small component for kappa = 2 1 2 1 -3.1277901E-04 -1.0601114E-04 2 -8.1548746E-04 -2.7878762E-04 3 -3.1393767E-03 -1.0739213E-03 4 -7.9169398E-03 -2.7510028E-03 5 -1.3907647E-02 -4.8711483E-03 6 -1.5874199E-02 -5.4027047E-03 7 -9.7215871E-03 -2.3017048E-03 8 -2.1085576E-03 3.6137495E-03 9 -7.3774181E-05 5.5497494E-03 10 -4.7767655E-06 3.1941172E-03 11 1.1464181E-06 7.2506375E-04 Large component for kappa = -3 1 2 1 9.3497592E-04 3.1442944E-04 2 3.8257556E-03 1.2975477E-03 3 2.2767619E-02 7.7276112E-03 4 8.9043251E-02 3.0692018E-02 5 2.3426766E-01 8.1454373E-02 6 3.9791222E-01 1.3466277E-01 7 3.6391903E-01 8.8103215E-02 8 1.1997488E-01 -1.8809841E-01 9 6.8125042E-03 -4.5308338E-01 10 7.5824002E-04 -4.2319597E-01 11 -1.7927177E-04 -1.6984460E-01 Small component for kappa = -3 1 2 1 -2.7884434E-04 -9.3718705E-05 2 -7.5881944E-04 -2.5724319E-04 3 -2.9952337E-03 -1.0161780E-03 4 -7.7006220E-03 -2.6532935E-03 5 -1.3700923E-02 -4.7623142E-03 6 -1.5837354E-02 -5.3584664E-03 7 -9.8756341E-03 -2.3909801E-03 8 -2.1978863E-03 3.4434880E-03 9 -8.2386134E-05 5.4804932E-03 10 -5.8269205E-06 3.2406839E-03 11 8.2417476E-07 7.7534630E-04 In. Basis set. ATOMIC WEIGHT = 115.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -5.880431647183D+03 Family set (20,18,11:9) -5.880422174718E+03 9.5 mH s 2.924662682E+07 4.349050460E+06 9.072958972E+05 2.295172271E+05 6.690231335E+04 2.174672601E+04 7.707103572E+03 2.923647543E+03 1.168839301E+03 4.877778290E+02 2.103917544E+02 8.974062604E+01 4.089276325E+01 1.894377602E+01 8.833005412E+00 4.073004770E+00 1.800910179E+00 7.400261421E-01 2.728288163E-01 8.236298387E-02 p 1.193833481E+06 1.730455893E+05 3.708801199E+04 1.016348135E+04 3.355696192E+03 1.270347873E+03 5.306474078E+02 2.381271402E+02 1.122726557E+02 5.484186728E+01 2.713045998E+01 1.331482432E+01 6.636808756E+00 3.086819560E+00 1.441416558E+00 6.299218617E-01 1.553252828E-01 4.785412154E-02 d 1.168839301E+03 4.877778290E+02 2.103917544E+02 8.974062604E+01 4.089276325E+01 1.894377602E+01 8.833005412E+00 4.073004770E+00 1.800910179E+00 7.400261421E-01 2.728288163E-01 Large component for kappa = -1 1 2 3 4 5 1 6.5980389E-05 2.2592775E-05 9.9338991E-06 4.2668175E-06 1.1897940E-06 2 2.4012035E-04 8.2558661E-05 3.6321996E-05 1.5595151E-05 4.3467308E-06 3 7.7231114E-04 2.6698419E-04 1.1754893E-04 5.0519657E-05 1.4092258E-05 4 2.3818740E-03 8.2958730E-04 3.6564961E-04 1.5697721E-04 4.3736246E-05 5 7.2111778E-03 2.5322523E-03 1.1173671E-03 4.8074205E-04 1.3419350E-04 6 2.1171279E-02 7.5337700E-03 3.3308394E-03 1.4296979E-03 3.9807615E-04 7 5.8615994E-02 2.1358065E-02 9.4749412E-03 4.0848548E-03 1.1414764E-03 8 1.4565063E-01 5.6138472E-02 2.5114285E-02 1.0792728E-02 3.0029643E-03 9 2.9362705E-01 1.2796687E-01 5.8328752E-02 2.5329620E-02 7.0964285E-03 10 3.8375177E-01 2.1730167E-01 1.0330562E-01 4.4775509E-02 1.2440839E-02 11 2.1100251E-01 1.3868863E-01 7.0023867E-02 3.1824510E-02 9.1353980E-03 12 1.8588345E-02 -3.7717823E-01 -2.5665696E-01 -1.2314697E-01 -3.5510838E-02 13 1.6948511E-03 -6.3248827E-01 -6.2848326E-01 -3.1276627E-01 -8.8122405E-02 14 -1.5166455E-03 -1.7115838E-01 -1.1916139E-02 -1.9355937E-02 -9.9951541E-03 15 1.0081509E-03 -7.0607087E-03 9.1093991E-01 8.3492836E-01 2.7584969E-01 16 -6.2355053E-04 1.1893815E-03 3.5237167E-01 3.6833625E-01 1.0166590E-01 17 3.1798285E-04 -7.0059690E-04 -2.0001639E-03 -9.8753403E-01 -4.0764506E-01 18 -1.3327753E-04 4.3485554E-04 6.1959820E-03 -4.7367785E-01 -4.2478773E-01 19 4.6279402E-05 -1.4925219E-04 -1.7206185E-03 2.9311819E-03 4.4302864E-01 20 -1.0797958E-05 3.5394394E-05 3.9727727E-04 -3.1997735E-03 8.3926742E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5303186E-04 -5.2259605E-05 -2.2969179E-05 -9.8698926E-06 -2.7534571E-06 2 -5.7074776E-04 -1.9501751E-04 -8.5723676E-05 -3.6780589E-05 -1.0246267E-05 3 -1.5349789E-03 -5.2455932E-04 -2.3057672E-04 -9.9117670E-05 -2.7661083E-05 4 -3.6597228E-03 -1.2530778E-03 -5.5098543E-04 -2.3631126E-04 -6.5803142E-05 5 -7.9378750E-03 -2.7260714E-03 -1.1991348E-03 -5.1581561E-04 -1.4402503E-04 6 -1.5892677E-02 -5.5134057E-03 -2.4289879E-03 -1.0415205E-03 -2.8986974E-04 7 -2.9202806E-02 -1.0358374E-02 -4.5782208E-03 -1.9727658E-03 -5.5132076E-04 8 -4.7646099E-02 -1.7883989E-02 -7.9720379E-03 -3.4229635E-03 -9.5214411E-04 9 -6.2980870E-02 -2.6768540E-02 -1.2161956E-02 -5.2785205E-03 -1.4788165E-03 10 -5.4226863E-02 -3.0021043E-02 -1.4235252E-02 -6.1665707E-03 -1.7131519E-03 11 -1.9768176E-02 -1.2833604E-02 -6.4843699E-03 -2.9463372E-03 -8.4551149E-04 12 -1.1398347E-03 2.2484551E-02 1.5237417E-02 7.3066549E-03 2.1069623E-03 13 -7.1145569E-05 2.5621859E-02 2.5382247E-02 1.2626120E-02 3.5571628E-03 14 4.3604090E-05 4.7216687E-03 3.4818134E-04 5.4759013E-04 2.7952177E-04 15 -1.9972261E-05 1.3488868E-04 -1.7112238E-02 -1.5674939E-02 -5.1783987E-03 16 8.4568032E-06 -1.6307146E-05 -4.4983721E-03 -4.7007550E-03 -1.2978297E-03 17 -2.9107559E-06 6.4969369E-06 1.7377203E-05 8.3756493E-03 3.4570229E-03 18 8.0398902E-07 -2.5980557E-06 -3.3865113E-05 2.5753572E-03 2.3093603E-03 19 -1.7812061E-07 5.7492088E-07 5.7389641E-06 -9.6478704E-06 -1.4623946E-03 20 2.5580402E-08 -8.5207508E-08 -7.3515692E-07 5.7964644E-06 -1.5221787E-03 Large component for kappa = 1 1 2 3 4 1 1.0228769E-04 4.6725513E-05 1.9150213E-05 3.8652869E-06 2 3.3058068E-04 1.5108157E-04 6.1909615E-05 1.2484868E-05 3 9.7911899E-04 4.4807152E-04 1.8378779E-04 3.7158163E-05 4 2.9385675E-03 1.3494976E-03 5.5301975E-04 1.1120390E-04 5 9.4026988E-03 4.3458930E-03 1.7878747E-03 3.6295053E-04 6 3.0214851E-02 1.4151792E-02 5.8147375E-03 1.1655450E-03 7 8.8023036E-02 4.2305591E-02 1.7550824E-02 3.5781886E-03 8 2.0816781E-01 1.0461822E-01 4.3513465E-02 8.7008079E-03 9 3.5213177E-01 1.8762273E-01 7.9763008E-02 1.6461283E-02 10 3.4526351E-01 1.7255227E-01 7.0231554E-02 1.3427414E-02 11 1.4135706E-01 -1.2969488E-01 -7.8476341E-02 -1.4943090E-02 12 1.4001788E-02 -5.2225224E-01 -3.2247253E-01 -7.2714850E-02 13 9.1464363E-04 -4.1690455E-01 -2.4745481E-01 -4.4418076E-02 14 -3.2990812E-04 -7.2517384E-02 3.7806196E-01 8.7769787E-02 15 7.7420536E-05 5.1252335E-04 6.1475716E-01 1.9675061E-01 16 -5.8214590E-05 -1.0978884E-03 2.2649204E-01 -2.9410509E-03 17 1.0179615E-05 1.6957687E-04 7.6584194E-03 -5.5074828E-01 18 -3.4755787E-06 -5.3021179E-05 -8.0428423E-04 -5.5897141E-01 Small component for kappa = 1 1 2 3 4 1 -2.5508701E-05 -1.1665895E-05 -4.7878308E-06 -9.7035581E-07 2 -1.0416811E-04 -4.7719596E-05 -1.9532358E-05 -3.9175783E-06 3 -3.6070508E-04 -1.6551072E-04 -6.8024976E-05 -1.3826726E-05 4 -1.1223843E-03 -5.1672153E-04 -2.1161290E-04 -4.2388340E-05 5 -3.0916177E-03 -1.4308582E-03 -5.8917568E-04 -1.1988142E-04 6 -7.4623972E-03 -3.4977261E-03 -1.4368608E-03 -2.8767398E-04 7 -1.5372156E-02 -7.3914794E-03 -3.0671707E-03 -6.2570184E-04 8 -2.5335191E-02 -1.2742770E-02 -5.3002423E-03 -1.0594761E-03 9 -2.9933405E-02 -1.5973312E-02 -6.7927834E-03 -1.4022342E-03 10 -2.0611294E-02 -1.0341200E-02 -4.2124786E-03 -8.0523018E-04 11 -5.8538970E-03 5.5215580E-03 3.3316737E-03 6.3421193E-04 12 -3.1764116E-04 1.5553960E-02 9.5969427E-03 2.1638274E-03 13 3.9764753E-05 8.7707223E-03 5.2057261E-03 9.3471317E-04 14 4.4245221E-05 1.0426085E-03 -5.4140086E-03 -1.2568985E-03 15 1.6607824E-05 -3.9377691E-06 -6.0199518E-03 -1.9267843E-03 16 1.7123848E-05 8.1605526E-06 -1.4647143E-03 1.9333767E-05 17 7.0524010E-06 -1.0164186E-07 -2.3781086E-05 1.7710109E-03 18 2.8644641E-06 2.7350962E-07 1.7787711E-06 9.9767881E-04 Large component for kappa = -2 1 2 3 4 1 1.4418769E-06 6.6521448E-07 2.7286812E-07 5.4724219E-08 2 1.7339856E-05 8.0151427E-06 3.2698432E-06 6.4232460E-07 3 1.5192528E-04 7.0287150E-05 2.8839862E-05 5.7795572E-06 4 1.0204099E-03 4.7343573E-04 1.9338129E-04 3.8065333E-05 5 5.3308237E-03 2.4846685E-03 1.0205442E-03 2.0428873E-04 6 2.2214542E-02 1.0479148E-02 4.2942326E-03 8.4601269E-04 7 7.4192426E-02 3.5869155E-02 1.4838093E-02 2.9746206E-03 8 1.9065328E-01 9.6311460E-02 3.9959374E-02 7.8687699E-03 9 3.4416405E-01 1.8476846E-01 7.8268590E-02 1.5839721E-02 10 3.6158162E-01 1.9032736E-01 7.8590600E-02 1.5032815E-02 11 1.6237379E-01 -9.0909683E-02 -5.8397982E-02 -1.0868691E-02 12 1.8636804E-02 -5.0583407E-01 -3.0812050E-01 -6.7646293E-02 13 9.8485626E-04 -4.4900448E-01 -2.8054204E-01 -5.2455765E-02 14 -3.2772454E-04 -8.8887635E-02 3.3101357E-01 7.5991587E-02 15 7.2236162E-05 5.2922367E-04 6.2588698E-01 1.9009943E-01 16 -6.1246505E-05 -1.4351611E-03 2.6088870E-01 2.5387394E-02 17 1.0500342E-05 2.3115357E-04 1.1127305E-02 -5.1210704E-01 18 -3.5871214E-06 -7.3484682E-05 -1.4268025E-03 -6.0383561E-01 Small component for kappa = -2 1 2 3 4 1 -3.8086997E-06 -1.7538607E-06 -7.2179624E-07 -1.4660455E-07 2 -3.0996480E-05 -1.4293511E-05 -5.8180814E-06 -1.1353777E-06 3 -1.7107215E-04 -7.8867874E-05 -3.2364707E-05 -6.5033041E-06 4 -7.0547061E-04 -3.2607448E-04 -1.3304789E-04 -2.6152718E-05 5 -2.3016061E-03 -1.0685663E-03 -4.3865458E-04 -8.7854003E-05 6 -6.1687152E-03 -2.8990736E-03 -1.1870805E-03 -2.3377006E-04 7 -1.3641268E-02 -6.5720914E-03 -2.7170823E-03 -5.4474288E-04 8 -2.3787519E-02 -1.1980218E-02 -4.9677591E-03 -9.7808723E-04 9 -2.9684045E-02 -1.5895974E-02 -6.7307704E-03 -1.3621318E-03 10 -2.1874556E-02 -1.1496141E-02 -4.7468610E-03 -9.0802138E-04 11 -6.9190832E-03 3.8440848E-03 2.4695400E-03 4.5937747E-04 12 -5.5659285E-04 1.5053984E-02 9.1655850E-03 2.0121751E-03 13 -2.0705019E-05 9.4415171E-03 5.8975320E-03 1.1027931E-03 14 4.6916349E-06 1.2748502E-03 -4.7437737E-03 -1.0889512E-03 15 -7.0147722E-07 -5.1688880E-06 -6.1309467E-03 -1.8620225E-03 16 3.9427949E-07 9.2889628E-06 -1.6894563E-03 -1.6441501E-04 17 -3.3100961E-08 -7.4165241E-07 -3.5783766E-05 1.6466423E-03 18 6.1528531E-09 1.3051396E-07 2.5474228E-06 1.0777050E-03 Large component for kappa = 2 1 2 1 1.1542148E-03 4.1221986E-04 2 3.9067230E-03 1.4010837E-03 3 2.2563566E-02 8.1275638E-03 4 8.5877641E-02 3.1334400E-02 5 2.2731180E-01 8.3924170E-02 6 3.9317765E-01 1.4112427E-01 7 3.6876574E-01 9.8211827E-02 8 1.2791614E-01 -1.8564995E-01 9 8.7371639E-03 -4.6547006E-01 10 6.1106762E-04 -4.2175260E-01 11 -1.4246805E-04 -1.4433612E-01 Small component for kappa = 2 1 2 1 -3.0041933E-04 -1.0731257E-04 2 -7.7912948E-04 -2.7938500E-04 3 -3.0323154E-03 -1.0923397E-03 4 -7.7403818E-03 -2.8241933E-03 5 -1.3934261E-02 -5.1453436E-03 6 -1.6473802E-02 -5.9143241E-03 7 -1.0561078E-02 -2.8141941E-03 8 -2.4863154E-03 3.6147031E-03 9 -1.0983557E-04 6.0291380E-03 10 -4.2186959E-06 3.5020093E-03 11 1.1912937E-06 7.2767280E-04 Large component for kappa = -3 1 2 1 8.5248763E-04 3.0268220E-04 2 3.4717000E-03 1.2369917E-03 3 2.0884145E-02 7.4770203E-03 4 8.2649704E-02 2.9962469E-02 5 2.2258277E-01 8.1723217E-02 6 3.9107328E-01 1.3983510E-01 7 3.7368277E-01 1.0149757E-01 8 1.3291560E-01 -1.7618749E-01 9 9.3886930E-03 -4.5980079E-01 10 6.4643085E-04 -4.2844827E-01 11 -1.4895472E-04 -1.5389705E-01 Small component for kappa = -3 1 2 1 -2.6578008E-04 -9.4316772E-05 2 -7.2129401E-04 -2.5685940E-04 3 -2.8831009E-03 -1.0317463E-03 4 -7.5126435E-03 -2.7223660E-03 5 -1.3708616E-02 -5.0315402E-03 6 -1.6420437E-02 -5.8698832E-03 7 -1.0721746E-02 -2.9122176E-03 8 -2.5905870E-03 3.4312660E-03 9 -1.2161360E-04 5.9563381E-03 10 -5.3939180E-06 3.5580032E-03 11 7.5849814E-07 7.7601521E-04 Sn. Basis set. ATOMIC WEIGHT = 120.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -6.176128161421D+03 Family set (20,18,11:9) -6.176118521785E+03 9.6 mH s 3.047843163E+07 4.625993269E+06 9.764178348E+05 2.486187957E+05 7.273624348E+04 2.368812359E+04 8.402619166E+03 3.188635225E+03 1.274986762E+03 5.321923079E+02 2.298104080E+02 9.820170826E+01 4.484127298E+01 2.082085292E+01 9.743496059E+00 4.534242295E+00 2.026298296E+00 8.494045868E-01 3.202787920E-01 1.008304078E-01 p 1.224643537E+06 1.774560032E+05 3.795868364E+04 1.037242360E+04 3.414510951E+03 1.289090770E+03 5.371955674E+02 2.405991821E+02 1.133026099E+02 5.530800460E+01 2.730283150E+01 1.345815959E+01 6.743301428E+00 3.131365448E+00 1.464120630E+00 6.536932034E-01 1.881112922E-01 6.053112638E-02 d- 1.274986762E+03 5.321923079E+02 2.298104080E+02 9.820170826E+01 4.484127298E+01 2.082085292E+01 9.743496059E+00 4.534242295E+00 2.026298296E+00 8.494045868E-01 3.202787920E-01 Large component for kappa = -1 1 2 3 4 5 1 6.8183814E-05 2.3438496E-05 1.0354129E-05 4.5059493E-06 1.3567836E-06 2 2.4459287E-04 8.4417903E-05 3.7314553E-05 1.6233340E-05 4.8857836E-06 3 7.7500574E-04 2.6898262E-04 1.1898570E-04 5.1809671E-05 1.5605876E-05 4 2.3545037E-03 8.2325019E-04 3.6457481E-04 1.5859752E-04 4.7715221E-05 5 7.0351735E-03 2.4812278E-03 1.1000504E-03 4.7948995E-04 1.4453065E-04 6 2.0455302E-02 7.3070344E-03 3.2460014E-03 1.4119467E-03 4.2451638E-04 7 5.6322770E-02 2.0598828E-02 9.1806119E-03 4.0094003E-03 1.2098732E-03 8 1.4000343E-01 5.3996285E-02 2.4262275E-02 1.0566988E-02 3.1748340E-03 9 2.8492531E-01 1.2370613E-01 5.6588439E-02 2.4884758E-02 7.5287208E-03 10 3.8300868E-01 2.1348093E-01 1.0170893E-01 4.4684801E-02 1.3407988E-02 11 2.2435817E-01 1.5184176E-01 7.6858980E-02 3.5188035E-02 1.0882479E-02 12 2.3617240E-02 -3.4156723E-01 -2.3086093E-01 -1.1200127E-01 -3.4945364E-02 13 1.1885149E-03 -6.4263813E-01 -6.2686433E-01 -3.1590464E-01 -9.6188111E-02 14 -1.2204465E-03 -1.9676250E-01 -7.9494985E-02 -5.7868874E-02 -2.3130450E-02 15 8.5717151E-04 -7.6850496E-03 8.9807234E-01 8.1343467E-01 2.9093976E-01 16 -5.5730054E-04 4.9113742E-04 3.9869391E-01 4.5858107E-01 1.4542721E-01 17 2.9233351E-04 -3.7491163E-04 6.4723861E-04 -9.6714005E-01 -4.3220910E-01 18 -1.2499217E-04 3.1528057E-04 7.0483550E-03 -5.2636165E-01 -4.9846786E-01 19 4.3893699E-05 -1.0895148E-04 -2.0294080E-03 -1.5192657E-04 4.8848974E-01 20 -1.0305684E-05 2.5727900E-05 4.6504317E-04 -3.3805609E-03 8.3046210E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5439327E-04 -5.2934703E-05 -2.3374927E-05 -1.0176306E-05 -3.0656497E-06 2 -5.7533609E-04 -1.9732132E-04 -8.7144120E-05 -3.7886274E-05 -1.1396534E-05 3 -1.5381867E-03 -5.2778295E-04 -2.3308044E-04 -1.0150693E-04 -3.0589998E-05 4 -3.6535990E-03 -1.2555351E-03 -5.5466200E-04 -2.4105680E-04 -7.2480919E-05 5 -7.9040816E-03 -2.7253104E-03 -1.2043918E-03 -5.2483683E-04 -1.5824719E-04 6 -1.5808435E-02 -5.5010493E-03 -2.4348187E-03 -1.0579885E-03 -3.1794790E-04 7 -2.9065887E-02 -1.0338681E-02 -4.5900503E-03 -2.0034671E-03 -6.0462118E-04 8 -4.7632743E-02 -1.7870394E-02 -7.9997035E-03 -3.4809694E-03 -1.0455396E-03 9 -6.3721813E-02 -2.6951293E-02 -1.2286684E-02 -5.3998704E-03 -1.6336555E-03 10 -5.6520341E-02 -3.0764887E-02 -1.4617079E-02 -6.4180972E-03 -1.9255104E-03 11 -2.1981556E-02 -1.4663336E-02 -7.4238492E-03 -3.3980708E-03 -1.0506503E-03 12 -1.5169837E-03 2.1277093E-02 1.4317356E-02 6.9414181E-03 2.1658270E-03 13 -5.2579611E-05 2.7258892E-02 2.6503872E-02 1.3350108E-02 4.0645395E-03 14 3.7041885E-05 5.6921090E-03 2.3154666E-03 1.6852923E-03 6.7238050E-04 15 -1.7987436E-05 1.5392354E-04 -1.7717725E-02 -1.6037542E-02 -5.7356153E-03 16 8.0490779E-06 -7.7238876E-06 -5.3702849E-03 -6.1743968E-03 -1.9583866E-03 17 -2.8725425E-06 3.9342781E-06 -5.3785173E-06 8.7007261E-03 3.8878301E-03 18 8.2157742E-07 -2.0799926E-06 -4.1262497E-05 3.0660524E-03 2.9032998E-03 19 -1.8763493E-07 4.7673917E-07 7.3274929E-06 5.7282956E-07 -1.7470554E-03 20 2.8072741E-08 -7.4117060E-08 -9.5033739E-07 6.7770852E-06 -1.6665403E-03 Large component for kappa = 1 1 2 3 4 1 1.0962708E-04 5.0369979E-05 2.1005085E-05 4.9440902E-06 2 3.5381290E-04 1.6264065E-04 6.7811164E-05 1.5949609E-05 3 1.0462622E-03 4.8163013E-04 2.0102021E-04 4.7381313E-05 4 3.1307359E-03 1.4462560E-03 6.0301068E-04 1.4150127E-04 5 9.9793485E-03 4.6416738E-03 1.9434680E-03 4.5967964E-04 6 3.1955848E-02 1.5065272E-02 6.2985360E-03 1.4742589E-03 7 9.2607084E-02 4.4854195E-02 1.8948002E-02 4.4993938E-03 8 2.1664607E-01 1.0979219E-01 4.6484438E-02 1.0861638E-02 9 3.5863582E-01 1.9287554E-01 8.3600439E-02 2.0084585E-02 10 3.3799535E-01 1.6472156E-01 6.7266914E-02 1.5004607E-02 11 1.2956502E-01 -1.5709359E-01 -9.4696803E-02 -2.1626974E-02 12 1.1094388E-02 -5.3524483E-01 -3.4288263E-01 -9.0197976E-02 13 1.0154917E-03 -3.9092184E-01 -2.2064456E-01 -4.4885270E-02 14 -4.3170222E-04 -6.2036947E-02 4.3058761E-01 1.2160475E-01 15 1.2470990E-04 7.9068628E-04 6.0029875E-01 2.3164405E-01 16 -7.5578359E-05 -1.0419239E-03 1.8706450E-01 -3.0336101E-02 17 1.7118939E-05 2.0196594E-04 5.7448351E-03 -6.0137212E-01 18 -5.3414121E-06 -5.5857795E-05 -9.4166423E-05 -5.0010554E-01 Small component for kappa = 1 1 2 3 4 1 -2.7706959E-05 -1.2746442E-05 -5.3233441E-06 -1.2572034E-06 2 -1.1244217E-04 -5.1807253E-05 -2.1573765E-05 -5.0517753E-06 3 -3.8715910E-04 -1.7873710E-04 -7.4762590E-05 -1.7700060E-05 4 -1.2003267E-03 -5.5589049E-04 -2.3160614E-04 -5.4174935E-05 5 -3.2972567E-03 -1.5359005E-03 -6.4371506E-04 -1.5255010E-04 6 -7.9364532E-03 -3.7443614E-03 -1.5650861E-03 -3.6596766E-04 7 -1.6260413E-02 -7.8797010E-03 -3.3295800E-03 -7.9105216E-04 8 -2.6495556E-02 -1.3438968E-02 -5.6900687E-03 -1.3291913E-03 9 -3.0618547E-02 -1.6494307E-02 -7.1518830E-03 -1.7186059E-03 10 -2.0249736E-02 -9.9114014E-03 -4.0513578E-03 -9.0357938E-04 11 -5.3627662E-03 6.7058206E-03 4.0323553E-03 9.2064041E-04 12 -2.2994891E-04 1.6027011E-02 1.0259283E-02 2.6985184E-03 13 4.0634788E-05 8.2906128E-03 4.6802364E-03 9.5254548E-04 14 4.7041428E-05 8.9872121E-04 -6.2110066E-03 -1.7541176E-03 15 1.7382535E-05 -6.6643453E-06 -5.9243088E-03 -2.2862677E-03 16 1.7025554E-05 7.8838816E-06 -1.2320162E-03 2.0043009E-04 17 7.2013715E-06 -2.6953213E-07 -1.9439657E-05 2.1281236E-03 18 3.7756244E-06 3.4212637E-07 6.5373648E-07 1.0039301E-03 Large component for kappa = -2 1 2 3 4 1 1.5285199E-06 7.0987611E-07 2.9660636E-07 6.9149781E-08 2 1.8250813E-05 8.4888343E-06 3.5245087E-06 8.0714803E-07 3 1.5938462E-04 7.4235815E-05 3.1027007E-05 7.2291839E-06 4 1.0708664E-03 5.0004237E-04 2.0789537E-04 4.7694417E-05 5 5.6007762E-03 2.6286945E-03 1.0998159E-03 2.5601901E-04 6 2.3354587E-02 1.1094039E-02 4.6281499E-03 1.0626660E-03 7 7.7821852E-02 3.7932419E-02 1.5990091E-02 3.7280646E-03 8 1.9834026E-01 1.0107829E-01 4.2711696E-02 9.8060355E-03 9 3.5138074E-01 1.9061418E-01 8.2393029E-02 1.9391159E-02 10 3.5628861E-01 1.8514245E-01 7.7155918E-02 1.7188416E-02 11 1.5074039E-01 -1.1606349E-01 -7.2772506E-02 -1.6232765E-02 12 1.5159919E-02 -5.2172750E-01 -3.2990311E-01 -8.4490874E-02 13 1.1357813E-03 -4.2529607E-01 -2.5933935E-01 -5.5653757E-02 14 -4.7133436E-04 -7.7386232E-02 3.8299302E-01 1.0605504E-01 15 1.3895481E-04 9.8795487E-04 6.1835474E-01 2.2694678E-01 16 -8.5688857E-05 -1.3970194E-03 2.1926495E-01 4.7751077E-03 17 1.9495791E-05 2.8024139E-04 8.5232976E-03 -5.6276753E-01 18 -6.0853954E-06 -7.9592980E-05 -4.0591007E-04 -5.5098479E-01 Small component for kappa = -2 1 2 3 4 1 -3.9970776E-06 -1.8533193E-06 -7.7739960E-07 -1.8327288E-07 2 -3.2544514E-05 -1.5097572E-05 -6.2521545E-06 -1.4234342E-06 3 -1.7999828E-04 -8.3537618E-05 -3.4922966E-05 -8.1561245E-06 4 -7.4457507E-04 -3.4629757E-04 -1.4380624E-04 -3.2949679E-05 5 -2.4339876E-03 -1.1377315E-03 -4.7574377E-04 -1.1079385E-04 6 -6.5269490E-03 -3.0883632E-03 -1.2873057E-03 -2.9546024E-04 7 -1.4392436E-02 -6.9898555E-03 -2.9446861E-03 -6.8658379E-04 8 -2.4874589E-02 -1.2636598E-02 -5.3365267E-03 -1.2249953E-03 9 -3.0449300E-02 -1.6474710E-02 -7.1181073E-03 -1.6752018E-03 10 -2.1649884E-02 -1.1233091E-02 -4.6814005E-03 -1.0429704E-03 11 -6.4447626E-03 4.9272482E-03 3.0887327E-03 6.8872089E-04 12 -4.5533109E-04 1.5611193E-02 9.8665472E-03 2.5267764E-03 13 -2.4046052E-05 9.0149794E-03 5.4958898E-03 1.1795346E-03 14 6.7859605E-06 1.1178757E-03 -5.5283357E-03 -1.5307292E-03 15 -1.3578532E-06 -9.7246969E-06 -6.1047355E-03 -2.2403814E-03 16 5.5949395E-07 9.2048329E-06 -1.4464723E-03 -3.1533624E-05 17 -6.7243017E-08 -9.8815822E-07 -3.0164322E-05 1.9913798E-03 18 1.1595900E-08 1.5849717E-07 8.1550358E-07 1.1059893E-03 Large component for kappa = 2 1 2 1 1.0935721E-03 4.0822695E-04 2 3.6468788E-03 1.3632225E-03 3 2.1154887E-02 7.9629331E-03 4 8.1080439E-02 3.0856741E-02 5 2.1856311E-01 8.4396276E-02 6 3.8785371E-01 1.4574940E-01 7 3.7573840E-01 1.0882215E-01 8 1.3774156E-01 -1.7755616E-01 9 1.0804711E-02 -4.7203726E-01 10 5.1541673E-04 -4.2379337E-01 11 -1.2118523E-04 -1.3250990E-01 Small component for kappa = 2 1 2 1 -2.9211835E-04 -1.0910345E-04 2 -7.5531494E-04 -2.8227068E-04 3 -2.9603800E-03 -1.1144478E-03 4 -7.6339065E-03 -2.9051310E-03 5 -1.4020399E-02 -5.4147139E-03 6 -1.7032002E-02 -6.4018766E-03 7 -1.1300420E-02 -3.2746926E-03 8 -2.8247890E-03 3.6472886E-03 9 -1.4460011E-04 6.4853923E-03 10 -3.5847200E-06 3.7700099E-03 11 1.2429402E-06 7.2377960E-04 Large component for kappa = -3 1 2 1 7.9086453E-04 2.9397584E-04 2 3.2130157E-03 1.1944448E-03 3 1.9466050E-02 7.2919493E-03 4 7.7805915E-02 2.9454104E-02 5 2.1365558E-01 8.2140335E-02 6 3.8540817E-01 1.4445192E-01 7 3.8057543E-01 1.1226580E-01 8 1.4312773E-01 -1.6782654E-01 9 1.1613067E-02 -4.6642499E-01 10 5.4763645E-04 -4.3111612E-01 11 -1.2538051E-04 -1.4110752E-01 Small component for kappa = -3 1 2 1 -2.5648091E-04 -9.5290226E-05 2 -6.9578662E-04 -2.5849395E-04 3 -2.8051922E-03 -1.0503104E-03 4 -7.3937334E-03 -2.7976721E-03 5 -1.3775730E-02 -5.2941609E-03 6 -1.6963715E-02 -6.3562217E-03 7 -1.1468273E-02 -3.3829711E-03 8 -2.9434146E-03 3.4482779E-03 9 -1.5957476E-04 6.4090442E-03 10 -4.9032426E-06 3.8356367E-03 11 6.9400388E-07 7.7092589E-04 Sb. Basis set. ATOMIC WEIGHT = 121.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -6.480518706168D+03 Family set (20,18,11:9) -6.480508904932E+03 9.8 mH s 3.191252743E+07 4.923608249E+06 1.048962805E+06 2.684419891E+05 7.874483350E+04 2.567513026E+04 9.110444927E+03 3.456881571E+03 1.381894676E+03 5.767000627E+02 2.491459134E+02 1.066087263E+02 4.873737763E+01 2.266594560E+01 1.063881700E+01 4.985643126E+00 2.247408703E+00 9.570448359E-01 3.662607657E-01 1.193512961E-01 p 1.053669134E+06 1.525051043E+05 3.270032363E+04 8.984326782E+03 2.975285024E+03 1.128571435E+03 4.718484655E+02 2.115867117E+02 9.957940359E+01 4.838367570E+01 2.335014171E+01 1.151792713E+01 5.740317159E+00 2.673080606E+00 1.205811651E+00 4.684544896E-01 1.811725504E-01 6.434872644E-02 d 1.381894676E+03 5.767000627E+02 2.491459134E+02 1.066087263E+02 4.873737763E+01 2.266594560E+01 1.063881700E+01 4.985643126E+00 2.247408703E+00 9.570448359E-01 3.662607657E-01 Large component for kappa = -1 1 2 3 4 5 1 7.0397019E-05 2.4293545E-05 1.0780195E-05 4.7509134E-06 1.5151863E-06 2 2.4937314E-04 8.6397085E-05 3.8361613E-05 1.6901463E-05 5.3879803E-06 3 7.7969133E-04 2.7167936E-04 1.2072112E-04 5.3231026E-05 1.6982394E-05 4 2.3366786E-03 8.2022236E-04 3.6488433E-04 1.6076394E-04 5.1231788E-05 5 6.8980137E-03 2.4433822E-03 1.0882156E-03 4.8031608E-04 1.5333847E-04 6 1.9875850E-02 7.1282881E-03 3.1811141E-03 1.4015571E-03 4.4637273E-04 7 5.4439636E-02 1.9986854E-02 8.9479194E-03 3.9567463E-03 1.2645209E-03 8 1.3530772E-01 5.2254669E-02 2.3580333E-02 1.0403075E-02 3.3110837E-03 9 2.7748827E-01 1.2017890E-01 5.5173648E-02 2.4559649E-02 7.8686696E-03 10 3.8176369E-01 2.1011024E-01 1.0034404E-01 4.4663370E-02 1.4201107E-02 11 2.3559177E-01 1.6183774E-01 8.2088605E-02 3.7903402E-02 1.2382656E-02 12 2.8425766E-02 -3.1199964E-01 -2.1011742E-01 -1.0307220E-01 -3.4087869E-02 13 7.0975515E-04 -6.4866321E-01 -6.2364571E-01 -3.1823943E-01 -1.0282632E-01 14 -9.1561581E-04 -2.1892888E-01 -1.3313503E-01 -8.8876474E-02 -3.4764420E-02 15 6.8970643E-04 -8.5642583E-03 8.8344092E-01 7.9585930E-01 3.0170263E-01 16 -4.7511141E-04 -1.0733154E-04 4.3684931E-01 5.2989871E-01 1.8543226E-01 17 2.5638381E-04 -7.6165184E-05 3.7887082E-03 -9.5017693E-01 -4.5420781E-01 18 -1.1118070E-04 1.9854577E-04 7.6369826E-03 -5.6705646E-01 -5.5813756E-01 19 3.9362902E-05 -6.8958954E-05 -2.2609625E-03 -2.7660872E-03 5.2715090E-01 20 -9.3422807E-06 1.5920196E-05 5.1439043E-04 -3.5822744E-03 8.2192990E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5591501E-04 -5.3668432E-05 -2.3805560E-05 -1.0494952E-05 -3.3486693E-06 2 -5.8054149E-04 -1.9985749E-04 -8.8662250E-05 -3.9038756E-05 -1.2438501E-05 3 -1.5444364E-03 -5.3205327E-04 -2.3602335E-04 -1.0408567E-04 -3.3221890E-05 4 -3.6569138E-03 -1.2613114E-03 -5.5972717E-04 -2.4637656E-04 -7.8468481E-05 5 -7.8942991E-03 -2.7327171E-03 -1.2130792E-03 -5.3526670E-04 -1.7093080E-04 6 -1.5775558E-02 -5.5072658E-03 -2.4484597E-03 -1.0776113E-03 -3.4303876E-04 7 -2.9021457E-02 -1.0353131E-02 -4.6164196E-03 -2.0401225E-03 -6.5204866E-04 8 -4.7736845E-02 -1.7913201E-02 -8.0518710E-03 -3.5489449E-03 -1.1292020E-03 9 -6.4501564E-02 -2.7182984E-02 -1.2434944E-02 -5.5316774E-03 -1.7722333E-03 10 -5.8634735E-02 -3.1478175E-02 -1.4989489E-02 -6.6676813E-03 -2.1197056E-03 11 -2.4049110E-02 -1.6255646E-02 -8.2440886E-03 -3.8057245E-03 -1.2430351E-03 12 -1.9048224E-03 2.0227320E-02 1.3557375E-02 6.6457371E-03 2.1979364E-03 13 -3.3134141E-05 2.8683002E-02 2.7482345E-02 1.4016608E-02 4.5284369E-03 14 2.9288105E-05 6.6095869E-03 4.0313195E-03 2.6919528E-03 1.0521046E-03 15 -1.5298520E-05 1.7892600E-04 -1.8211261E-02 -1.6394402E-02 -6.2143454E-03 16 7.2804566E-06 4.4033400E-07 -6.1703383E-03 -7.4809964E-03 -2.6181976E-03 17 -2.6927896E-06 1.2784147E-06 -3.5432150E-05 9.0023042E-03 4.3027325E-03 18 7.9225367E-07 -1.4749395E-06 -4.7452731E-05 3.5062058E-03 3.4506916E-03 19 -1.8561866E-07 3.5330130E-07 8.7260609E-06 1.0610142E-05 -2.0161224E-03 20 2.9033888E-08 -5.8190648E-08 -1.1425856E-06 7.8145097E-06 -1.7945255E-03 Large component for kappa = 1 1 2 3 4 1 1.3381273E-04 6.1828331E-05 2.6213145E-05 6.8461588E-06 2 4.3339370E-04 2.0033952E-04 8.4922339E-05 2.2175466E-05 3 1.2951088E-03 5.9985601E-04 2.5455934E-04 6.6511971E-05 4 3.9483880E-03 1.8350340E-03 7.7799917E-04 2.0306221E-04 5 1.2771145E-02 5.9888435E-03 2.5502951E-03 6.6711831E-04 6 4.0837516E-02 1.9425181E-02 8.2644277E-03 2.1569735E-03 7 1.1542699E-01 5.6752638E-02 2.4416701E-02 6.4008289E-03 8 2.5556525E-01 1.3172711E-01 5.6865608E-02 1.4863390E-02 9 3.8132359E-01 2.0903848E-01 9.2466551E-02 2.4395837E-02 10 2.9759721E-01 1.1156620E-01 4.0771915E-02 1.0131917E-02 11 8.1794795E-02 -2.9173835E-01 -1.7355554E-01 -4.7176523E-02 12 2.1506787E-03 -5.6573628E-01 -3.8941941E-01 -1.1125861E-01 13 1.2403473E-03 -2.6365615E-01 -4.7076627E-02 -6.9132672E-04 14 -6.1689467E-04 -2.3808183E-02 6.0144196E-01 2.0982220E-01 15 1.9334497E-04 -6.9323847E-04 5.0247750E-01 2.0882286E-01 16 -9.5477375E-05 -7.5675448E-05 6.6153359E-02 -1.9193142E-01 17 3.9092938E-05 2.3137803E-05 -2.8299083E-03 -6.2256223E-01 18 -1.0963936E-05 3.8989996E-06 1.3370331E-03 -3.6449126E-01 Small component for kappa = 1 1 2 3 4 1 -3.4659978E-05 -1.6043790E-05 -6.8117975E-06 -1.7805595E-06 2 -1.4141202E-04 -6.5492892E-05 -2.7731779E-05 -7.2342481E-06 3 -4.8754552E-04 -2.2662103E-04 -9.6369227E-05 -2.5207615E-05 4 -1.5050918E-03 -7.0095932E-04 -2.9700644E-04 -7.7468512E-05 5 -4.0895384E-03 -1.9208747E-03 -8.1871197E-04 -2.1426243E-04 6 -9.6679135E-03 -4.6014500E-03 -1.9573035E-03 -5.1074252E-04 7 -1.9160894E-02 -9.4269988E-03 -4.0568624E-03 -1.0636429E-03 8 -2.9428122E-02 -1.5183469E-02 -6.5550652E-03 -1.7132741E-03 9 -3.0564585E-02 -1.6791901E-02 -7.4312451E-03 -1.9608356E-03 10 -1.6645916E-02 -6.2735231E-03 -2.2964308E-03 -5.7077370E-04 11 -3.0670131E-03 1.1506265E-02 6.8347902E-03 1.8574921E-03 12 3.2821673E-05 1.5674067E-02 1.0782019E-02 3.0802480E-03 13 3.4972212E-05 5.1608611E-03 9.2761568E-04 1.5864181E-05 14 4.3613998E-05 3.1985418E-04 -8.0180881E-03 -2.7973557E-03 15 1.9425019E-05 7.5014295E-06 -4.4994424E-03 -1.8702723E-03 16 1.3315056E-05 1.1774488E-06 -3.6782254E-04 1.0720111E-03 17 4.5776518E-06 2.0514624E-07 1.0421026E-05 2.1620627E-03 18 4.5320325E-06 2.6023403E-07 -2.1964462E-06 7.5445404E-04 Large component for kappa = -2 1 2 3 4 1 2.0614560E-06 9.6458033E-07 4.1010441E-07 1.0526741E-07 2 2.4899667E-05 1.1641048E-05 4.9161587E-06 1.2546219E-06 3 2.1766261E-04 1.0215786E-04 4.3449253E-05 1.1151497E-05 4 1.4511980E-03 6.8162226E-04 2.8828134E-04 7.3617859E-05 5 7.4765821E-03 3.5401177E-03 1.5076772E-03 3.8692927E-04 6 3.0545380E-02 1.4641509E-02 6.2173810E-03 1.5887970E-03 7 9.8420564E-02 4.8713043E-02 2.0933186E-02 5.3807880E-03 8 2.3703404E-01 1.2292710E-01 5.2970732E-02 1.3557169E-02 9 3.7966832E-01 2.1078371E-01 9.3172616E-02 2.4106560E-02 10 3.2175079E-01 1.4149120E-01 5.5790127E-02 1.3833487E-02 11 9.9393435E-02 -2.4914812E-01 -1.4845890E-01 -3.9316520E-02 12 3.3754927E-03 -5.7121908E-01 -3.8985777E-01 -1.0906103E-01 13 1.5980633E-03 -2.9867973E-01 -9.9924753E-02 -1.6974372E-02 14 -8.0405291E-04 -3.1792971E-02 5.6773848E-01 1.9052785E-01 15 2.7049343E-04 -6.5310033E-04 5.4198198E-01 2.2350408E-01 16 -1.3022236E-04 -1.8592356E-04 8.4774692E-02 -1.4808732E-01 17 5.3627173E-05 6.2923819E-05 -4.1432392E-03 -6.0457039E-01 18 -1.5121661E-05 -5.1631801E-06 1.9355917E-03 -4.1655672E-01 Small component for kappa = -2 1 2 3 4 1 -5.2075374E-06 -2.4361051E-06 -1.0398621E-06 -2.6784641E-07 2 -4.2382248E-05 -1.9743962E-05 -8.3157605E-06 -2.1182431E-06 3 -2.3237758E-04 -1.0868759E-04 -4.6235641E-05 -1.1874364E-05 4 -9.4970479E-04 -4.4414465E-04 -1.8761242E-04 -4.7887186E-05 5 -3.0538810E-03 -1.4399931E-03 -6.1290013E-04 -1.5730174E-04 6 -8.0218478E-03 -3.8294938E-03 -1.6247285E-03 -4.1509838E-04 7 -1.7104844E-02 -8.4348851E-03 -3.6223675E-03 -9.3105931E-04 8 -2.7922332E-02 -1.4434398E-02 -6.2161299E-03 -1.5907547E-03 9 -3.0876104E-02 -1.7097780E-02 -7.5546636E-03 -1.9545220E-03 10 -1.8298157E-02 -8.0421301E-03 -3.1733071E-03 -7.8700962E-04 11 -3.9307859E-03 9.8029534E-03 5.8379192E-03 1.5458781E-03 12 -9.4049966E-05 1.5817185E-02 1.0789995E-02 3.0182875E-03 13 -3.1162005E-05 5.8421716E-03 1.9556637E-03 3.3263115E-04 14 1.0672317E-05 4.2425143E-04 -7.5726478E-03 -2.5411065E-03 15 -2.3928611E-06 5.9005196E-06 -4.8559578E-03 -2.0023700E-03 16 7.1327667E-07 1.0189538E-06 -4.7344650E-04 8.2689353E-04 17 -1.7990898E-07 -2.1035955E-07 1.4393619E-05 2.0994873E-03 18 2.9254642E-08 8.1683702E-09 -4.0073065E-06 8.6211635E-04 Large component for kappa = 2 1 2 1 1.0467742E-03 4.0596641E-04 2 3.4492687E-03 1.3372467E-03 3 2.0058662E-02 7.8434436E-03 4 7.7355881E-02 3.0546796E-02 5 2.1178793E-01 8.5012616E-02 6 3.8356094E-01 1.5003252E-01 7 3.8084748E-01 1.1752254E-01 8 1.4543042E-01 -1.7226778E-01 9 1.2511075E-02 -4.7903383E-01 10 4.3222681E-04 -4.2374230E-01 11 -1.0680867E-04 -1.2197563E-01 Small component for kappa = 2 1 2 1 -2.8614414E-04 -1.1105942E-04 2 -7.3938950E-04 -2.8655770E-04 3 -2.9120648E-03 -1.1388619E-03 4 -7.5779129E-03 -2.9922810E-03 5 -1.4154254E-02 -5.6825194E-03 6 -1.7569069E-02 -6.8739683E-03 7 -1.1967287E-02 -3.6950742E-03 8 -3.1272680E-03 3.7102920E-03 9 -1.7665307E-04 6.9311699E-03 10 -2.9285071E-06 4.0012336E-03 11 1.3168159E-06 7.1241999E-04 Large component for kappa = -3 1 2 1 7.4146368E-04 2.8668873E-04 2 3.0130251E-03 1.1626146E-03 3 1.8350855E-02 7.1479426E-03 4 7.4018366E-02 2.9100508E-02 5 2.0669459E-01 8.2679449E-02 6 3.8081792E-01 1.4871124E-01 7 3.8564915E-01 1.2116021E-01 8 1.5116681E-01 -1.6217011E-01 9 1.3459648E-02 -4.7349123E-01 10 4.6291786E-04 -4.3168228E-01 11 -1.0907691E-04 -1.2984595E-01 Small component for kappa = -3 1 2 1 -2.4932624E-04 -9.6356008E-05 2 -6.7777082E-04 -2.6133849E-04 3 -2.7501574E-03 -1.0706749E-03 4 -7.3242864E-03 -2.8781182E-03 5 -1.3890110E-02 -5.5539347E-03 6 -1.7486929E-02 -6.8266008E-03 7 -1.2143156E-02 -3.8149066E-03 8 -3.2598938E-03 3.4937152E-03 9 -1.9478940E-04 6.8518689E-03 10 -4.4078852E-06 4.0767884E-03 11 6.4783297E-07 7.5862249E-04 Te. Basis set. ATOMIC WEIGHT = 130.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -6.793699049791D+03 Family set (20,18,11:9) -6.793689198032E+03 9.9 mH s 3.255258775E+07 5.132412415E+06 1.107734546E+06 2.856748161E+05 8.419550337E+04 2.752889334E+04 9.783773477E+03 3.715470183E+03 1.485808715E+03 6.201564244E+02 2.680497890E+02 1.148567586E+02 5.255816651E+01 2.447902109E+01 1.152249936E+01 5.430658761E+00 2.467030303E+00 1.064946465E+00 4.118341576E-01 1.377975767E-01 p 1.153009838E+06 1.668494692E+05 3.564765647E+04 9.735442281E+03 3.203637723E+03 1.208773891E+03 5.032898077E+02 2.249762391E+02 1.056291061E+02 5.123767547E+01 2.471679704E+01 1.219876146E+01 6.082958975E+00 2.838672204E+00 1.287752993E+00 4.852031988E-01 1.976374946E-01 7.279719952E-02 d 1.485808715E+03 6.201564244E+02 2.680497890E+02 1.148567586E+02 5.255816651E+01 2.447902109E+01 1.152249936E+01 5.430658761E+00 2.467030303E+00 1.064946465E+00 4.118341576E-01 Large component for kappa = -1 1 2 3 4 5 1 7.3677821E-05 2.5525446E-05 1.1375911E-05 5.0742135E-06 1.6932409E-06 2 2.5746194E-04 8.9546829E-05 3.9932643E-05 1.7807541E-05 5.9398971E-06 3 7.9382077E-04 2.7771126E-04 1.2393785E-04 5.5310640E-05 1.8462695E-05 4 2.3456018E-03 8.2666547E-04 3.6935872E-04 1.6472237E-04 5.4927957E-05 5 6.8365920E-03 2.4322205E-03 1.0880132E-03 4.8601985E-04 1.6233571E-04 6 1.9502021E-02 7.0234701E-03 3.1481984E-03 1.4041025E-03 4.6795134E-04 7 5.3067109E-02 1.9563127E-02 8.7965290E-03 3.9364677E-03 1.3161608E-03 8 1.3165542E-01 5.0954118E-02 2.3090082E-02 1.0312701E-02 3.4350366E-03 9 2.7135275E-01 1.1740435E-01 5.4098887E-02 2.4364721E-02 8.1660476E-03 10 3.8006158E-01 2.0720811E-01 9.9223157E-02 4.4716603E-02 1.4884283E-02 11 2.4451167E-01 1.6908562E-01 8.5940621E-02 4.0045334E-02 1.3657796E-02 12 3.2780262E-02 -2.8808672E-01 -1.9383888E-01 -9.6138826E-02 -3.3275724E-02 13 2.8622376E-04 -6.5162133E-01 -6.1972970E-01 -3.2015223E-01 -1.0845995E-01 14 -6.2469765E-04 -2.3766184E-01 -1.7566703E-01 -1.1402789E-01 -4.5005648E-02 15 5.2143939E-04 -9.6012431E-03 8.6878204E-01 7.8205666E-01 3.1029415E-01 16 -3.8719594E-04 -6.0256922E-04 4.6818807E-01 5.8766769E-01 2.2149803E-01 17 2.1565180E-04 1.8637994E-04 7.0955299E-03 -9.3654541E-01 -4.7419522E-01 18 -9.4446781E-05 9.1980219E-05 8.0432048E-03 -5.9927625E-01 -6.0884597E-01 19 3.3587077E-05 -3.2258737E-05 -2.4319985E-03 -5.1125683E-03 5.6378096E-01 20 -8.0600378E-06 6.5823871E-06 5.4712977E-04 -3.7550826E-03 8.1185635E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.5921844E-04 -5.5022052E-05 -2.4511514E-05 -1.0936831E-05 -3.6512075E-06 2 -5.9222346E-04 -2.0465429E-04 -9.1183316E-05 -4.0638099E-05 -1.3548399E-05 3 -1.5650307E-03 -5.4130002E-04 -2.4116408E-04 -1.0763510E-04 -3.5944150E-05 4 -3.6887232E-03 -1.2770608E-03 -5.6917077E-04 -2.5359603E-04 -8.4515017E-05 5 -7.9357839E-03 -2.7579836E-03 -1.2295833E-03 -5.4906877E-04 -1.8344408E-04 6 -1.5826820E-02 -5.5440409E-03 -2.4754128E-03 -1.1028435E-03 -3.6737415E-04 7 -2.9098079E-02 -1.0413501E-02 -4.6629260E-03 -2.0852910E-03 -6.9726464E-04 8 -4.7968957E-02 -1.8019039E-02 -8.1320988E-03 -3.6284717E-03 -1.2082084E-03 9 -6.5304131E-02 -2.7462673E-02 -1.2607094E-02 -5.6740113E-03 -1.9016028E-03 10 -6.0526265E-02 -3.2151600E-02 -1.5348670E-02 -6.9125442E-03 -2.3004983E-03 11 -2.5907091E-02 -1.7602851E-02 -8.9432295E-03 -4.1662072E-03 -1.4206642E-03 12 -2.2828539E-03 1.9363968E-02 1.2962681E-02 6.4241446E-03 2.2236183E-03 13 -1.4420292E-05 2.9920349E-02 2.8353112E-02 1.4638906E-02 4.9587336E-03 14 2.1110478E-05 7.4582049E-03 5.5207894E-03 3.5846433E-03 1.4141136E-03 15 -1.2238037E-05 2.0845502E-04 -1.8637042E-02 -1.6764047E-02 -6.6506829E-03 16 6.2877811E-06 7.8451579E-06 -6.9020357E-03 -8.6587112E-03 -3.2638255E-03 17 -2.4178608E-06 -1.3023723E-06 -6.9957431E-05 9.2964634E-03 4.7063010E-03 18 7.2908927E-07 -8.4819428E-07 -5.2719938E-05 3.9087944E-03 3.9707410E-03 19 -1.7462330E-07 2.2148843E-07 9.9511242E-06 2.0766824E-05 -2.2864310E-03 20 2.8538132E-08 -3.9425366E-08 -1.3054163E-06 8.8029466E-06 -1.9045936E-03 Large component for kappa = 1 1 2 3 4 1 1.3631711E-04 6.3322489E-05 2.7268596E-05 7.6889042E-06 2 4.4006916E-04 2.0451273E-04 8.8055358E-05 2.4828038E-05 3 1.3065191E-03 6.0833834E-04 2.6220744E-04 7.3946594E-05 4 3.9391593E-03 1.8404295E-03 7.9259727E-04 2.2348226E-04 5 1.2607203E-02 5.9425421E-03 2.5702368E-03 7.2528395E-04 6 4.0128720E-02 1.9184693E-02 8.2910333E-03 2.3390219E-03 7 1.1359701E-01 5.6109948E-02 2.4519051E-02 6.9308458E-03 8 2.5301373E-01 1.3099289E-01 5.7448427E-02 1.6245724E-02 9 3.8100143E-01 2.0978261E-01 9.4265365E-02 2.6772262E-02 10 3.0110126E-01 1.1562757E-01 4.3362918E-02 1.1876795E-02 11 8.4043404E-02 -2.8875461E-01 -1.7561368E-01 -5.2259286E-02 12 2.2515369E-03 -5.6805892E-01 -3.9885226E-01 -1.2234075E-01 13 1.2620601E-03 -2.6481314E-01 -4.5113603E-02 -1.6284332E-03 14 -6.3906635E-04 -2.3824839E-02 6.1500449E-01 2.4068135E-01 15 1.9962603E-04 -6.6340187E-04 4.9659494E-01 2.1715256E-01 16 -9.8657567E-05 -5.0792905E-05 5.8158455E-02 -2.5706993E-01 17 4.4684694E-05 2.6796682E-05 -3.7608625E-03 -6.1805789E-01 18 -1.2327917E-05 6.0803394E-06 1.5751208E-03 -3.1217644E-01 Small component for kappa = 1 1 2 3 4 1 -3.5612778E-05 -1.6572432E-05 -7.1465217E-06 -2.0156318E-06 2 -1.4380205E-04 -6.6959324E-05 -2.8800400E-05 -8.1187652E-06 3 -4.9177445E-04 -2.2981331E-04 -9.9260499E-05 -2.8003872E-05 4 -1.5133505E-03 -7.0865172E-04 -3.0501137E-04 -8.5990346E-05 5 -4.1129587E-03 -1.9421204E-03 -8.4077837E-04 -2.3729684E-04 6 -9.7452173E-03 -4.6620702E-03 -2.0144199E-03 -5.6827266E-04 7 -1.9397092E-02 -9.5874949E-03 -4.1907452E-03 -1.1846684E-03 8 -2.9987575E-02 -1.5541662E-02 -6.8165056E-03 -1.9276391E-03 9 -3.1425936E-02 -1.7342517E-02 -7.7966260E-03 -2.2145034E-03 10 -1.7322342E-02 -6.6890671E-03 -2.5128991E-03 -6.8849222E-04 11 -3.2393024E-03 1.1717051E-02 7.1145217E-03 2.1166862E-03 12 3.5124013E-05 1.6197202E-02 1.1364672E-02 3.4856595E-03 13 3.8659182E-05 5.3362779E-03 9.1605957E-04 3.5618659E-05 14 4.6446814E-05 3.2986994E-04 -8.4488701E-03 -3.3066260E-03 15 2.1508610E-05 7.5332580E-06 -4.5951345E-03 -2.0098168E-03 16 1.4438138E-05 1.0881923E-06 -3.2874930E-04 1.4612203E-03 17 4.2674090E-06 1.6581850E-07 1.4212681E-05 2.2418333E-03 18 5.2294278E-06 2.8867218E-07 -2.7923555E-06 6.8731000E-04 Large component for kappa = -2 1 2 3 4 1 1.9926008E-06 9.3785424E-07 4.0525797E-07 1.1204972E-07 2 2.3740237E-05 1.1165813E-05 4.7926070E-06 1.3212208E-06 3 2.0656181E-04 9.7526923E-05 4.2158818E-05 1.1656471E-05 4 1.3822325E-03 6.5315030E-04 2.8076439E-04 7.7432168E-05 5 7.1722704E-03 3.4158705E-03 1.4785623E-03 4.0884999E-04 6 2.9533781E-02 1.4236530E-02 6.1443931E-03 1.6957134E-03 7 9.5988232E-02 4.7751822E-02 2.0855160E-02 5.7756177E-03 8 2.3355559E-01 1.2171975E-01 5.3314884E-02 1.4745080E-02 9 3.7874823E-01 2.1130407E-01 9.4943879E-02 2.6437016E-02 10 3.2607406E-01 1.4661743E-01 5.9196136E-02 1.6031458E-02 11 1.0272870E-01 -2.4395580E-01 -1.4885604E-01 -4.3089032E-02 12 3.6046620E-03 -5.7352068E-01 -3.9957660E-01 -1.2012868E-01 13 1.6373839E-03 -3.0142830E-01 -1.0151072E-01 -2.0078930E-02 14 -8.3820465E-04 -3.2163190E-02 5.8051473E-01 2.1758913E-01 15 2.8100613E-04 -6.1579313E-04 5.3978228E-01 2.3801771E-01 16 -1.3580925E-04 -1.5961986E-04 7.6087886E-02 -2.0654616E-01 17 6.1700596E-05 7.1833868E-05 -5.6684646E-03 -6.0844658E-01 18 -1.7135208E-05 -3.4483755E-06 2.3407558E-03 -3.6568994E-01 Small component for kappa = -2 1 2 3 4 1 -5.0319745E-06 -2.3678483E-06 -1.0274257E-06 -2.8459534E-07 2 -4.0988666E-05 -1.9208779E-05 -8.2216098E-06 -2.2641267E-06 3 -2.2610131E-04 -1.0637337E-04 -4.5993304E-05 -1.2720412E-05 4 -9.3227887E-04 -4.3855973E-04 -1.8827501E-04 -5.1907240E-05 5 -3.0239131E-03 -1.4339363E-03 -6.2028555E-04 -1.7151296E-04 6 -8.0053258E-03 -3.8424698E-03 -1.6568381E-03 -4.5716672E-04 7 -1.7206462E-02 -8.5268144E-03 -3.7214809E-03 -1.0305300E-03 8 -2.8354178E-02 -1.4727488E-02 -6.4466154E-03 -1.7827101E-03 9 -3.1718220E-02 -1.7647890E-02 -7.9261716E-03 -2.2068976E-03 10 -1.9084132E-02 -8.5751572E-03 -3.4645375E-03 -9.3842297E-04 11 -4.1804942E-03 9.8737084E-03 6.0210884E-03 1.7427163E-03 12 -1.0337297E-04 1.6343491E-02 1.1380778E-02 3.4213047E-03 13 -3.2871520E-05 6.0695817E-03 2.0453457E-03 4.0504605E-04 14 1.1467095E-05 4.4229609E-04 -7.9792546E-03 -2.9905224E-03 15 -2.5699059E-06 5.7553726E-06 -4.9979246E-03 -2.2036737E-03 16 7.5694829E-07 8.8561932E-07 -4.3247001E-04 1.1737612E-03 17 -2.1641229E-07 -2.5062738E-07 2.0567247E-05 2.2068778E-03 18 3.5336981E-08 4.5399709E-09 -5.1544707E-06 8.0499319E-04 Large component for kappa = 2 1 2 1 1.0151970E-03 4.0711833E-04 2 3.3062325E-03 1.3241122E-03 3 1.9237085E-02 7.7782097E-03 4 7.4516675E-02 3.0406815E-02 5 2.0655697E-01 8.5783044E-02 6 3.8003860E-01 1.5401401E-01 7 3.8453950E-01 1.2474519E-01 8 1.5141304E-01 -1.6904677E-01 9 1.3887278E-02 -4.8584276E-01 10 3.6612458E-04 -4.2211277E-01 11 -9.9436318E-05 -1.1286104E-01 Small component for kappa = 2 1 2 1 -2.8308266E-04 -1.1363103E-04 2 -7.3093559E-04 -2.9261469E-04 3 -2.8865514E-03 -1.1673396E-03 4 -7.5665331E-03 -3.0873888E-03 5 -1.4326158E-02 -5.9506745E-03 6 -1.8085653E-02 -7.3312833E-03 7 -1.2573516E-02 -4.0814231E-03 8 -3.3979006E-03 3.7995949E-03 9 -2.0560946E-04 7.3650152E-03 10 -2.3348370E-06 4.2044864E-03 11 1.4270570E-06 6.9894500E-04 Large component for kappa = -3 1 2 1 7.0490882E-04 2.8209841E-04 2 2.8644576E-03 1.1425108E-03 3 1.7499959E-02 7.0539193E-03 4 7.1101625E-02 2.8906682E-02 5 2.0127094E-01 8.3357566E-02 6 3.7703378E-01 1.5266142E-01 7 3.8934460E-01 1.2860804E-01 8 1.5747416E-01 -1.5851720E-01 9 1.4961216E-02 -4.8038296E-01 10 3.9693877E-04 -4.3064981E-01 11 -1.0026334E-04 -1.2016262E-01 Small component for kappa = -3 1 2 1 -2.4481139E-04 -9.7923809E-05 2 -6.6681551E-04 -2.6575441E-04 3 -2.7170863E-03 -1.0946034E-03 4 -7.2984648E-03 -2.9656152E-03 5 -1.4042132E-02 -5.8131234E-03 6 -1.7990618E-02 -7.2819625E-03 7 -1.2758322E-02 -4.2141054E-03 8 -3.5443274E-03 3.5638984E-03 9 -2.2686300E-04 7.2832859E-03 10 -3.9959512E-06 4.2902066E-03 11 6.3332023E-07 7.4445161E-04 I. Basis set. ATOMIC WEIGHT = 127.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -7.115794270350D+03 Family set (20,18,11:9) -7.115784224790E+03 10.0 mH s 3.419775857E+07 5.458858971E+06 1.186554758E+06 3.071374122E+05 9.068168794E+04 2.966579617E+04 1.054154503E+04 4.001164170E+03 1.599031117E+03 6.670029370E+02 2.882344771E+02 1.236147963E+02 5.658294763E+01 2.637745521E+01 1.244417268E+01 5.892972066E+00 2.695332505E+00 1.177174521E+00 4.587172916E-01 1.566734888E-01 p 1.299065811E+06 1.878652501E+05 3.995858552E+04 1.083218621E+04 3.536366126E+03 1.325481018E+03 5.490325225E+02 2.444861368E+02 1.144643142E+02 5.543573630E+01 2.680080086E+01 1.323966348E+01 6.622351732E+00 3.091337263E+00 1.415085990E+00 5.350473864E-01 2.227547515E-01 8.313935587E-02 d 1.599031117E+03 6.670029370E+02 2.882344771E+02 1.236147963E+02 5.658294763E+01 2.637745521E+01 1.244417268E+01 5.892972066E+00 2.695332505E+00 1.177174521E+00 4.587172916E-01 Large component for kappa = -1 1 2 3 4 5 1 7.6012139E-05 2.6436608E-05 1.1830981E-05 5.3379408E-06 1.8483959E-06 2 2.6281270E-04 9.1758832E-05 4.1089309E-05 1.8534981E-05 6.4158304E-06 3 8.0107205E-04 2.8134952E-04 1.2608493E-04 5.6915307E-05 1.9714115E-05 4 2.3386593E-03 8.2747223E-04 3.7126864E-04 1.6749481E-04 5.7962249E-05 5 6.7417822E-03 2.4087538E-03 1.0820657E-03 4.8889970E-04 1.6944333E-04 6 1.9068484E-02 6.8955704E-03 3.1039693E-03 1.4005432E-03 4.8442596E-04 7 5.1617405E-02 1.9104783E-02 8.6264398E-03 3.9043189E-03 1.3544695E-03 8 1.2795732E-01 4.9625970E-02 2.2578390E-02 1.0202555E-02 3.5272180E-03 9 2.6522911E-01 1.1462792E-01 5.3004576E-02 2.4138440E-02 8.3933706E-03 10 3.7824340E-01 2.0430257E-01 9.8074798E-02 4.4722617E-02 1.5455419E-02 11 2.5344803E-01 1.7586104E-01 8.9542810E-02 4.2095650E-02 1.4868646E-02 12 3.7454498E-02 -2.6483156E-01 -1.7816111E-01 -8.9297091E-02 -3.2078432E-02 13 -1.3799581E-04 -6.5329775E-01 -6.1484567E-01 -3.2132335E-01 -1.1317986E-01 14 -3.1235576E-04 -2.5623149E-01 -2.1549616E-01 -1.3800605E-01 -5.5234336E-02 15 3.3358579E-04 -1.0871762E-02 8.5271857E-01 7.6754129E-01 3.1600942E-01 16 -2.8430149E-04 -1.0876692E-03 4.9797069E-01 6.4178985E-01 2.5684125E-01 17 1.6565329E-04 4.5554144E-04 1.0762465E-02 -9.2301690E-01 -4.9081570E-01 18 -7.3069615E-05 -2.0845310E-05 8.3736637E-03 -6.2892672E-01 -6.5500139E-01 19 2.6093836E-05 6.6083891E-06 -2.5795284E-03 -7.4862639E-03 5.9580544E-01 20 -6.3471464E-06 -3.5182611E-06 5.7257193E-04 -3.9146462E-03 8.0317107E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.6099432E-04 -5.5855566E-05 -2.4986265E-05 -1.1276609E-05 -3.9064586E-06 2 -5.9835076E-04 -2.0755976E-04 -9.2862512E-05 -4.1865846E-05 -1.4484775E-05 3 -1.5747783E-03 -5.4683986E-04 -2.4464521E-04 -1.1043877E-04 -3.8268773E-05 4 -3.7018897E-03 -1.2864313E-03 -5.7573150E-04 -2.5949941E-04 -8.9750792E-05 5 -7.9497221E-03 -2.7736850E-03 -1.2417122E-03 -5.6081039E-04 -1.9441383E-04 6 -1.5842944E-02 -5.5684432E-03 -2.4965564E-03 -1.1252338E-03 -3.8901494E-04 7 -2.9139384E-02 -1.0460342E-02 -4.7028043E-03 -2.1269669E-03 -7.3791315E-04 8 -4.8176820E-02 -1.8114305E-02 -8.2064486E-03 -3.7044930E-03 -1.2802857E-03 9 -6.6104989E-02 -2.7736693E-02 -1.2775223E-02 -5.8135996E-03 -2.0213670E-03 10 -6.2459317E-02 -3.2831987E-02 -1.5709744E-02 -7.1586812E-03 -2.4734686E-03 11 -2.7865478E-02 -1.8970655E-02 -9.6527594E-03 -4.5367175E-03 -1.6021624E-03 12 -2.7093453E-03 1.8442585E-02 1.2339331E-02 6.1794741E-03 2.2199681E-03 13 5.8761373E-06 3.1122595E-02 2.9179086E-02 1.5239877E-02 5.3672475E-03 14 1.1479198E-05 8.3486863E-03 7.0250194E-03 4.4999135E-03 1.8003921E-03 15 -8.4218720E-06 2.4496600E-04 -1.9008827E-02 -1.7096307E-02 -7.0379673E-03 16 4.9389666E-06 1.5731247E-05 -7.6474330E-03 -9.8502314E-03 -3.9422310E-03 17 -2.0025995E-06 -4.2035793E-06 -1.1119104E-04 9.5765656E-03 5.0914910E-03 18 6.1997715E-07 -9.8965710E-08 -5.7707011E-05 4.3130016E-03 4.4912222E-03 19 -1.5268631E-07 6.0704521E-08 1.1137548E-05 3.2075906E-05 -2.5501361E-03 20 2.6343200E-08 -1.4982215E-08 -1.4563489E-06 9.7867882E-06 -2.0091356E-03 Large component for kappa = 1 1 2 3 4 1 1.3587937E-04 6.3442988E-05 2.7723994E-05 8.3001110E-06 2 4.3695984E-04 2.0410892E-04 8.9179618E-05 2.6699379E-05 3 1.2871376E-03 6.0230522E-04 2.6343485E-04 7.8873686E-05 4 3.8269566E-03 1.7969551E-03 7.8528871E-04 2.3515015E-04 5 1.2083099E-02 5.7217482E-03 2.5112433E-03 7.5217458E-04 6 3.8255143E-02 1.8369615E-02 8.0547821E-03 2.4138339E-03 7 1.0877472E-01 5.3896600E-02 2.3896969E-02 7.1688395E-03 8 2.4552250E-01 1.2746553E-01 5.6705788E-02 1.7040532E-02 9 3.7840080E-01 2.0890601E-01 9.5265039E-02 2.8699068E-02 10 3.1032169E-01 1.2754822E-01 5.0117953E-02 1.4758268E-02 11 9.1736435E-02 -2.6872825E-01 -1.6689020E-01 -5.3122890E-02 12 3.0913492E-03 -5.6954418E-01 -4.0575479E-01 -1.3207272E-01 13 1.2945328E-03 -2.8150226E-01 -6.8564754E-02 -1.0778147E-02 14 -6.6338587E-04 -2.7499734E-02 6.1367129E-01 2.6124384E-01 15 2.1092962E-04 -4.0459523E-04 5.0754110E-01 2.3454787E-01 16 -1.0500501E-04 -1.4095350E-04 5.9254623E-02 -2.8895356E-01 17 4.8930502E-05 7.6750795E-05 -3.9830831E-03 -6.1754106E-01 18 -1.3191445E-05 -3.8099888E-06 1.7315670E-03 -2.8819272E-01 Small component for kappa = 1 1 2 3 4 1 -3.5746526E-05 -1.6718174E-05 -7.3159373E-06 -2.1903753E-06 2 -1.4266685E-04 -6.6778387E-05 -2.9145811E-05 -8.7266455E-06 3 -4.8341965E-04 -2.2703587E-04 -9.9516717E-05 -2.9799061E-05 4 -1.4828142E-03 -6.9799802E-04 -3.0484451E-04 -9.1292388E-05 5 -4.0355162E-03 -1.9145839E-03 -8.4116738E-04 -2.5196346E-04 6 -9.6054349E-03 -4.6159684E-03 -2.0236074E-03 -6.0644480E-04 7 -1.9286534E-02 -9.5630215E-03 -4.2414177E-03 -1.2724082E-03 8 -3.0255380E-02 -1.5724185E-02 -6.9957610E-03 -2.1023413E-03 9 -3.2452585E-02 -1.7957006E-02 -8.1928062E-03 -2.4683062E-03 10 -1.8563832E-02 -7.6740156E-03 -3.0204995E-03 -8.8977452E-04 11 -3.6904543E-03 1.1355294E-02 7.0392020E-03 2.2400911E-03 12 1.6879137E-05 1.6918126E-02 1.2043702E-02 3.9198930E-03 13 4.3024056E-05 5.9187977E-03 1.4486905E-03 2.2965236E-04 14 5.0818418E-05 3.9706499E-04 -8.7972868E-03 -3.7452771E-03 15 2.3500062E-05 5.4114512E-06 -4.9230513E-03 -2.2755911E-03 16 1.6051717E-05 1.7077048E-06 -3.5160989E-04 1.7247447E-03 17 4.4928019E-06 -2.3733617E-08 1.5955675E-05 2.3780460E-03 18 5.9993034E-06 3.4693619E-07 -3.2806611E-06 6.7810757E-04 Large component for kappa = -2 1 2 3 4 1 1.8502608E-06 8.7565264E-07 3.8424793E-07 1.1265516E-07 2 2.1700049E-05 1.0267025E-05 4.4738558E-06 1.3092942E-06 3 1.8777115E-04 8.9149300E-05 3.9135501E-05 1.1474408E-05 4 1.2624261E-03 6.0005358E-04 2.6187363E-04 7.6662602E-05 5 6.6144444E-03 3.1668971E-03 1.3919699E-03 4.0819182E-04 6 2.7546803E-02 1.3346086E-02 5.8474392E-03 1.7129763E-03 7 9.0774200E-02 4.5324341E-02 2.0096478E-02 5.9020705E-03 8 2.2499381E-01 1.1763547E-01 5.2297676E-02 1.5356979E-02 9 3.7464190E-01 2.0956000E-01 9.5594227E-02 2.8217903E-02 10 3.3552827E-01 1.5846948E-01 6.6164675E-02 1.9161360E-02 11 1.1221693E-01 -2.2134111E-01 -1.3853219E-01 -4.2861466E-02 12 4.9048320E-03 -5.7223343E-01 -4.0442561E-01 -1.2898320E-01 13 1.6636648E-03 -3.2031612E-01 -1.2750750E-01 -3.0932153E-02 14 -8.6269802E-04 -3.7173729E-02 5.7541084E-01 2.3410278E-01 15 2.9335100E-04 -2.8320584E-04 5.5304839E-01 2.5901460E-01 16 -1.4340837E-04 -2.8907829E-04 7.8051566E-02 -2.3317467E-01 17 6.6904336E-05 1.4187370E-04 -6.0328160E-03 -6.1185056E-01 18 -1.8170443E-05 -1.7690608E-05 2.5791920E-03 -3.4375349E-01 Small component for kappa = -2 1 2 3 4 1 -4.6863458E-06 -2.2169221E-06 -9.7728089E-07 -2.8686225E-07 2 -3.8232490E-05 -1.8025347E-05 -7.8303485E-06 -2.2898904E-06 3 -2.1253757E-04 -1.0053699E-04 -4.4148562E-05 -1.2946137E-05 4 -8.8640342E-04 -4.1938340E-04 -1.8277079E-04 -5.3490496E-05 5 -2.9092061E-03 -1.3865861E-03 -6.0905475E-04 -1.7858796E-04 6 -7.7895931E-03 -3.7571772E-03 -1.6445277E-03 -4.8166903E-04 7 -1.6963074E-02 -8.4355005E-03 -3.7375436E-03 -1.0975423E-03 8 -2.8450038E-02 -1.4822224E-02 -6.5849563E-03 -1.9334078E-03 9 -3.2649629E-02 -1.8210705E-02 -8.3031924E-03 -2.4507920E-03 10 -2.0425642E-02 -9.6373989E-03 -4.0258861E-03 -1.1660415E-03 11 -4.7558846E-03 9.3245586E-03 5.8324121E-03 1.8043271E-03 12 -1.4645323E-04 1.6987491E-02 1.1999292E-02 3.8266556E-03 13 -3.4860415E-05 6.7299850E-03 2.6801107E-03 6.5062599E-04 14 1.2322274E-05 5.3349673E-04 -8.2534298E-03 -3.3575257E-03 15 -2.8150038E-06 2.8095158E-06 -5.3680118E-03 -2.5138462E-03 16 8.4039433E-07 1.7001149E-06 -4.6586652E-04 1.3914816E-03 17 -2.4974681E-07 -5.3440599E-07 2.3238627E-05 2.3560289E-03 18 4.0208270E-08 3.7962057E-08 -6.0694057E-06 8.0867223E-04 Large component for kappa = 2 1 2 1 9.8168841E-04 4.0559059E-04 2 3.1673284E-03 1.3057101E-03 3 1.8437189E-02 7.6803618E-03 4 7.1792685E-02 3.0163089E-02 5 2.0157306E-01 8.6287850E-02 6 3.7664796E-01 1.5755951E-01 7 3.8807326E-01 1.3162825E-01 8 1.5717260E-01 -1.6565961E-01 9 1.5217389E-02 -4.9202374E-01 10 3.0757636E-04 -4.2053438E-01 11 -9.4952087E-05 -1.0566629E-01 Small component for kappa = 2 1 2 1 -2.7910769E-04 -1.1544670E-04 2 -7.2188079E-04 -2.9745106E-04 3 -2.8580905E-03 -1.1908397E-03 4 -7.5517243E-03 -3.1725990E-03 5 -1.4495927E-02 -6.2064166E-03 6 -1.8601028E-02 -7.7833181E-03 7 -1.3185051E-02 -4.4751130E-03 8 -3.6739540E-03 3.8783430E-03 9 -2.3563204E-04 7.7960345E-03 10 -1.7327790E-06 4.4038957E-03 11 1.5591264E-06 6.9057852E-04 Large component for kappa = -3 1 2 1 6.6747329E-04 2.7542727E-04 2 2.7200563E-03 1.1173352E-03 3 1.6673044E-02 6.9284182E-03 4 6.8299852E-02 2.8607257E-02 5 1.9609027E-01 8.3760006E-02 6 3.7337273E-01 1.5615490E-01 7 3.9288048E-01 1.3570416E-01 8 1.6356307E-01 -1.5465881E-01 9 1.6419719E-02 -4.8660942E-01 10 3.3930436E-04 -4.2961959E-01 11 -9.4418974E-05 -1.1254253E-01 Small component for kappa = -3 1 2 1 -2.3947085E-04 -9.8767444E-05 2 -6.5524202E-04 -2.6892585E-04 3 -2.6810317E-03 -1.1134354E-03 4 -7.2687112E-03 -3.0427067E-03 5 -1.4190908E-02 -6.0588296E-03 6 -1.8492034E-02 -7.7310647E-03 7 -1.3378958E-02 -4.6208927E-03 8 -3.8349762E-03 3.6218266E-03 9 -2.6025555E-04 7.7114397E-03 10 -3.6012493E-06 4.4998399E-03 11 6.3118204E-07 7.3586646E-04 Xe. Basis set. ATOMIC WEIGHT = 132.000000000 WEIGHTED AVERAGE ENERGY (A.U.) -7.446895544119D+03 Family set (20,18,11:9) -7.446885328181E+03 10.2 mH s 3.504407942E+07 5.694148448E+06 1.251157832E+06 3.259446474E+05 9.660708894E+04 3.167336900E+04 1.126765593E+04 4.278712464E+03 1.709993255E+03 7.131429596E+02 3.081573628E+02 1.322859321E+02 6.057233339E+01 2.826509511E+01 1.336488114E+01 6.355316876E+00 2.925512729E+00 1.291187627E+00 5.061540266E-01 1.758702023E-01 p 1.451368658E+06 2.099430676E+05 4.449273070E+04 1.198180536E+04 3.882733211E+03 1.446049312E+03 5.959745786E+02 2.644011383E+02 1.234546885E+02 5.969654658E+01 2.891009969E+01 1.428534264E+01 7.158928042E+00 3.344159088E+00 1.545157494E+00 5.910881219E-01 2.480305249E-01 9.379649146E-02 d 1.709993255E+03 7.131429596E+02 3.081573628E+02 1.322859321E+02 6.057233339E+01 2.826509511E+01 1.336488114E+01 6.355316876E+00 2.925512729E+00 1.291187627E+00 5.061540266E-01 Large component for kappa = -1 1 2 3 4 5 1 7.9410209E-05 2.7726799E-05 1.2458054E-05 5.6821585E-06 2.0295398E-06 2 2.7132754E-04 9.5101782E-05 4.2756981E-05 1.9498204E-05 6.9619883E-06 3 8.1689592E-04 2.8805205E-04 1.2960748E-04 5.9142468E-05 2.1130090E-05 4 2.3546486E-03 8.3649392E-04 3.7683275E-04 1.7187182E-04 6.1354160E-05 5 6.7084999E-03 2.4072538E-03 1.0858005E-03 4.9591647E-04 1.7727554E-04 6 1.8794435E-02 6.8255240E-03 3.0850179E-03 1.4073757E-03 5.0218577E-04 7 5.0549204E-02 1.8788256E-02 8.5180795E-03 3.8969634E-03 1.3943138E-03 8 1.2502311E-01 4.8619043E-02 2.2207068E-02 1.0146280E-02 3.6190357E-03 9 2.6007752E-01 1.1239948E-01 5.2157519E-02 2.4005327E-02 8.6079031E-03 10 3.7620005E-01 2.0177988E-01 9.7120554E-02 4.4783921E-02 1.5972408E-02 11 2.6064040E-01 1.8086604E-01 9.2263071E-02 4.3761775E-02 1.5916078E-02 12 4.1674724E-02 -2.4568868E-01 -1.6556264E-01 -8.3840047E-02 -3.1059423E-02 13 -4.9990254E-04 -6.5329708E-01 -6.0999282E-01 -3.2237909E-01 -1.1736436E-01 14 -2.5076259E-05 -2.7208522E-01 -2.4800936E-01 -1.5813685E-01 -6.4302889E-02 15 1.5495563E-04 -1.2218276E-02 8.3759585E-01 7.5583478E-01 3.2089873E-01 16 -1.8307084E-04 -1.4851750E-03 5.2297517E-01 6.8769435E-01 2.8926646E-01 17 1.1503312E-04 6.8826050E-04 1.4385960E-02 -9.1215866E-01 -5.0692394E-01 18 -5.0979449E-05 -1.2004158E-04 8.6021835E-03 -6.5345905E-01 -6.9523743E-01 19 1.8321267E-05 4.0259462E-05 -2.6935335E-03 -9.6378816E-03 6.2591707E-01 20 -4.5494552E-06 -1.2555734E-05 5.8839365E-04 -4.0567095E-03 7.9401667E-01 Small component for kappa = -1 1 2 3 4 5 1 -1.6444400E-04 -5.7277608E-05 -2.5724877E-05 -1.1736227E-05 -4.1935681E-06 2 -6.1054337E-04 -2.1260238E-04 -9.5499006E-05 -4.3526482E-05 -1.5534472E-05 3 -1.5975194E-03 -5.5694223E-04 -2.5016212E-04 -1.1415467E-04 -4.0799501E-05 4 -3.7400319E-03 -1.3046377E-03 -5.8621512E-04 -2.6712947E-04 -9.5307972E-05 5 -8.0069130E-03 -2.8046782E-03 -1.2606084E-03 -5.7550406E-04 -2.0576996E-04 6 -1.5927363E-02 -5.6179207E-03 -2.5287500E-03 -1.1523180E-03 -4.1098056E-04 7 -2.9275125E-02 -1.0543551E-02 -4.7587884E-03 -2.1754480E-03 -7.7838335E-04 8 -4.8481843E-02 -1.8257583E-02 -8.3023661E-03 -3.7892905E-03 -1.3511248E-03 9 -6.6924953E-02 -2.8047619E-02 -1.2961707E-02 -5.9609059E-03 -2.1373107E-03 10 -6.4226981E-02 -3.3486118E-02 -1.6062517E-02 -7.4011870E-03 -2.6391547E-03 11 -2.9651269E-02 -2.0161698E-02 -1.0275809E-02 -4.8725587E-03 -1.7718821E-03 12 -3.1224370E-03 1.7675428E-02 1.1841838E-02 5.9912316E-03 2.2196154E-03 13 2.4545545E-05 3.2199181E-02 2.9944210E-02 1.5814983E-02 5.7567268E-03 14 1.9064904E-06 9.1788150E-03 8.3658087E-03 5.3351479E-03 2.1688669E-03 15 -4.4714560E-06 2.8503064E-04 -1.9348946E-02 -1.7445221E-02 -7.4055716E-03 16 3.4709876E-06 2.2778962E-05 -8.3408505E-03 -1.0960883E-02 -4.6106533E-03 17 -1.5269669E-06 -6.9427255E-06 -1.5503440E-04 9.8595558E-03 5.4783377E-03 18 4.8800087E-07 6.2763766E-07 -6.2091851E-05 4.6933139E-03 4.9926544E-03 19 -1.2498974E-07 -9.4184316E-08 1.2215945E-05 4.3366721E-05 -2.8141313E-03 20 2.3124612E-08 9.8493463E-09 -1.5857664E-06 1.0746651E-05 -2.1044099E-03 Large component for kappa = 1 1 2 3 4 1 1.3607290E-04 6.3846890E-05 2.8301080E-05 8.8413624E-06 2 4.3601001E-04 2.0466987E-04 9.0709011E-05 2.8338873E-05 3 1.2751785E-03 5.9958159E-04 2.6600175E-04 8.3103005E-05 4 3.7431620E-03 1.7660892E-03 7.8287788E-04 2.4464571E-04 5 1.1663926E-02 5.5479761E-03 2.4698595E-03 7.7186629E-04 6 3.6706619E-02 1.7702475E-02 7.8728486E-03 2.4624355E-03 7 1.0469546E-01 5.2041107E-02 2.3403019E-02 7.3248778E-03 8 2.3897221E-01 1.2442112E-01 5.6130213E-02 1.7608736E-02 9 3.7570302E-01 2.0793692E-01 9.6184161E-02 3.0229784E-02 10 3.1811752E-01 1.3752259E-01 5.6020994E-02 1.7315245E-02 11 9.8804844E-02 -2.5144029E-01 -1.5952427E-01 -5.3288837E-02 12 3.9657194E-03 -5.7047106E-01 -4.1243297E-01 -1.4036618E-01 13 1.3064770E-03 -2.9559659E-01 -8.7903846E-02 -1.8574121E-02 14 -6.8072917E-04 -3.0676763E-02 6.1390587E-01 2.7834984E-01 15 2.2181727E-04 -1.6920820E-04 5.1544226E-01 2.5006075E-01 16 -1.1088569E-04 -2.2700279E-04 5.9572689E-02 -3.1802153E-01 17 5.0725679E-05 9.5828905E-05 -4.7075461E-03 -6.1706396E-01 18 -1.4340088E-05 -2.1966939E-05 1.3466556E-03 -2.6771820E-01 Small component for kappa = 1 1 2 3 4 1 -3.6082230E-05 -1.6956745E-05 -7.5268742E-06 -2.3513333E-06 2 -1.4242124E-04 -6.6998915E-05 -2.9661557E-05 -9.2686541E-06 3 -4.7809652E-04 -2.2561433E-04 -1.0031868E-04 -3.1340972E-05 4 -1.4607827E-03 -6.9111247E-04 -3.0616151E-04 -9.5693200E-05 5 -3.9782729E-03 -1.8961195E-03 -8.4506951E-04 -2.6409871E-04 6 -9.5043533E-03 -4.5877453E-03 -2.0398629E-03 -6.3805966E-04 7 -1.9226716E-02 -9.5641223E-03 -4.3024637E-03 -1.3466326E-03 8 -3.0542263E-02 -1.5919376E-02 -7.1822340E-03 -2.2532470E-03 9 -3.3422599E-02 -1.8540526E-02 -8.5805579E-03 -2.6969822E-03 10 -1.9740117E-02 -8.5840567E-03 -3.5026414E-03 -1.0830278E-03 11 -4.1349584E-03 1.1035489E-02 6.9870497E-03 2.3333416E-03 12 -3.7297934E-06 1.7602063E-02 1.2715355E-02 4.3271040E-03 13 4.7940758E-05 6.4621456E-03 1.9289558E-03 4.0934790E-04 14 5.5273084E-05 4.6049722E-04 -9.1529634E-03 -4.1502878E-03 15 2.5356368E-05 3.2814310E-06 -5.2243352E-03 -2.5351357E-03 16 1.7778772E-05 2.3588032E-06 -3.7139738E-04 1.9951753E-03 17 4.8498288E-06 -1.0261479E-07 1.9810259E-05 2.5074101E-03 18 6.7769790E-06 4.2693382E-07 -2.4490449E-06 6.6911451E-04 Large component for kappa = -2 1 2 3 4 1 1.7367804E-06 8.2632520E-07 3.6808093E-07 1.1236591E-07 2 2.0049213E-05 9.5406896E-06 4.2192681E-06 1.2862769E-06 3 1.7235887E-04 8.2273731E-05 3.6663417E-05 1.1193201E-05 4 1.1626862E-03 5.5581138E-04 2.4618635E-04 7.5073269E-05 5 6.1448119E-03 2.9572845E-03 1.3194187E-03 4.0289611E-04 6 2.5856998E-02 1.2590286E-02 5.5982644E-03 1.7083365E-03 7 8.6279805E-02 4.3242060E-02 1.9458378E-02 5.9507894E-03 8 2.1740473E-01 1.1404875E-01 5.1449072E-02 1.5740070E-02 9 3.7052308E-01 2.0779712E-01 9.6195110E-02 2.9568709E-02 10 3.4352711E-01 1.6844714E-01 7.2333871E-02 2.1903738E-02 11 1.2103540E-01 -2.0152805E-01 -1.2953856E-01 -4.1987339E-02 12 6.2678214E-03 -5.7060165E-01 -4.0923925E-01 -1.3623154E-01 13 1.6653817E-03 -3.3651604E-01 -1.4966905E-01 -4.0392568E-02 14 -8.7863299E-04 -4.1615928E-02 5.7222485E-01 2.4727295E-01 15 3.0507699E-04 2.0988505E-05 5.6333787E-01 2.7764951E-01 16 -1.5012109E-04 -4.0914061E-04 7.9187051E-02 -2.5759761E-01 17 6.9098829E-05 1.7540529E-04 -6.9019152E-03 -6.1451772E-01 18 -1.9569368E-05 -4.3169170E-05 2.0454471E-03 -3.2529208E-01 Small component for kappa = -2 1 2 3 4 1 -4.4029400E-06 -2.0934899E-06 -9.3717872E-07 -2.8636591E-07 2 -3.5936215E-05 -1.7042214E-05 -7.5116612E-06 -2.2885506E-06 3 -2.0107013E-04 -9.5613634E-05 -4.2625253E-05 -1.3014462E-05 4 -8.4725255E-04 -4.0310736E-04 -1.7828338E-04 -5.4351819E-05 5 -2.8115573E-03 -1.3467232E-03 -6.0044143E-04 -1.8332881E-04 6 -7.6080083E-03 -3.6873130E-03 -1.6378280E-03 -4.9969595E-04 7 -1.6766103E-02 -8.3671885E-03 -3.7622504E-03 -1.1504251E-03 8 -2.8563188E-02 -1.4928362E-02 -6.7293615E-03 -2.0584727E-03 9 -3.3523924E-02 -1.8744116E-02 -8.6727513E-03 -2.6656283E-03 10 -2.1700869E-02 -1.0627613E-02 -4.5654216E-03 -1.3826042E-03 11 -5.3283877E-03 8.8135644E-03 5.6616415E-03 1.8348919E-03 12 -1.9434238E-04 1.7594439E-02 1.2611458E-02 4.1978870E-03 13 -3.6295737E-05 7.3514240E-03 3.2705577E-03 8.8312240E-04 14 1.3059773E-05 6.2122406E-04 -8.5366010E-03 -3.6884722E-03 15 -3.0622858E-06 -1.4391242E-07 -5.7137150E-03 -2.8158371E-03 16 9.2599748E-07 2.5372929E-06 -4.9678642E-04 1.6157239E-03 17 -2.7268704E-07 -6.9878247E-07 2.8053155E-05 2.4969469E-03 18 4.6274406E-08 1.0355926E-07 -5.1129812E-06 8.1281017E-04 Large component for kappa = 2 1 2 1 9.5901699E-04 4.0692031E-04 2 3.0636204E-03 1.2965091E-03 3 1.7819595E-02 7.6239691E-03 4 6.9646241E-02 3.0043878E-02 5 1.9757995E-01 8.6904580E-02 6 3.7377461E-01 1.6088284E-01 7 3.9073065E-01 1.3753050E-01 8 1.6180814E-01 -1.6350365E-01 9 1.6312327E-02 -4.9787233E-01 10 2.6216479E-04 -4.1810612E-01 11 -9.5064129E-05 -9.9398810E-02 Small component for kappa = 2 1 2 1 -2.7732622E-04 -1.1782296E-04 2 -7.1788085E-04 -3.0364619E-04 3 -2.8457410E-03 -1.2178100E-03 4 -7.5676710E-03 -3.2643091E-03 5 -1.4691081E-02 -6.4630023E-03 6 -1.9102798E-02 -8.2247306E-03 7 -1.3755807E-02 -4.8451864E-03 8 -3.9275572E-03 3.9748020E-03 9 -2.6318659E-04 8.2184803E-03 10 -1.2023673E-06 4.5855401E-03 11 1.7267221E-06 6.8232128E-04 Large component for kappa = -3 1 2 1 6.3897284E-04 2.7096841E-04 2 2.6086532E-03 1.1005484E-03 3 1.6020521E-02 6.8411411E-03 4 6.6064807E-02 2.8425737E-02 5 1.9189397E-01 8.4265474E-02 6 3.7025085E-01 1.5942436E-01 7 3.9556731E-01 1.4184133E-01 8 1.6851485E-01 -1.5199362E-01 9 1.7633215E-02 -4.9252385E-01 10 2.9606712E-04 -4.2772149E-01 11 -9.3516991E-05 -1.0592936E-01 Small component for kappa = -3 1 2 1 -2.3608595E-04 -1.0006626E-04 2 -6.4838818E-04 -2.7329006E-04 3 -2.6603459E-03 -1.1353155E-03 4 -7.2687880E-03 -3.1255850E-03 5 -1.4364500E-02 -6.3046595E-03 6 -1.8980352E-02 -8.1694460E-03 7 -1.3959670E-02 -5.0052115E-03 8 -4.1032653E-03 3.6960879E-03 9 -2.9119015E-04 8.1315510E-03 10 -3.3012654E-06 4.6919256E-03 11 6.5786952E-07 7.2756432E-04