******************************************************************************************************************************** dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 80 80 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Mercury, [Xe]6s(2)4f(14)5d(10) finite nucleus Hg Blend20 term48 add s 08 terms NUCLEAR CHARGE 80.00000 MASS NUMBER 202.00000 NUCLEAR RADIUS (COMPUTED) 0.13357440D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 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0.6113186000D+01 0.1000000000D+01 0.1000000000D+01 21 0.4197106900D+01 0.1000000000D+01 0.1000000000D+01 22 0.2881591700D+01 0.1000000000D+01 0.1000000000D+01 23 0.1978403400D+01 0.1000000000D+01 0.1000000000D+01 24 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 0 0 0 0 0 0 NUMBER OF OPEN SHELL CONFG 0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.3000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 0.000000000000 P+ 0.000000000000 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 6 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -17101.64208171 eone -29712.74712359 etwo 12611.10504188 Rewinding file 20 etot -17387.20401249 eone -19776.88558542 etwo 2389.68157293 Rewinding file 20 etot -19467.61721362 eone -28179.47638283 etwo 8711.85916921 Rewinding file 20 etot -19635.03678281 eone -26708.76293711 etwo 7073.72615430 Rewinding file 20 etot -19647.35034195 eone -27060.25542903 etwo 7412.90508708 Rewinding file 20 etot -19648.59821201 eone -26867.42792789 etwo 7218.82971587 Rewinding file 20 etot -19648.80479218 eone -26944.56224107 etwo 7295.75744889 Rewinding file 20 etot -19648.84164770 eone -26911.88850799 etwo 7263.04686030 Rewinding file 20 etot -19648.84784842 eone -26924.28832012 etwo 7275.44047170 Rewinding file 20 etot -19648.84896413 eone -26919.13410868 etwo 7270.28514455 Rewinding file 20 etot -19648.84918239 eone -26921.02205117 etwo 7272.17286879 Rewinding file 20 etot -19648.84923090 eone -26920.21271428 etwo 7271.36348338 Rewinding file 20 etot -19648.84924312 eone -26920.49209097 etwo 7271.64284785 Rewinding file 20 etot -19648.84924653 eone -26920.36250932 etwo 7271.51326279 Rewinding file 20 etot -19648.84924755 eone -26920.40196858 etwo 7271.55272103 Rewinding file 20 etot -19648.84924786 eone -26920.38032877 etwo 7271.53108091 Rewinding file 20 etot -19648.84924796 eone -26920.38530925 etwo 7271.53606129 Rewinding file 20 etot -19648.84924799 eone -26920.38142458 etwo 7271.53217659 Rewinding file 20 etot -19648.84924800 eone -26920.38184464 etwo 7271.53259664 Rewinding file 20 etot -19648.84924801 eone -26920.38105072 etwo 7271.53180271 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Mercury, [Xe]6s(2)4f(14)5d(10) finite nucleus Hg Blend20 term48 add s 08 terms NUCLEAR CHARGE 80.00000 NUCLEAR RADIUS 0.13357440D-03 MASS NUMBER 202.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 0 0 0 0 0 0 ENERGIES TOTAL -0.19648849248008E+05 MASS -0.19641138415493D+05 KINETIC 0.42284889113875D+05 POTNTAL -0.42292599946390D+05 SCF ITERATION NO 20 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.199D-03 VCTR(SMAL) 0.170D-06 TOTL ENRGY 0.317D-08 D(LL)-MTRX 0.373D-04 D(SL)-MTRX 0.291D-06 D(SS)-MTRX 0.313D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.0742222D+03 -5.5025027D+02 -1.3311287D+02 -3.0648198D+01 -5.1030249D+00 -3.2803144D-01 ------------ ------------ ------------ ------------ ------------ ------------ 1 2.4466294D-08 -9.5318838D-09 4.5696601D-09 -2.2956084D-09 1.0076693D-09 -2.9335842D-10 2 -1.3561011D-07 5.2831032D-08 -2.5327327D-08 1.2723816D-08 -5.5854046D-09 1.6261192D-09 3 4.0959768D-07 -1.5956163D-07 7.6492441D-08 -3.8430513D-08 1.6871330D-08 -4.9121183D-09 4 -8.9756594D-07 3.4960961D-07 -1.6759091D-07 8.4212642D-08 -3.6977191D-08 1.0766816D-08 5 1.5184000D-06 -5.9124936D-07 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-1.3760958D-03 -1.6759461D-03 60 1.5028514D-06 -2.0346809D-04 -2.9186995D-03 61 -8.0849619D-07 -1.9636408D-05 -2.7193739D-03 62 4.8023581D-07 -7.0412957D-07 -1.9027800D-03 63 -2.9106203D-07 -8.6554052D-07 -1.0840497D-03 64 1.7274937D-07 4.0559052D-07 -4.9803407D-04 65 -1.0208031D-07 -2.5445525D-07 -1.6890396D-04 66 5.9633974D-08 1.5004747D-07 -3.4218338D-05 67 -3.4165915D-08 -8.5358317D-08 -3.0403949D-06 68 1.8899656D-08 4.6426152D-08 -2.5942439D-08 69 -9.7957129D-09 -2.3360833D-08 -2.0599943D-08 70 4.4918062D-09 1.0256579D-08 9.3464823D-09 71 -1.6208579D-09 -3.4844139D-09 -3.2518274D-09 72 3.4212593D-10 6.7797591D-10 6.3234992D-10 4F- -4.4729067D+00 ------------ 1 -4.5797040D-06 2 8.6617503D-06 3 -2.1522187D-05 4 1.6341974D-05 5 -4.9255933D-05 6 -1.3888794D-05 7 -1.4878823D-04 8 -2.4229294D-04 9 -7.0453226D-04 10 -1.5500122D-03 11 -3.7368923D-03 12 -8.3207534D-03 13 -1.7551133D-02 14 -3.3565508D-02 15 -6.0246775D-02 16 -9.8903477D-02 17 -1.4200339D-01 18 -1.7697156D-01 19 -1.9563528D-01 20 -1.9108928D-01 21 -1.6134695D-01 22 -1.1599282D-01 23 -7.0542382D-02 24 -3.5688639D-02 25 -1.4689075D-02 26 -4.7866467D-03 27 -1.3055292D-03 28 -3.3286104D-04 29 -1.0584811D-04 30 -2.0217649D-05 31 -9.6769037D-06 32 2.4024618D-06 33 -1.9892452D-06 34 1.0082636D-06 35 -3.8819975D-07 36 8.1369137D-08 37 -1.2785108D-06 38 1.4268624D-06 39 -4.3648789D-06 40 2.0625960D-07 41 -1.0138845D-05 42 -1.1867425D-05 43 -3.5026405D-05 44 -6.6715862D-05 45 -1.4526842D-04 46 -2.8786504D-04 47 -5.7228228D-04 48 -1.0802853D-03 49 -1.8959912D-03 50 -3.0263998D-03 51 -4.5074782D-03 52 -6.1406628D-03 53 -7.3020680D-03 54 -7.5362276D-03 55 -6.8923588D-03 56 -5.5700520D-03 57 -3.8887309D-03 58 -2.3122589D-03 59 -1.1621679D-03 60 -4.8635200D-04 61 -1.6516694D-04 62 -4.4616915D-05 63 -9.8867280D-06 64 -2.1669790D-06 65 -4.7813994D-07 66 -1.2396157D-07 67 1.4528464D-09 68 -1.0834870D-08 69 7.9078917D-09 70 -2.4488445D-09 71 1.0225929D-09 72 3.4849500D-10 4F+ -4.3117057D+00 ------------ 1 1.8738705D-06 2 -2.6224616D-06 3 9.4995958D-06 4 -9.2282942D-07 5 3.1842306D-05 6 4.3643928D-05 7 1.5693791D-04 8 3.5430988D-04 9 9.1845192D-04 10 2.1631157D-03 11 5.0916340D-03 12 1.1199359D-02 13 2.2686628D-02 14 4.2276524D-02 15 7.3441061D-02 16 1.1410593D-01 17 1.5417515D-01 18 1.8340993D-01 19 1.9483398D-01 20 1.8182771D-01 21 1.4606633D-01 22 1.0014978D-01 23 5.8222207D-02 24 2.8208104D-02 25 1.1127402D-02 26 3.5281469D-03 27 9.7163249D-04 28 2.7315545D-04 29 8.7589771D-05 30 2.1627501D-05 31 6.2045819D-06 32 -2.8898308D-07 33 6.4465206D-07 34 -3.0860876D-07 35 1.1879199D-07 36 -2.4673008D-08 37 1.3355569D-06 38 -1.4255289D-06 39 4.8185903D-06 40 3.0964565D-07 41 1.2241602D-05 42 1.6084198D-05 43 4.5316957D-05 44 8.8290504D-05 45 1.8955670D-04 46 3.7505160D-04 47 7.3530380D-04 48 1.3485119D-03 49 2.2707695D-03 50 3.5161415D-03 51 5.0711033D-03 52 6.5382098D-03 53 7.3256696D-03 54 7.2247733D-03 55 6.3612284D-03 56 4.9202301D-03 57 3.2753664D-03 58 1.8610014D-03 59 8.9642898D-04 60 3.5991212D-04 61 1.1761228D-04 62 3.0920699D-05 63 7.0392813D-06 64 1.6525653D-06 65 4.2889949D-07 66 9.4927636D-08 67 1.7185149D-08 68 1.9061038D-09 69 -1.4930476D-10 70 2.6053694D-10 71 -1.4276812D-10 72 3.9225727D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.237055653822D+05 0.974970214563D+02 0.165906520915D-01 0.380888064859D-03 0.111798571507D-04 0.399930361229D-06 2 0.338267636635D+04 0.240260389327D+02 0.692178070521D-01 0.573528148273D-02 0.542688647178D-03 0.578898987893D-04 3 0.775440360608D+03 0.882980692788D+01 0.179789471846D+00 0.371240510291D-01 0.843612185629D-02 0.208987249689D-02 4 0.196256931849D+03 0.372017299507D+01 0.399040272027D+00 0.179768069122D+00 0.881272444586D-01 0.466110162256D-01 5 0.382226005835D+02 0.148774159704D+01 0.915178517129D+00 0.939615908042D+00 0.105478035508D+01 0.128810131652D+01 6 0.334775490624D+01 0.450639348440D+00 0.284335416250D+01 0.935258015748D+01 0.350718469671D+02 0.149047906765D+03 P- 1 0.106372010998D+04 0.239385315711D+02 0.570000930719D-01 0.406444332145D-02 0.347080476355D-03 0.346310816825D-04 2 0.249302269085D+03 0.872811148911D+01 0.170403498932D+00 0.339093856886D-01 0.750631944940D-02 0.182906383708D-02 3 0.621743093328D+02 0.360825499687D+01 0.401558987974D+00 0.183497491670D+00 0.917715600278D-01 0.498118411426D-01 4 0.110768801656D+02 0.136420139144D+01 0.987133660256D+00 0.110187456511D+01 0.135851965295D+01 0.184423210660D+01 P+ 1 0.514848557813D+03 0.194011090880D+02 0.656319051619D-01 0.524645533910D-02 0.495541530275D-03 0.540978471740D-04 2 0.122815321744D+03 0.755016852532D+01 0.186114903989D+00 0.402445089750D-01 0.965955956535D-02 0.254678450759D-02 3 0.311569425572D+02 0.321899453522D+01 0.433976595646D+00 0.214062178061D+00 0.115555801871D+00 0.677116180817D-01 4 0.551945556817D+01 0.122332908972D+01 0.107915344852D+01 0.131849733920D+01 0.178421647040D+01 0.266768576646D+01 D- 1 0.692458860609D+02 0.742922998145D+01 0.162249824405D+00 0.309157003259D-01 0.679009714966D-02 0.169497222017D-02 2 0.164777262231D+02 0.301389553732D+01 0.441576361810D+00 0.225318545343D+00 0.128017531296D+00 0.803184154991D-01 3 0.199983204539D+01 0.920111873511D+00 0.143118038534D+01 0.241923928464D+01 0.477003849662D+01 0.109592013814D+02 D+ 1 0.632935626829D+02 0.716217415797D+01 0.167044092451D+00 0.326417610510D-01 0.733566668692D-02 0.187110505070D-02 2 0.150434183770D+02 0.292076545731D+01 0.452480804504D+00 0.236356686175D+00 0.137451286480D+00 0.882610570748D-01 3 0.175907993648D+01 0.877101549331D+00 0.149875175707D+01 0.266447750582D+01 0.555406751461D+01 0.135545519663D+02 F- 1 0.810645062969D+01 0.255710842509D+01 0.476724235802D+00 0.273303783198D+00 0.186237319315D+00 0.149300943546D+00 F+ 1 0.786546716728D+01 0.252127192225D+01 0.483153356368D+00 0.280689292466D+00 0.193868793917D+00 0.157613835736D+00 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ******************************************************************************************************************************** ******************************************************************************************************************************** dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 81 81 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Tallium, [Xe]6s(2)5d(10)4f(14)6p(1) finite nucleus comment configuration NUCLEAR CHARGE 81.00000 MASS NUMBER 205.00000 NUCLEAR RADIUS (COMPUTED) 0.13416391D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 0.1000000000D+01 0.1000000000D+01 35 0.3773296800D+01 0.1000000000D+01 0.1000000000D+01 36 0.2221829300D+01 0.1000000000D+01 0.1000000000D+01 37 0.1308279100D+01 0.1000000000D+01 0.1000000000D+01 38 0.7703536100D+00 0.1000000000D+01 0.1000000000D+01 39 0.4536071000D+00 0.1000000000D+01 0.1000000000D+01 40 0.2670973400D+00 0.1000000000D+01 0.1000000000D+01 41 0.1572748500D+00 0.1000000000D+01 0.1000000000D+01 42 0.9260810500D-01 0.1000000000D+01 0.1000000000D+01 43 0.5453040400D-01 0.1000000000D+01 0.1000000000D+01 44 0.3210912200D-01 0.1000000000D+01 0.1000000000D+01 45 0.1890680500D-01 0.1000000000D+01 0.1000000000D+01 46 0.1113288900D-01 0.1000000000D+01 0.1000000000D+01 47 0.6555375700D-02 0.1000000000D+01 0.1000000000D+01 48 0.3860000000D-02 0.1000000000D+01 0.1000000000D+01 P+ 1 0.2010000000D+08 0.1000000000D+01 0.1000000000D+01 2 0.1246407500D+08 0.1000000000D+01 0.1000000000D+01 3 0.7729012700D+07 0.1000000000D+01 0.1000000000D+01 4 0.4792785700D+07 0.1000000000D+01 0.1000000000D+01 5 0.2972021800D+07 0.1000000000D+01 0.1000000000D+01 6 0.1842960300D+07 0.1000000000D+01 0.1000000000D+01 7 0.1142825600D+07 0.1000000000D+01 0.1000000000D+01 8 0.7086698200D+06 0.1000000000D+01 0.1000000000D+01 9 0.4394484300D+06 0.1000000000D+01 0.1000000000D+01 10 0.2725033900D+06 0.1000000000D+01 0.1000000000D+01 11 0.1689802300D+06 0.1000000000D+01 0.1000000000D+01 12 0.1047851800D+06 0.1000000000D+01 0.1000000000D+01 13 0.6497762800D+05 0.1000000000D+01 0.1000000000D+01 14 0.4029283600D+05 0.1000000000D+01 0.1000000000D+01 15 0.2498571700D+05 0.1000000000D+01 0.1000000000D+01 16 0.1549372400D+05 0.1000000000D+01 0.1000000000D+01 17 0.9607707800D+04 0.1000000000D+01 0.1000000000D+01 18 0.5957770500D+04 0.1000000000D+01 0.1000000000D+01 19 0.3694432600D+04 0.1000000000D+01 0.1000000000D+01 20 0.2290929600D+04 0.1000000000D+01 0.1000000000D+01 21 0.1420612800D+04 0.1000000000D+01 0.1000000000D+01 22 0.8809265600D+03 0.1000000000D+01 0.1000000000D+01 23 0.5462653900D+03 0.1000000000D+01 0.1000000000D+01 24 0.3387409200D+03 0.1000000000D+01 0.1000000000D+01 25 0.2100543400D+03 0.1000000000D+01 0.1000000000D+01 26 0.1302553700D+03 0.1000000000D+01 0.1000000000D+01 27 0.8077177300D+02 0.1000000000D+01 0.1000000000D+01 28 0.5008683600D+02 0.1000000000D+01 0.1000000000D+01 29 0.3105900800D+02 0.1000000000D+01 0.1000000000D+01 30 0.1925979100D+02 0.1000000000D+01 0.1000000000D+01 31 0.1194305800D+02 0.1000000000D+01 0.1000000000D+01 32 0.7405928800D+01 0.1000000000D+01 0.1000000000D+01 33 0.4592440300D+01 0.1000000000D+01 0.1000000000D+01 34 0.2847787000D+01 0.1000000000D+01 0.1000000000D+01 35 0.1765921900D+01 0.1000000000D+01 0.1000000000D+01 36 0.1095053800D+01 0.1000000000D+01 0.1000000000D+01 37 0.6790464000D+00 0.1000000000D+01 0.1000000000D+01 38 0.4210788500D+00 0.1000000000D+01 0.1000000000D+01 39 0.2611123500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1619166100D+00 0.1000000000D+01 0.1000000000D+01 41 0.1004050100D+00 0.1000000000D+01 0.1000000000D+01 42 0.6226146900D-01 0.1000000000D+01 0.1000000000D+01 43 0.3860853700D-01 0.1000000000D+01 0.1000000000D+01 44 0.2394127800D-01 0.1000000000D+01 0.1000000000D+01 45 0.1484606300D-01 0.1000000000D+01 0.1000000000D+01 46 0.9206091700D-02 0.1000000000D+01 0.1000000000D+01 47 0.5708727100D-02 0.1000000000D+01 0.1000000000D+01 48 0.3540000000D-02 0.1000000000D+01 0.1000000000D+01 D- 1 0.8200000000D+06 0.1000000000D+01 0.1000000000D+01 2 0.4762683200D+06 0.1000000000D+01 0.1000000000D+01 3 0.2766238000D+06 0.1000000000D+01 0.1000000000D+01 4 0.1606672600D+06 0.1000000000D+01 0.1000000000D+01 5 0.9331795900D+05 0.1000000000D+01 0.1000000000D+01 6 0.5420047300D+05 0.1000000000D+01 0.1000000000D+01 7 0.3148044900D+05 0.1000000000D+01 0.1000000000D+01 8 0.1828431800D+05 0.1000000000D+01 0.1000000000D+01 9 0.1061980700D+05 0.1000000000D+01 0.1000000000D+01 10 0.6168143400D+04 0.1000000000D+01 0.1000000000D+01 11 0.3582550400D+04 0.1000000000D+01 0.1000000000D+01 12 0.2080799100D+04 0.1000000000D+01 0.1000000000D+01 13 0.1208559400D+04 0.1000000000D+01 0.1000000000D+01 14 0.7019494500D+03 0.1000000000D+01 0.1000000000D+01 15 0.4077027900D+03 0.1000000000D+01 0.1000000000D+01 16 0.2367999100D+03 0.1000000000D+01 0.1000000000D+01 17 0.1375369500D+03 0.1000000000D+01 0.1000000000D+01 18 0.7988352500D+02 0.1000000000D+01 0.1000000000D+01 19 0.4639755200D+02 0.1000000000D+01 0.1000000000D+01 20 0.2694839500D+02 0.1000000000D+01 0.1000000000D+01 21 0.1565203300D+02 0.1000000000D+01 0.1000000000D+01 22 0.9090936000D+01 0.1000000000D+01 0.1000000000D+01 23 0.5280152300D+01 0.1000000000D+01 0.1000000000D+01 24 0.3066791800D+01 0.1000000000D+01 0.1000000000D+01 25 0.1781238800D+01 0.1000000000D+01 0.1000000000D+01 26 0.1034570200D+01 0.1000000000D+01 0.1000000000D+01 27 0.6008939500D+00 0.1000000000D+01 0.1000000000D+01 28 0.3490082300D+00 0.1000000000D+01 0.1000000000D+01 29 0.2027092300D+00 0.1000000000D+01 0.1000000000D+01 30 0.1177365700D+00 0.1000000000D+01 0.1000000000D+01 31 0.6838316700D-01 0.1000000000D+01 0.1000000000D+01 32 0.3971797100D-01 0.1000000000D+01 0.1000000000D+01 33 0.2306879400D-01 0.1000000000D+01 0.1000000000D+01 34 0.1339870300D-01 0.1000000000D+01 0.1000000000D+01 35 0.7782167800D-02 0.1000000000D+01 0.1000000000D+01 36 0.4520000000D-02 0.1000000000D+01 0.1000000000D+01 D+ 1 0.1650000000D+06 0.1000000000D+01 0.1000000000D+01 2 0.9997707000D+05 0.1000000000D+01 0.1000000000D+01 3 0.6057826900D+05 0.1000000000D+01 0.1000000000D+01 4 0.3670568400D+05 0.1000000000D+01 0.1000000000D+01 5 0.2224076800D+05 0.1000000000D+01 0.1000000000D+01 6 0.1347616200D+05 0.1000000000D+01 0.1000000000D+01 7 0.8165498300D+04 0.1000000000D+01 0.1000000000D+01 8 0.4947652100D+04 0.1000000000D+01 0.1000000000D+01 9 0.2997889400D+04 0.1000000000D+01 0.1000000000D+01 10 0.1816486100D+04 0.1000000000D+01 0.1000000000D+01 11 0.1100648200D+04 0.1000000000D+01 0.1000000000D+01 12 0.6669065600D+03 0.1000000000D+01 0.1000000000D+01 13 0.4040931100D+03 0.1000000000D+01 0.1000000000D+01 14 0.2448487600D+03 0.1000000000D+01 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 NUMBER OF OPEN SHELL CONFG 2 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 1.0 0.0 0.0 0.0 0.0 0.0 2 0.0 0.0 1.0 0.0 0.0 0.0 0.0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.3000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 0.333333333333 P+ 0.666666666667 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.333333333333333D+00 2 0.666666666666667D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 6 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -17671.24288885 eone -30604.81982542 etwo 12933.57693656 Rewinding file 20 etot -18038.71294728 eone -20580.35463728 etwo 2541.64169000 Rewinding file 20 etot -20091.46018254 eone -29029.51981612 etwo 8938.05963358 Rewinding file 20 etot -20261.97761428 eone -27557.25845796 etwo 7295.28084368 Rewinding file 20 etot -20273.51526527 eone -27885.00824880 etwo 7611.49298353 Rewinding file 20 etot -20274.60339729 eone -27709.42422532 etwo 7434.82082803 Rewinding file 20 etot -20274.76711594 eone -27774.87129682 etwo 7500.10418088 Rewinding file 20 etot -20274.79291541 eone -27747.81581688 etwo 7473.02290147 Rewinding file 20 etot -20274.79677721 eone -27757.55845771 etwo 7482.76168050 Rewinding file 20 etot -20274.79738477 eone -27753.76704941 etwo 7478.96966465 Rewinding file 20 etot -20274.79748896 eone -27755.11522666 etwo 7480.31773771 Rewinding file 20 etot -20274.79750937 eone -27754.59009048 etwo 7479.79258111 Rewinding file 20 etot -20274.79751394 eone -27754.77220302 etwo 7479.97468908 Rewinding file 20 etot -20274.79751509 eone -27754.69858575 etwo 7479.90107066 Rewinding file 20 etot -20274.79751540 eone -27754.72257728 etwo 7479.92506188 Rewinding file 20 etot -20274.79751549 eone -27754.71198110 etwo 7479.91446561 Rewinding file 20 etot -20274.79751551 eone -27754.71497114 etwo 7479.91745563 Rewinding file 20 etot -20274.79751552 eone -27754.71336879 etwo 7479.91585327 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Tallium, [Xe]6s(2)5d(10)4f(14)6p(1) finite nucleus comment configuration NUCLEAR CHARGE 81.00000 NUCLEAR RADIUS 0.13416391D-03 MASS NUMBER 205.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 ENERGIES TOTAL -0.20274797515519E+05 MASS -0.20266270729296D+05 KINETIC 0.43730562400308D+05 POTNTAL -0.43739089186532D+05 SCF ITERATION NO 18 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.278D-04 VCTR(SMAL) 0.109D-06 TOTL ENRGY 0.729D-08 D(LL)-MTRX 0.800D-04 D(SL)-MTRX 0.643D-06 D(SS)-MTRX 0.568D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.1641583D+03 -5.6884076D+02 -1.3836261D+02 -3.2292371D+01 -5.6190425D+00 -4.4919109D-01 ------------ ------------ ------------ ------------ ------------ ------------ 1 2.2147420D-08 -8.6685609D-09 4.1598718D-09 -2.0953732D-09 9.3182504D-10 -2.9563752D-10 2 -1.2212300D-07 4.7797236D-08 -2.2936400D-08 1.1553701D-08 -5.1382565D-09 1.6302964D-09 3 3.6513834D-07 -1.4289831D-07 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1.2724831D-05 -4.5537241D-03 8.8309975D-04 59 -6.8599789D-07 -1.2149851D-03 -2.0955698D-03 60 1.3021016D-06 -1.6276067D-04 -3.2468585D-03 61 -7.3042459D-07 -1.5930146D-05 -2.8640111D-03 62 4.2938878D-07 3.6506618D-07 -1.8761160D-03 63 -2.5954988D-07 -1.0797191D-06 -9.5304540D-04 64 1.5484309D-07 6.2350117D-07 -3.5908912D-04 65 -9.1484197D-08 -3.6114560D-07 -8.9091050D-05 66 5.3730387D-08 2.1917052D-07 -1.2150462D-05 67 -3.0895118D-08 -1.2229301D-07 -1.0920846D-06 68 1.7198174D-08 6.6881329D-08 -8.6364004D-08 69 -8.9782888D-09 -3.3532052D-08 -2.0160570D-08 70 4.1545856D-09 1.4702266D-08 5.6348022D-09 71 -1.5159624D-09 -4.9852617D-09 -1.9818094D-09 72 3.2429727D-10 9.6772667D-10 3.7795650D-10 4F- -5.1908051D+00 ------------ 1 -5.0721558D-06 2 9.5937310D-06 3 -2.3828146D-05 4 1.8109156D-05 5 -5.4482112D-05 6 -1.5214468D-05 7 -1.6408656D-04 8 -2.6609817D-04 9 -7.7284545D-04 10 -1.6963848D-03 11 -4.0829138D-03 12 -9.0475594D-03 13 -1.8944848D-02 14 -3.6016558D-02 15 -6.4321004D-02 16 -1.0446000D-01 17 -1.4782718D-01 18 -1.8180809D-01 19 -1.9833346D-01 20 -1.8990219D-01 21 -1.5580285D-01 22 -1.0799332D-01 23 -6.2726215D-02 24 -2.9834765D-02 25 -1.1283209D-02 26 -3.2926532D-03 27 -8.1049653D-04 28 -1.8576926D-04 29 -5.6487774D-05 30 -5.0398454D-06 31 -6.0186043D-06 32 2.7317886D-06 33 -1.8738105D-06 34 9.5132224D-07 35 -3.6464151D-07 36 7.5855237D-08 37 -1.4198132D-06 38 1.5862761D-06 39 -4.8424624D-06 40 2.4080775D-07 41 -1.1219452D-05 42 -1.3085393D-05 43 -3.8612469D-05 44 -7.3339735D-05 45 -1.5932347D-04 46 -3.1512770D-04 47 -6.2524940D-04 48 -1.1748016D-03 49 -2.0466596D-03 50 -3.2476289D-03 51 -4.8123504D-03 52 -6.4858869D-03 53 -7.6016361D-03 54 -7.7423657D-03 55 -6.9873913D-03 56 -5.5354921D-03 57 -3.7549807D-03 58 -2.1527681D-03 59 -1.0332543D-03 60 -4.0656540D-04 61 -1.2675680D-04 62 -3.0708412D-05 63 -6.0613790D-06 64 -1.2390873D-06 65 -2.1154378D-07 66 -6.3012043D-08 67 1.8224821D-08 68 -1.2347107D-08 69 9.7046851D-09 70 -3.3721757D-09 71 1.3795300D-09 72 2.6622310D-10 4F+ -5.0147896D+00 ------------ 1 2.0757694D-06 2 -2.9076128D-06 3 1.0513648D-05 4 -1.0464070D-06 5 3.5163148D-05 6 4.8043079D-05 7 1.7266142D-04 8 3.8871662D-04 9 1.0056162D-03 10 2.3646389D-03 11 5.5499726D-03 12 1.2135880D-02 13 2.4415162D-02 14 4.5285628D-02 15 7.8099759D-02 16 1.1980364D-01 17 1.5966836D-01 18 1.8768790D-01 19 1.9645240D-01 20 1.7915072D-01 21 1.3951025D-01 22 9.2044062D-02 23 5.0953872D-02 24 2.3098204D-02 25 8.3266110D-03 26 2.3622348D-03 27 5.9213374D-04 28 1.5026097D-04 29 4.3619899D-05 30 6.6313644D-06 31 3.1461254D-06 32 -9.9889837D-07 33 7.6179232D-07 34 -3.8023997D-07 35 1.4623894D-07 36 -3.0189330D-08 37 1.4754031D-06 38 -1.5749514D-06 39 5.3193962D-06 40 3.3903214D-07 41 1.3495750D-05 42 1.7710910D-05 43 4.9821901D-05 44 9.6851592D-05 45 2.0749147D-04 46 4.0997176D-04 47 8.0146588D-04 48 1.4612623D-03 49 2.4437145D-03 50 3.7664820D-03 51 5.3929965D-03 52 6.8648831D-03 53 7.5867685D-03 54 7.3933986D-03 55 6.4141877D-03 56 4.8478995D-03 57 3.1284027D-03 58 1.7104153D-03 59 7.8452515D-04 60 2.9472622D-04 61 8.8002808D-05 62 2.0710101D-05 63 4.2835124D-06 64 9.1463677D-07 65 2.0894687D-07 66 3.3651297D-08 67 6.2634836D-09 68 2.0300214D-10 69 -6.2946056D-11 70 2.1885477D-10 71 -1.3644290D-10 72 4.0044899D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.247826460346D+05 0.993506101179D+02 0.163196553495D-01 0.368942752668D-03 0.106701918245D-04 0.376233704700D-06 2 0.356564647676D+04 0.245324306941D+02 0.680376662991D-01 0.554474454660D-02 0.516138871242D-03 0.541703666434D-04 3 0.819684069055D+03 0.901273582800D+01 0.176700797563D+00 0.358675165909D-01 0.801241282322D-02 0.195118077103D-02 4 0.208721284920D+03 0.380338859126D+01 0.391402076270D+00 0.172953656477D+00 0.831446635982D-01 0.431100780122D-01 5 0.416574542084D+02 0.153569771408D+01 0.889290257067D+00 0.886483201830D+00 0.964720710957D+00 0.113992420981D+01 6 0.431161545590D+01 0.497174486540D+00 0.257913524962D+01 0.762905183215D+01 0.254940093735D+02 0.958387683762D+02 P- 1 0.112163223820D+04 0.244437325418D+02 0.559644549559D-01 0.392187150913D-02 0.329292159698D-03 0.323249341915D-04 2 0.263876199717D+03 0.891058305518D+01 0.167366728385D+00 0.327214173080D-01 0.711657424143D-02 0.170369566377D-02 3 0.662475016818D+02 0.369153030789D+01 0.393476136738D+00 0.176183634624D+00 0.863115813675D-01 0.458707824057D-01 4 0.121649854060D+02 0.141384258156D+01 0.955045994662D+00 0.102987674324D+01 0.122356971985D+01 0.159555330516D+01 5 0.729219005716D+00 0.361050310856D+00 0.351666240159D+01 0.144733545892D+02 0.687027784550D+02 0.372676381968D+03 P+ 1 0.529777561867D+03 0.196774269229D+02 0.647192004318D-01 0.510185999970D-02 0.475219576642D-03 0.511612232327D-04 2 0.126868328947D+03 0.767145449057D+01 0.183277667399D+00 0.390311446101D-01 0.922592403666D-02 0.239518892908D-02 3 0.324202867039D+02 0.328186408489D+01 0.426081176768D+00 0.206327997585D+00 0.109305242247D+00 0.628254463869D-01 4 0.593868081611D+01 0.126626046513D+01 0.104421971556D+01 0.123220202182D+01 0.160554132856D+01 0.230268485425D+01 5 0.336253238781D+00 0.313048038035D+00 0.401235285419D+01 0.188236122600D+02 0.101743325755D+03 0.627285611992D+03 D- 1 0.715583388053D+02 0.755112752113D+01 0.159636112738D+00 0.299256898917D-01 0.646561138919D-02 0.158745011221D-02 2 0.171944060844D+02 0.307878606487D+01 0.432393792569D+00 0.215965454319D+00 0.120015701650D+00 0.735790307982D-01 3 0.226790379552D+01 0.979863813792D+00 0.133877281935D+01 0.209390214098D+01 0.376820855736D+01 0.779272569697D+01 D+ 1 0.652452271838D+02 0.727243442031D+01 0.164480570655D+00 0.316417382850D-01 0.699921583948D-02 0.175689822540D-02 2 0.156631915278D+02 0.298167536068D+01 0.443257403527D+00 0.226723510873D+00 0.129004049774D+00 0.809700989543D-01 3 0.200871094101D+01 0.938039828624D+00 0.139401444554D+01 0.227560749437D+01 0.428770940282D+01 0.931208485622D+01 F- 1 0.853910131783D+01 0.262806354290D+01 0.462356151119D+00 0.256141613981D+00 0.167993443873D+00 0.129065747266D+00 F+ 1 0.828170202177D+01 0.259086847286D+01 0.468602128526D+00 0.263046481499D+00 0.174830099381D+00 0.136166527265D+00 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ********************************************************************************************************************************* ********************************************************************************************************************************* dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 82 82 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Lead, [Xe]6s(2)5d(10)4f(14)6p(2) finite nucleus comment configuration NUCLEAR CHARGE 82.00000 MASS NUMBER 208.00000 NUCLEAR RADIUS (COMPUTED) 0.13474769D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 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0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 NUMBER OF OPEN SHELL CONFG 3 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 2.0 0.0 0.0 0.0 0.0 0.0 2 0.0 1.0 1.0 0.0 0.0 0.0 0.0 3 0.0 0.0 2.0 0.0 0.0 0.0 0.0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.5000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 0.666666666667 P+ 1.333333333333 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.666666666666667D-01 2 0.533333333333333D+00 3 0.400000000000000D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 6 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -18252.54703601 eone -31514.72590406 etwo 13262.17886805 Rewinding file 20 etot -18586.76943936 eone -21189.13514615 etwo 2602.36570679 Rewinding file 20 etot -20868.97578714 eone -28843.24957116 etwo 7974.27378402 Rewinding file 20 etot -20902.03193889 eone -28753.91139791 etwo 7851.87945903 Rewinding file 20 etot -20911.23737780 eone -28672.44558135 etwo 7761.20820355 Rewinding file 20 etot -20913.23328051 eone -28629.82091633 etwo 7716.58763582 Rewinding file 20 etot -20913.57738426 eone -28614.39867357 etwo 7700.82128931 Rewinding file 20 etot -20913.63727058 eone -28609.31904878 etwo 7695.68177819 Rewinding file 20 etot -20913.64971759 eone -28607.43167172 etwo 7693.78195413 Rewinding file 20 etot -20913.65282306 eone -28606.65031437 etwo 7692.99749131 Rewinding file 20 etot -20913.65372316 eone -28606.30582542 etwo 7692.65210226 Rewinding file 20 etot -20913.65401714 eone -28606.14567270 etwo 7692.49165556 Rewinding file 20 etot -20913.65412219 eone -28606.06738814 etwo 7692.41326595 Rewinding file 20 etot -20913.65416218 eone -28606.02732419 etwo 7692.37316200 Rewinding file 20 etot -20913.65417807 eone -28606.00599376 etwo 7692.35181569 Rewinding file 20 etot -20913.65418455 eone -28605.99426359 etwo 7692.34007905 Rewinding file 20 etot -20913.65418724 eone -28605.98762481 etwo 7692.33343757 Rewinding file 20 etot -20913.65418837 eone -28605.98375567 etwo 7692.32956730 Rewinding file 20 etot -20913.65418885 eone -28605.98148384 etwo 7692.32729499 Rewinding file 20 etot -20913.65418905 eone -28605.98010647 etwo 7692.32591742 Rewinding file 20 etot -20913.65418914 eone -28605.97925233 etwo 7692.32506320 Rewinding file 20 etot -20913.65418917 eone -28605.97872713 etwo 7692.32453796 Rewinding file 20 etot -20913.65418919 eone -28605.97843086 etwo 7692.32424167 Rewinding file 20 etot -20913.65418920 eone -28605.97819664 etwo 7692.32400745 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Lead, [Xe]6s(2)5d(10)4f(14)6p(2) finite nucleus comment configuration NUCLEAR CHARGE 82.00000 NUCLEAR RADIUS 0.13474769D-03 MASS NUMBER 208.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 ENERGIES TOTAL -0.20913654189196E+05 MASS -0.20904227799314D+05 KINETIC 0.45213251625864D+05 POTNTAL -0.45222678015746D+05 SCF ITERATION NO 24 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.879D-04 VCTR(SMAL) 0.448D-06 TOTL ENRGY 0.696D-08 D(LL)-MTRX 0.452D-04 D(SL)-MTRX 0.524D-06 D(SS)-MTRX 0.545D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.2558671D+03 -5.8788123D+02 -1.4375342D+02 -3.3985668D+01 -6.1449745D+00 -5.6650887D-01 ------------ ------------ ------------ ------------ ------------ ------------ 1 1.9440344D-08 -7.6442536D-09 3.6713834D-09 -1.8537471D-09 -8.3356091D-10 -2.8134510D-10 2 -1.0642014D-07 4.1843681D-08 -2.0095554D-08 1.0146740D-08 4.5637819D-09 1.5401091D-09 3 3.1360910D-07 -1.2329476D-07 5.9205521D-08 -2.9895440D-08 -1.3450566D-08 -4.5386363D-09 4 -6.5121439D-07 2.5595742D-07 -1.2287368D-07 6.2050525D-08 2.7931421D-08 9.4258255D-09 5 9.5010845D-07 -3.7314691D-07 1.7896341D-07 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70 -9.7897512D-09 3.4371671D-08 8.2661323D-08 71 7.3717186D-10 -1.0723701D-08 -2.9814515D-08 72 -4.3307028D-09 4.5154628D-09 4.6797709D-09 3D+ 4D+ 5D+ -9.2970273D+01 -1.6065606D+01 -1.0360101D+00 ------------ ------------ ------------ 1 7.3215839D-07 -3.9259094D-07 1.3457570D-07 2 -3.5686521D-07 2.1755343D-07 -7.8099197D-08 3 2.9624065D-06 -1.6443324D-06 5.7109942D-07 4 2.9157558D-06 -1.3635562D-06 4.4042787D-07 5 1.3566284D-05 -7.5125171D-06 2.6064345D-06 6 3.1900265D-05 -1.6225327D-05 5.4412390D-06 7 9.3842474D-05 -5.0784869D-05 1.7461210D-05 8 2.5855278D-04 -1.3490078D-04 4.5702814D-05 9 7.2443706D-04 -3.8778876D-04 1.3269161D-04 10 2.0126001D-03 -1.0640718D-03 3.6210879D-04 11 5.4748148D-03 -2.9332876D-03 1.0027262D-03 12 1.4333691D-02 -7.6757172D-03 2.6202791D-03 13 3.5024906D-02 -1.8994062D-02 6.5053375D-03 14 7.8497082D-02 -4.3035793D-02 1.4761215D-02 15 1.5256530D-01 -8.4707024D-02 2.9135107D-02 16 2.4295340D-01 -1.3303875D-01 4.5625401D-02 17 2.9665120D-01 -1.5173604D-01 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-6.1193335D-07 1.3154944D-05 2.9596680D-03 62 3.5764641D-07 -1.2988366D-06 1.7862296D-03 63 -2.1500532D-07 1.2839220D-06 7.9434882D-04 64 1.2938225D-07 -8.2145347D-07 2.4656050D-04 65 -7.6411937D-08 4.5818004D-07 4.7387351D-05 66 4.5209534D-08 -2.8066569D-07 5.5553735D-06 67 -2.6142038D-08 1.5599536D-07 5.9540199D-07 68 1.4672333D-08 -8.5130968D-08 7.1363623D-08 69 -7.7353609D-09 4.2678119D-08 -4.2500709D-09 70 3.6224911D-09 -1.8697759D-08 3.1590989D-09 71 -1.3408518D-09 6.3366036D-09 -1.1213490D-09 72 2.9165074D-10 -1.2291025D-09 2.2587241D-10 4F- -5.9332589D+00 ------------ 1 5.6060102D-06 2 -1.0603913D-05 3 2.6326031D-05 4 -2.0023752D-05 5 6.0133515D-05 6 1.6637811D-05 7 1.8055817D-04 8 2.9163199D-04 9 8.4596728D-04 10 1.8529044D-03 11 4.4513135D-03 12 9.8145937D-03 13 2.0401194D-02 14 3.8569913D-02 15 6.8513452D-02 16 1.1002414D-01 17 1.5348981D-01 18 1.8637105D-01 19 2.0053347D-01 20 1.8795707D-01 21 1.4969246D-01 22 9.9975731D-02 23 5.5354961D-02 24 2.4617345D-02 25 8.4822047D-03 26 2.2016878D-03 27 4.9665917D-04 28 1.0131819D-04 29 3.2593303D-05 30 -1.1835720D-06 31 5.1787632D-06 32 -3.0155113D-06 33 1.9515885D-06 34 -1.0038282D-06 35 3.8339286D-07 36 -7.9748216D-08 37 1.5733969D-06 38 -1.7594966D-06 39 5.3603232D-06 40 -2.7811821D-07 41 1.2386763D-05 42 1.4401927D-05 43 4.2469070D-05 44 8.0454746D-05 45 1.7436123D-04 46 3.4428981D-04 47 6.8163912D-04 48 1.2745757D-03 49 2.2041064D-03 50 3.4781081D-03 51 5.1260729D-03 52 6.8316199D-03 53 7.8929184D-03 54 7.9368659D-03 55 7.0648624D-03 56 5.4788347D-03 57 3.6075676D-03 58 1.9929178D-03 59 9.1167338D-04 60 3.3545739D-04 61 9.5163024D-05 62 2.0557244D-05 63 3.6312228D-06 64 7.1099099D-07 65 7.8492451D-08 66 4.1476771D-08 67 -2.5157094D-08 68 1.4199645D-08 69 -1.1151584D-08 70 4.1367632D-09 71 -1.6898323D-09 72 -1.9203103D-10 4F+ -5.7414254D+00 ------------ 1 2.2946679D-06 2 -3.2172864D-06 3 1.1612495D-05 4 -1.1851530D-06 5 3.8752799D-05 6 5.2765213D-05 7 1.8956175D-04 8 4.2552345D-04 9 1.0988032D-03 10 2.5795435D-03 11 6.0359800D-03 12 1.3118990D-02 13 2.6218833D-02 14 4.8409212D-02 15 8.2841330D-02 16 1.2544065D-01 17 1.6497046D-01 18 1.9165089D-01 19 1.9745541D-01 20 1.7571715D-01 21 1.3255868D-01 22 8.4092437D-02 23 4.4206078D-02 24 1.8623787D-02 25 6.0825606D-03 26 1.5374504D-03 27 3.5696668D-04 28 8.0563703D-05 29 2.3449177D-05 30 6.8030922D-07 31 2.7222365D-06 32 -1.4584949D-06 33 9.5417422D-07 34 -4.8721132D-07 35 1.8495317D-07 36 -3.8116413D-08 37 1.6265654D-06 38 -1.7366377D-06 39 5.8606125D-06 40 3.6941868D-07 41 1.4849000D-05 42 1.9458016D-05 43 5.4659998D-05 44 1.0600891D-04 45 2.2666036D-04 46 4.4721131D-04 47 8.7161968D-04 48 1.5796171D-03 49 2.6241740D-03 50 4.0263740D-03 51 5.7206418D-03 52 7.1880869D-03 53 7.8387886D-03 54 7.5496346D-03 55 6.4470667D-03 56 4.7550964D-03 57 2.9725654D-03 58 1.5626893D-03 59 6.8063370D-04 60 2.3764682D-04 61 6.4278108D-05 62 1.3487529D-05 63 2.5751552D-06 64 4.9669629D-07 65 1.0752058D-07 66 9.7651944D-09 67 4.3221119D-09 68 -7.6847807D-10 69 1.8668314D-10 70 1.1534344D-10 71 -1.1463532D-10 72 3.8219382D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.259123208516D+05 0.101239277223D+03 0.160541552039D-01 0.357429820298D-03 0.101865304402D-04 0.354079853636D-06 2 0.375945920963D+04 0.250499428279D+02 0.668829271340D-01 0.536147266212D-02 0.491024624125D-03 0.507095326183D-04 3 0.866617748279D+03 0.919898346125D+01 0.173687028348D+00 0.346624238219D-01 0.761296988236D-02 0.182266164763D-02 4 0.222000851186D+03 0.388802499114D+01 0.383976823849D+00 0.166456831964D+00 0.784867680701D-01 0.399019269166D-01 5 0.453883877563D+02 0.158479239817D+01 0.864439520512D+00 0.837000176099D+00 0.883483671383D+00 0.101074810122D+01 6 0.527580650384D+01 0.537352188195D+00 0.239150657321D+01 0.652529766852D+01 0.199932509618D+02 0.685432913311D+02 P- 1 0.118316256109D+04 0.249602005059D+02 0.549507099067D-01 0.378483878730D-02 0.312491882761D-03 0.301842530616D-04 2 0.279401343360D+03 0.909639570164D+01 0.164405089356D+00 0.315833903987D-01 0.674979412085D-02 0.158779217646D-02 3 0.706065922906D+02 0.377624718986D+01 0.385629626468D+00 0.169228032404D+00 0.812261224423D-01 0.422771569948D-01 4 0.133569344323D+02 0.146474758006D+01 0.924517199316D+00 0.963846287987D+00 0.110462677812D+01 0.138574225168D+01 5 0.103438689478D+01 0.413767182978D+00 0.307388491319D+01 0.109541903523D+02 0.446283281266D+02 0.206526031941D+03 P+ 1 0.544975088368D+03 0.199545789177D+02 0.638294958853D-01 0.496287555372D-02 0.455957868846D-03 0.484164946369D-04 2 0.131009879402D+03 0.779326275835D+01 0.180517591643D+00 0.378686537980D-01 0.881676828286D-02 0.225433321255D-02 3 0.337204178105D+02 0.334520941291D+01 0.418426819690D+00 0.198967823273D+00 0.103468180741D+00 0.583498282329D-01 4 0.638325776062D+01 0.131003763882D+01 0.101114603980D+01 0.115357872209D+01 0.144948443113D+01 0.199858262355D+01 5 0.464331116254D+00 0.358093476444D+00 0.351623538150D+01 0.143608153903D+02 0.671969298359D+02 0.357597648499D+03 D- 1 0.739193895050D+02 0.767347718664D+01 0.157097781370D+00 0.289798536118D-01 0.616065721275D-02 0.148805839333D-02 2 0.179310704012D+02 0.314402014519D+01 0.423552497864D+00 0.207153649907D+00 0.112644628041D+00 0.675144336528D-01 3 0.253933316286D+01 0.103633041706D+01 0.126408767583D+01 0.185363926590D+01 0.309940310692D+01 0.590054736809D+01 D+ 1 0.672284685649D+02 0.738279180507D+01 0.161992506494D+00 0.306861729743D-01 0.668274613090D-02 0.165117023229D-02 2 0.162976161195D+02 0.304279134229D+01 0.434380588481D+00 0.217648205035D+00 0.121220355727D+00 0.744052512731D-01 3 0.225802914946D+01 0.994669147208D+00 0.131189436941D+01 0.199936247697D+01 0.348215434553D+01 0.692073534920D+01 F- 1 0.898030052107D+01 0.269849388510D+01 0.448967763125D+00 0.240728908249D+00 0.152264192576D+00 0.112387448768D+00 F+ 1 0.870558713688D+01 0.265988080953D+01 0.455053761276D+00 0.247215850577D+00 0.158433464353D+00 0.118515962726D+00 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ********************************************************************************************************************************* ********************************************************************************************************************************* dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 83 83 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Bismuth, [Xe]6s(2)5d(10)4f(14)6p(3) finite nucleus comment configuration NUCLEAR CHARGE 83.00000 MASS NUMBER 209.00000 NUCLEAR RADIUS (COMPUTED) 0.13494104D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 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0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 NUMBER OF OPEN SHELL CONFG 3 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 2.0 1.0 0.0 0.0 0.0 0.0 2 0.0 1.0 2.0 0.0 0.0 0.0 0.0 3 0.0 0.0 3.0 0.0 0.0 0.0 0.0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.3000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 1.000000000000 P+ 2.000000000000 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.200000000000000D+00 2 0.600000000000000D+00 3 0.200000000000000D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 6 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -18845.75970631 eone -32442.76737732 etwo 13597.00767101 Rewinding file 20 etot -19136.84550832 eone -21794.82992880 etwo 2657.98442048 Rewinding file 20 etot -21373.39138351 eone -30795.89522384 etwo 9422.50384033 Rewinding file 20 etot -21554.53723557 eone -29330.01121007 etwo 7775.47397450 Rewinding file 20 etot -21564.86009060 eone -29572.50493185 etwo 8007.64484125 Rewinding file 20 etot -21565.55584581 eone -29449.11931564 etwo 7883.56346984 Rewinding file 20 etot -21565.62884376 eone -29484.33384203 etwo 7918.70499826 Rewinding file 20 etot -21565.63715621 eone -29471.50017620 etwo 7905.86302000 Rewinding file 20 etot -21565.63816513 eone -29475.07551091 etwo 7909.43734578 Rewinding file 20 etot -21565.63831074 eone -29473.83608426 etwo 7908.19777352 Rewinding file 20 etot -21565.63833608 eone -29474.16812109 etwo 7908.52978501 Rewinding file 20 etot -21565.63834124 eone -29474.04746056 etwo 7908.40911932 Rewinding file 20 etot -21565.63834238 eone -29474.07684011 etwo 7908.43849773 Rewinding file 20 etot -21565.63834265 eone -29474.06459910 etwo 7908.42625645 Rewinding file 20 etot -21565.63834272 eone -29474.06695492 etwo 7908.42861220 Rewinding file 20 etot -21565.63834273 eone -29474.06562632 etwo 7908.42728358 Rewinding file 20 etot -21565.63834274 eone -29474.06571729 etwo 7908.42737455 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Bismuth, [Xe]6s(2)5d(10)4f(14)6p(3) finite nucleus comment configuration NUCLEAR CHARGE 83.00000 NUCLEAR RADIUS 0.13494104D-03 MASS NUMBER 209.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 ENERGIES TOTAL -0.21565638342738E+05 MASS -0.21555265297227D+05 KINETIC 0.46734228612026D+05 POTNTAL -0.46744601657536D+05 SCF ITERATION NO 17 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.118D-03 VCTR(SMAL) 0.170D-06 TOTL ENRGY 0.417D-08 D(LL)-MTRX 0.704D-04 D(SL)-MTRX 0.992D-06 D(SS)-MTRX 0.461D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.3493988D+03 -6.0738869D+02 -1.4929315D+02 -3.5733596D+01 -6.6861995D+00 -6.8618867D-01 ------------ ------------ ------------ ------------ ------------ ------------ 1 1.9293188D-08 -7.6230244D-09 3.6646779D-09 -1.8536911D-09 8.4460167D-10 2.9785952D-10 2 -1.0529911D-07 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1.0622445D-02 13 2.1920997D-02 14 4.1226702D-02 15 7.2815836D-02 16 1.1557740D-01 17 1.5898277D-01 18 1.9065450D-01 19 2.0220184D-01 20 1.8527556D-01 21 1.4313244D-01 22 9.2040994D-02 23 4.8450860D-02 24 2.0022408D-02 25 6.2466242D-03 26 1.4401967D-03 27 3.0628638D-04 28 5.3192571D-05 29 2.1392540D-05 30 -4.3381191D-06 31 5.2713546D-06 32 -3.4133490D-06 33 2.1524797D-06 34 -1.1115992D-06 35 4.2363114D-07 36 -8.8123540D-08 37 1.7401188D-06 38 -1.9475564D-06 39 5.9213324D-06 40 -3.1883744D-07 41 1.3646751D-05 42 1.5821741D-05 43 4.6612071D-05 44 8.8083923D-05 45 1.9043236D-04 46 3.7543886D-04 47 7.4157624D-04 48 1.3796881D-03 49 2.3684202D-03 50 3.7179405D-03 51 5.4480268D-03 52 7.1767135D-03 53 8.1754764D-03 54 8.1194751D-03 55 7.1235904D-03 56 5.4007087D-03 57 3.4493047D-03 58 1.8347212D-03 59 7.9779169D-04 60 2.7283762D-04 61 6.9941114D-05 62 1.3478031D-05 63 2.1513954D-06 64 4.1508764D-07 65 1.1691303D-08 66 3.3750926D-08 67 -2.9055365D-08 68 1.5928777D-08 69 -1.2428360D-08 70 4.8576133D-09 71 -1.9909886D-09 72 -1.1828276D-10 4F+ -6.4961254D+00 ------------ 1 2.5316968D-06 2 -3.5533159D-06 3 1.2802180D-05 4 -1.3419860D-06 5 4.2630395D-05 6 5.7820903D-05 7 2.0770865D-04 8 4.6482618D-04 9 1.1983234D-03 10 2.8083365D-03 11 6.5504254D-03 12 1.4149085D-02 13 2.8099080D-02 14 5.1645249D-02 15 8.7652252D-02 16 1.3100122D-01 17 1.7007987D-01 18 1.9527925D-01 19 1.9781328D-01 20 1.7158888D-01 21 1.2533693D-01 22 7.6368747D-02 23 3.7983405D-02 24 1.4770267D-02 25 4.3484083D-03 26 9.8126620D-04 27 2.1691024D-04 28 4.1450726D-05 29 1.4432908D-05 30 -2.2116423D-06 31 2.9924974D-06 32 -1.9114923D-06 33 1.1957761D-06 34 -6.1408325D-07 35 2.3207752D-07 36 -4.7760490D-08 37 1.7897672D-06 38 -1.9115130D-06 39 6.4451050D-06 40 3.9992008D-07 41 1.6308437D-05 42 2.1329580D-05 43 5.9850875D-05 44 1.1578612D-04 45 2.4712697D-04 46 4.8685837D-04 47 9.4587578D-04 48 1.7036231D-03 49 2.8122941D-03 50 4.2956529D-03 51 6.0531042D-03 52 7.5069171D-03 53 8.0816567D-03 54 7.6927101D-03 55 6.4588920D-03 56 4.6434933D-03 57 2.8106642D-03 58 1.4191957D-03 59 5.8482517D-04 60 1.8848793D-04 61 4.5943103D-05 62 8.6177865D-06 63 1.5569731D-06 64 2.6277011D-07 65 6.1606600D-08 66 -1.4394117D-09 67 4.7188950D-09 68 -1.6966379D-09 69 5.3684585D-10 70 -1.9036515D-11 71 -8.2354726D-11 72 3.4780435D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.271008990777D+05 0.103165488137D+03 0.157938716688D-01 0.346325918722D-03 0.972719264590D-05 0.333350565887D-06 2 0.396537239117D+04 0.255792464217D+02 0.657524019358D-01 0.518507510212D-02 0.467250797641D-03 0.474867192521D-04 3 0.916547231969D+03 0.938873346548D+01 0.170744688345D+00 0.335058753028D-01 0.723609842820D-02 0.170345773504D-02 4 0.236182808216D+03 0.397412784313D+01 0.376755830209D+00 0.160259301480D+00 0.741291181563D-01 0.369593446984D-01 5 0.494323128241D+02 0.163482154661D+01 0.840687872473D+00 0.791110184416D+00 0.810498524237D+00 0.898538606343D+00 6 0.628204414645D+01 0.574439729748D+00 0.224285651076D+01 0.571816763539D+01 0.162969837788D+02 0.517509114706D+02 P- 1 0.124863440254D+04 0.254884819024D+02 0.539579262330D-01 0.365305935219D-02 0.296614892839D-03 0.281957655218D-04 2 0.295964192052D+03 0.928569809351D+01 0.161515334045D+00 0.304925462539D-01 0.640437234719D-02 0.148054631107D-02 3 0.752767853311D+02 0.386242978404D+01 0.378010922082D+00 0.162610373561D+00 0.764864952828D-01 0.389974613941D-01 4 0.146551719918D+02 0.151654525489D+01 0.895662260917D+00 0.903640858363D+00 0.100027287191D+01 0.120916751013D+01 5 0.135092601301D+01 0.458979110888D+00 0.278016003129D+01 0.890686295037D+01 0.324151622089D+02 0.133342420944D+03 P+ 1 0.560444410169D+03 0.202325782957D+02 0.629619114841D-01 0.482921623437D-02 0.437688736076D-03 0.458489457251D-04 2 0.135241415977D+03 0.791559974659D+01 0.177831553241D+00 0.367542755587D-01 0.843042181956D-02 0.212333465437D-02 3 0.350576311394D+02 0.340900821593D+01 0.411005467199D+00 0.191961198907D+00 0.980140661457D-01 0.542468252667D-01 4 0.684938689491D+01 0.135421000502D+01 0.980088513635D+00 0.108242241251D+01 0.131377027529D+01 0.174536456260D+01 5 0.590479799140D+00 0.396417447029D+00 0.318617804156D+01 0.117390263865D+02 0.493375314445D+02 0.235176549868D+03 D- 1 0.763297944928D+02 0.779628902078D+01 0.154631500517D+00 0.280756062696D-01 0.587380301622D-02 0.139608045489D-02 2 0.186879619311D+02 0.320959032623D+01 0.415034870664D+00 0.198843688701D+00 0.105845071085D+00 0.620470359989D-01 3 0.281546000533D+01 0.109046597498D+01 0.120117879268D+01 0.166537965372D+01 0.261546069749D+01 0.464478839664D+01 D+ 1 0.692434482937D+02 0.749325013242D+01 0.159576552107D+00 0.297724607130D-01 0.638480018919D-02 0.155318105667D-02 2 0.169467357551D+02 0.310410493737D+01 0.425832194358D+00 0.209089811413D+00 0.114037701915D+00 0.684829551622D-01 3 0.250938847303D+01 0.104843343133D+01 0.124389929865D+01 0.178756782878D+01 0.291468298072D+01 0.538392115108D+01 F- 1 0.943009429444D+01 0.276844417559D+01 0.436454165540D+00 0.226821623192D+00 0.138610557263D+00 0.985121721739D-01 F+ 1 0.913710896505D+01 0.272834829932D+01 0.442401602973D+00 0.232944890355D+00 0.144216795781D+00 0.103853989585D+00 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ******************************************************************************************************************************** ******************************************************************************************************************************** dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 84 84 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Polonium, [Xe]6s(2)5d(10)4f(14)6p(4) finite nucleus comment configuration NUCLEAR CHARGE 84.00000 MASS NUMBER 209.00000 NUCLEAR RADIUS (COMPUTED) 0.13494104D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 0.1000000000D+01 0.1000000000D+01 35 0.3773296800D+01 0.1000000000D+01 0.1000000000D+01 36 0.2221829300D+01 0.1000000000D+01 0.1000000000D+01 37 0.1308279100D+01 0.1000000000D+01 0.1000000000D+01 38 0.7703536100D+00 0.1000000000D+01 0.1000000000D+01 39 0.4536071000D+00 0.1000000000D+01 0.1000000000D+01 40 0.2670973400D+00 0.1000000000D+01 0.1000000000D+01 41 0.1572748500D+00 0.1000000000D+01 0.1000000000D+01 42 0.9260810500D-01 0.1000000000D+01 0.1000000000D+01 43 0.5453040400D-01 0.1000000000D+01 0.1000000000D+01 44 0.3210912200D-01 0.1000000000D+01 0.1000000000D+01 45 0.1890680500D-01 0.1000000000D+01 0.1000000000D+01 46 0.1113288900D-01 0.1000000000D+01 0.1000000000D+01 47 0.6555375700D-02 0.1000000000D+01 0.1000000000D+01 48 0.3860000000D-02 0.1000000000D+01 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0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 NUMBER OF OPEN SHELL CONFG 3 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 2.0 2.0 0.0 0.0 0.0 0.0 2 0.0 1.0 3.0 0.0 0.0 0.0 0.0 3 0.0 0.0 4.0 0.0 0.0 0.0 0.0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.3000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 1.333333333333 P+ 2.666666666667 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.400000000000000D+00 2 0.533333333333333D+00 3 0.666666666666667D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 6 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -19451.04174936 eone -33389.21363677 etwo 13938.17188741 Rewinding file 20 etot -19696.79096594 eone -22411.44931822 etwo 2714.65835228 Rewinding file 20 etot -22033.15793908 eone -31708.98045188 etwo 9675.82251280 Rewinding file 20 etot -22220.42695562 eone -30236.27336545 etwo 8015.84640983 Rewinding file 20 etot -22230.28163677 eone -30446.48865165 etwo 8216.20701489 Rewinding file 20 etot -22230.87491269 eone -30340.91436633 etwo 8110.03945365 Rewinding file 20 etot -22230.93029567 eone -30366.94198222 etwo 8136.01168655 Rewinding file 20 etot -22230.93622544 eone -30357.69416188 etwo 8126.75793644 Rewinding file 20 etot -22230.93695207 eone -30359.85554349 etwo 8128.91859141 Rewinding file 20 etot -22230.93706177 eone -30359.08773242 etwo 8128.15067065 Rewinding file 20 etot -22230.93708124 eone -30359.24543277 etwo 8128.30835153 Rewinding file 20 etot -22230.93708508 eone -30359.17879892 etwo 8128.24171384 Rewinding file 20 etot -22230.93708588 eone -30359.18851007 etwo 8128.25142419 Rewinding file 20 etot -22230.93708605 eone -30359.18211790 etwo 8128.24503185 Rewinding file 20 etot -22230.93708609 eone -30359.18236719 etwo 8128.24528111 Rewinding file 20 etot -22230.93708609 eone -30359.18164690 etwo 8128.24456080 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Polonium, [Xe]6s(2)5d(10)4f(14)6p(4) finite nucleus comment configuration NUCLEAR CHARGE 84.00000 NUCLEAR RADIUS 0.13494104D-03 MASS NUMBER 209.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 ENERGIES TOTAL -0.22230937086094E+05 MASS -0.22219547797191D+05 KINETIC 0.48294475948731D+05 POTNTAL -0.48305865237635D+05 SCF ITERATION NO 16 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.747D-04 VCTR(SMAL) 0.186D-06 TOTL ENRGY 0.853D-08 D(LL)-MTRX 0.891D-04 D(SL)-MTRX 0.102D-05 D(SS)-MTRX 0.867D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.4447858D+03 -6.2737396D+02 -1.5498492D+02 -3.7537254D+01 -7.2437005D+00 -8.0983312D-01 ------------ ------------ ------------ 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1.9781184D-05 7 2.1730420D-04 8 3.4818874D-04 9 1.0076583D-03 10 2.1982270D-03 11 5.2585192D-03 12 1.1471601D-02 13 2.3505251D-02 14 4.3987626D-02 15 7.7219002D-02 16 1.2110200D-01 17 1.6430032D-01 18 1.9464875D-01 19 2.0330713D-01 20 1.8189702D-01 21 1.3623683D-01 22 8.4266469D-02 23 4.2030446D-02 24 1.6040790D-02 25 4.5170126D-03 26 9.2655233D-04 27 1.9346405D-04 28 2.5061738D-05 29 1.6548904D-05 30 -6.4567384D-06 31 5.8207612D-06 32 -3.9356278D-06 33 2.4498434D-06 34 -1.2634713D-06 35 4.8013014D-07 36 -9.9689415D-08 37 1.9208998D-06 38 -2.1516249D-06 39 6.5287146D-06 40 -3.6404544D-07 41 1.5006308D-05 42 1.7348755D-05 43 5.1059228D-05 44 9.6249228D-05 45 2.0759186D-04 46 4.0866109D-04 47 8.0518719D-04 48 1.4902061D-03 49 2.5397069D-03 50 3.9671908D-03 51 5.7775282D-03 52 7.5200656D-03 53 8.4490125D-03 54 8.2897804D-03 55 7.1624662D-03 56 5.3022615D-03 57 3.2829416D-03 58 1.6797212D-03 59 6.9188182D-04 60 2.1858139D-04 61 5.0420957D-05 62 8.7101144D-06 63 1.2680690D-06 64 2.4737809D-07 65 -2.2258944D-08 66 3.1003029D-08 67 -3.1647472D-08 68 1.7515741D-08 69 -1.3608297D-08 70 5.5616435D-09 71 -2.2933145D-09 72 -4.2913914D-11 4F+ -7.2790721D+00 ------------ 1 2.7880449D-06 2 -3.9176248D-06 3 1.4089027D-05 4 -1.5199291D-06 5 4.6815821D-05 6 6.3221218D-05 7 2.2717403D-04 8 5.0672492D-04 9 1.3044973D-03 10 3.0515308D-03 11 7.0940477D-03 12 1.5226582D-02 13 3.0057417D-02 14 5.4991002D-02 15 9.2518775D-02 16 1.3647185D-01 17 1.7499607D-01 18 1.9854828D-01 19 1.9750712D-01 20 1.6684280D-01 21 1.1795685D-01 22 6.8925120D-02 23 3.2293408D-02 24 1.1520434D-02 25 3.0530469D-03 26 6.1842475D-04 27 1.3452707D-04 28 1.9318113D-05 29 1.0459821D-05 30 -3.8283905D-06 31 3.3803048D-06 32 -2.2784645D-06 33 1.3994692D-06 34 -7.1550098D-07 35 2.6841362D-07 36 -5.4752494D-08 37 1.9657662D-06 38 -2.1005409D-06 39 7.0758582D-06 40 4.2964157D-07 41 1.7881395D-05 42 2.3329876D-05 43 6.5414734D-05 44 1.2620800D-04 45 2.6895705D-04 46 5.2900208D-04 47 1.0243402D-03 48 1.8333296D-03 49 3.0082287D-03 50 4.5740949D-03 51 6.3894323D-03 52 7.8205979D-03 53 8.3153511D-03 54 7.8216544D-03 55 6.4490442D-03 56 4.5151683D-03 57 2.6452072D-03 58 1.2809034D-03 59 4.9721590D-04 60 1.4703015D-04 61 3.2246242D-05 62 5.4417349D-06 63 9.5724784D-07 64 1.3105822D-07 65 4.0745899D-08 66 -7.3214607D-09 67 5.4761694D-09 68 -2.3527096D-09 69 7.8094312D-10 70 -9.5380888D-11 71 -7.0563335D-11 72 3.5494562D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.283510537513D+05 0.105130530895D+03 0.155386187668D-01 0.335612261020D-03 0.929074300264D-05 0.313942714132D-06 2 0.418411457851D+04 0.261208210397D+02 0.646451730149D-01 0.501521803321D-02 0.444733767897D-03 0.444836482959D-04 3 0.969658091790D+03 0.958212102318D+01 0.167870898664D+00 0.323953297099D-01 0.688029287489D-02 0.159280875527D-02 4 0.251324598541D+03 0.406172721642D+01 0.369731660654D+00 0.154344707483D+00 0.700498470349D-01 0.342582228525D-01 5 0.538040487481D+02 0.168566103795D+01 0.818029880425D+00 0.748611146130D+00 0.744974716550D+00 0.801054494157D+00 6 0.734701528362D+01 0.609603032677D+00 0.211916423847D+01 0.509055904274D+01 0.136210161200D+02 0.404678210169D+02 P- 1 0.131835795884D+04 0.260291355144D+02 0.529852314302D-01 0.352626718524D-02 0.281601586104D-03 0.263474202567D-04 2 0.313648255322D+03 0.947864305890D+01 0.158694393379D+00 0.294463149340D-01 0.607883404390D-02 0.138122899182D-02 3 0.802830325336D+02 0.395010810640D+01 0.370611439885D+00 0.156311301878D+00 0.720661908399D-01 0.360015770561D-01 4 0.160648376171D+02 0.156905409129D+01 0.868439469234D+00 0.848780824932D+00 0.908629444463D+00 0.106009821337D+01 5 0.168730721488D+01 0.500183527657D+00 0.256060296310D+01 0.752338546318D+01 0.249868546927D+02 0.934172054831D+02 P+ 1 0.576188958696D+03 0.205114399380D+02 0.621156067652D-01 0.470061350319D-02 0.420349512613D-03 0.434451399498D-04 2 0.139564467668D+03 0.803847347967D+01 0.175216565556D+00 0.356854206504D-01 0.806534367878D-02 0.200139179325D-02 3 0.364322860219D+02 0.347324231065D+01 0.403808912454D+00 0.185288495038D+00 0.929144963266D-01 0.504820417788D-01 4 0.733514691883D+01 0.139856257162D+01 0.950982022111D+00 0.101803698065D+01 0.119549398028D+01 0.153340099792D+01 5 0.718019973579D+00 0.431060178893D+00 0.293949503635D+01 0.995918793582D+01 0.383560525588D+02 0.167122206022D+03 D- 1 0.787903329051D+02 0.791957321866D+01 0.152234134827D+00 0.272105497050D-01 0.560374093805D-02 0.131087162951D-02 2 0.194652950528D+02 0.327548646489D+01 0.406824888904D+00 0.191000007844D+00 0.995645594175D-01 0.571095056218D-01 3 0.309708804054D+01 0.114283229595D+01 0.114680686869D+01 0.151240125230D+01 0.224777311431D+01 0.375741739754D+01 D+ 1 0.712903246894D+02 0.760381274804D+01 0.157229567436D+00 0.288981902735D-01 0.610404784330D-02 0.146226520627D-02 2 0.176105473502D+02 0.316560350536D+01 0.417595910078D+00 0.201011642024D+00 0.107400940402D+00 0.631308701420D-01 3 0.276394018728D+01 0.110009118169D+01 0.118579410664D+01 0.161790342344D+01 0.249099639313D+01 0.432032577798D+01 F- 1 0.988854332400D+01 0.283795815110D+01 0.424723790508D+00 0.214215334500D+00 0.126680778197D+00 0.868648773040D-01 F+ 1 0.957628677134D+01 0.279631332605D+01 0.430551407969D+00 0.220020488302D+00 0.131808088418D+00 0.915627453313D-01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ******************************************************************************************************************************** ******************************************************************************************************************************** dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 85 85 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Astatine, [Xe]6s(2)5d(10)4f(14)6p(5) finite nucleus comment configuration NUCLEAR CHARGE 85.00000 MASS NUMBER 210.00000 NUCLEAR RADIUS (COMPUTED) 0.13513377D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 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0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 NUMBER OF OPEN SHELL CONFG 2 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 2.0 3.0 0.0 0.0 0.0 0.0 2 0.0 1.0 4.0 0.0 0.0 0.0 0.0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.3000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 1.666666666667 P+ 3.333333333333 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.666666666666667D+00 2 0.333333333333333D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 6 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -20068.55878787 eone -34354.31804820 etwo 14285.75926033 Rewinding file 20 etot -20270.04493231 eone -23044.81622699 etwo 2774.77129469 Rewinding file 20 etot -22705.93048442 eone -32641.49348760 etwo 9935.56300318 Rewinding file 20 etot -22899.69545123 eone -31157.36503483 etwo 8257.66958360 Rewinding file 20 etot -22909.14699916 eone -31339.76476943 etwo 8430.61777027 Rewinding file 20 etot -22909.67033586 eone -31248.60980001 etwo 8338.93946416 Rewinding file 20 etot -22909.71620405 eone -31267.66600404 etwo 8357.94979999 Rewinding file 20 etot -22909.72118332 eone -31260.81398162 etwo 8351.09279830 Rewinding file 20 etot -22909.72183586 eone -31262.06393435 etwo 8352.34209850 Rewinding file 20 etot -22909.72193985 eone -31261.55313302 etwo 8351.83119317 Rewinding file 20 etot -22909.72195842 eone -31261.61343105 etwo 8351.89147263 Rewinding file 20 etot -22909.72196195 eone -31261.56981262 etwo 8351.84785067 Rewinding file 20 etot -22909.72196264 eone -31261.56955008 etwo 8351.84758744 Rewinding file 20 etot -22909.72196278 eone -31261.56483330 etwo 8351.84287053 Rewinding file 20 etot -22909.72196280 eone -31261.56403137 etwo 8351.84206857 Rewinding file 20 etot -22909.72196281 eone -31261.56337166 etwo 8351.84140885 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Astatine, [Xe]6s(2)5d(10)4f(14)6p(5) finite nucleus comment configuration NUCLEAR CHARGE 85.00000 NUCLEAR RADIUS 0.13513377D-03 MASS NUMBER 210.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 4 4 3 3 1 1 OPEN SHELLS 0 1 1 0 0 0 0 ENERGIES TOTAL -0.22909721962809E+05 MASS -0.22897189108677D+05 KINETIC 0.49894816506612D+05 POTNTAL -0.49907349360745D+05 SCF ITERATION NO 16 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.484D-04 VCTR(SMAL) 0.104D-06 TOTL ENRGY 0.566D-08 D(LL)-MTRX 0.699D-04 D(SL)-MTRX 0.733D-06 D(SS)-MTRX 0.623D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 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7.8606361D-03 53 8.7133428D-03 54 8.4471768D-03 55 7.1805640D-03 56 5.1850959D-03 57 3.1110246D-03 58 1.5290522D-03 59 5.9421501D-04 60 1.7248449D-04 61 3.5746392D-05 62 5.5789105D-06 63 7.4193542D-07 64 1.5081815D-07 65 -4.0248481D-08 66 3.0549669D-08 67 -3.3866084D-08 68 1.9188430D-08 69 -1.4839840D-08 70 6.3111898D-09 71 -2.6199522D-09 72 3.9157369D-11 4F+ -8.0899373D+00 ------------ 1 3.0649439D-06 2 -4.3121545D-06 3 1.5479426D-05 4 -1.7216457D-06 5 5.1328760D-05 6 6.8979244D-05 7 2.4802900D-04 8 5.5132785D-04 9 1.4176470D-03 10 3.3096492D-03 11 7.6675257D-03 12 1.6351940D-02 13 3.2095297D-02 14 5.8442980D-02 15 9.7426906D-02 16 1.4184137D-01 17 1.7971812D-01 18 2.0142909D-01 19 1.9653117D-01 20 1.6156553D-01 21 1.1051295D-01 22 6.1798618D-02 23 2.7147626D-02 24 8.8434332D-03 25 2.1132597D-03 26 3.8693099D-04 27 8.5536042D-05 28 6.8775036D-06 29 8.5404889D-06 30 -4.6694987D-06 31 3.6449905D-06 32 -2.5085475D-06 33 1.5364943D-06 34 -7.8699695D-07 35 2.9657987D-07 36 -6.1008679D-08 37 2.1553419D-06 38 -2.3046745D-06 39 7.7558497D-06 40 4.5790689D-07 41 1.9575058D-05 42 2.5463917D-05 43 7.1371472D-05 44 1.3730132D-04 45 2.9221657D-04 46 5.7373332D-04 47 1.1071101D-03 48 1.9687911D-03 49 3.2121265D-03 50 4.8614128D-03 51 6.7286574D-03 52 8.1284880D-03 53 8.5398303D-03 54 7.9353304D-03 55 6.4173314D-03 56 4.3724644D-03 57 2.4783137D-03 58 1.1485014D-03 59 4.1798344D-04 60 1.1288015D-04 61 2.2307889D-05 62 3.4164176D-06 63 5.9971371D-07 64 5.7760239D-08 65 3.0021243D-08 66 -9.9287166D-09 67 5.7608202D-09 68 -2.5862333D-09 69 8.4692024D-10 70 -1.0164665D-10 71 -7.7008119D-11 72 3.8413463D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.296632402105D+05 0.107135030025D+03 0.152882590867D-01 0.325272613945D-03 0.887590036126D-05 0.295764122768D-06 2 0.441608379431D+04 0.266750381388D+02 0.635604741257D-01 0.485160333084D-02 0.423397978930D-03 0.416838824030D-04 3 0.102605990391D+04 0.977925388212D+01 0.165063139223D+00 0.313284884671D-01 0.654418932116D-02 0.149003126559D-02 4 0.267464510909D+03 0.415084523552D+01 0.362897534608D+00 0.148697984231D+00 0.662290327549D-01 0.317769332157D-01 5 0.585158268231D+02 0.173722529514D+01 0.796430596436D+00 0.709253226404D+00 0.686101499191D+00 0.716206552863D+00 6 0.848027238341D+01 0.643420623017D+00 0.201321866199D+01 0.458411646654D+01 0.115929850120D+02 0.324588054642D+02 P- 1 0.139264145882D+04 0.265827400450D+02 0.520318032560D-01 0.340421391315D-02 0.267396978019D-03 0.246282575298D-04 2 0.332536767952D+03 0.967538838176D+01 0.155939372223D+00 0.284423027434D-01 0.577182466472D-02 0.128918038505D-02 3 0.856506171789D+02 0.403931640002D+01 0.363422738499D+00 0.150312521902D+00 0.679408090314D-01 0.332624526355D-01 4 0.175924207211D+02 0.162217474057D+01 0.842755686773D+00 0.798725259180D+00 0.827912528320D+00 0.933626922151D+00 5 0.204822073875D+01 0.538862607951D+00 0.238583219344D+01 0.651044114956D+01 0.200023918087D+02 0.689378993863D+02 P+ 1 0.592212290487D+03 0.207911796358D+02 0.612897811618D-01 0.457681523596D-02 0.403882171522D-03 0.411928090048D-04 2 0.143980617282D+03 0.816189248770D+01 0.172669793152D+00 0.346596681443D-01 0.772011419808D-02 0.188777697188D-02 3 0.378447812233D+02 0.353789612528D+01 0.396829003831D+00 0.178931053677D+00 0.881431985276D-01 0.470243879463D-01 4 0.783940775118D+01 0.144297859343D+01 0.923695186713D+00 0.959657727395D+00 0.109197956037D+01 0.135474327735D+01 5 0.848265015477D+00 0.463307239266D+00 0.274344748129D+01 0.865330640716D+01 0.309355739636D+02 0.124841539108D+03 D- 1 0.813018041141D+02 0.804333998389D+01 0.149902731296D+00 0.263824573504D-01 0.534927475777D-02 0.123185121473D-02 2 0.202632866084D+02 0.334169886543D+01 0.398907525696D+00 0.183590040907D+00 0.937561437632D-01 0.526429763479D-01 3 0.338480668204D+01 0.119380969175D+01 0.109894186874D+01 0.138484766964D+01 0.195867054856D+01 0.310228845536D+01 D+ 1 0.733692556245D+02 0.771448272567D+01 0.154948598914D+00 0.280611242608D-01 0.583927251903D-02 0.137782297725D-02 2 0.182890389878D+02 0.322727431880D+01 0.409656503573D+00 0.193380166288D+00 0.101260779470D+00 0.582857996619D-01 3 0.302240723980D+01 0.115012261279D+01 0.113505655812D+01 0.147786331280D+01 0.216194217734D+01 0.354648792731D+01 F- 1 0.103557124096D+02 0.290707628673D+01 0.413697485279D+00 0.202739811976D+00 0.116193836422D+00 0.770067521559D-01 F+ 1 0.100231484890D+02 0.286381602202D+01 0.419421486234D+00 0.208265003218D+00 0.120910218992D+00 0.811714265134D-01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ******************************************************************************************************************************** ******************************************************************************************************************************** dim 55742400 MB 891 ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM ON GENERALIZED AVERAGE ENERGY OF CONFIGURATIONS VERSION 1.2 nucb,nucf,istep,power 86 86 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment Radon, [Xe]6s(2)5d(10)4f(14)6p(6) finite nucleus Rn Blend20 48 terms add s 08 terms NUCLEAR CHARGE 86.00000 MASS NUMBER 222.00000 NUCLEAR RADIUS (COMPUTED) 0.13740024D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 0.1000000000D+01 0.1000000000D+01 35 0.3773296800D+01 0.1000000000D+01 0.1000000000D+01 36 0.2221829300D+01 0.1000000000D+01 0.1000000000D+01 37 0.1308279100D+01 0.1000000000D+01 0.1000000000D+01 38 0.7703536100D+00 0.1000000000D+01 0.1000000000D+01 39 0.4536071000D+00 0.1000000000D+01 0.1000000000D+01 40 0.2670973400D+00 0.1000000000D+01 0.1000000000D+01 41 0.1572748500D+00 0.1000000000D+01 0.1000000000D+01 42 0.9260810500D-01 0.1000000000D+01 0.1000000000D+01 43 0.5453040400D-01 0.1000000000D+01 0.1000000000D+01 44 0.3210912200D-01 0.1000000000D+01 0.1000000000D+01 45 0.1890680500D-01 0.1000000000D+01 0.1000000000D+01 46 0.1113288900D-01 0.1000000000D+01 0.1000000000D+01 47 0.6555375700D-02 0.1000000000D+01 0.1000000000D+01 48 0.3860000000D-02 0.1000000000D+01 0.1000000000D+01 P+ 1 0.2010000000D+08 0.1000000000D+01 0.1000000000D+01 2 0.1246407500D+08 0.1000000000D+01 0.1000000000D+01 3 0.7729012700D+07 0.1000000000D+01 0.1000000000D+01 4 0.4792785700D+07 0.1000000000D+01 0.1000000000D+01 5 0.2972021800D+07 0.1000000000D+01 0.1000000000D+01 6 0.1842960300D+07 0.1000000000D+01 0.1000000000D+01 7 0.1142825600D+07 0.1000000000D+01 0.1000000000D+01 8 0.7086698200D+06 0.1000000000D+01 0.1000000000D+01 9 0.4394484300D+06 0.1000000000D+01 0.1000000000D+01 10 0.2725033900D+06 0.1000000000D+01 0.1000000000D+01 11 0.1689802300D+06 0.1000000000D+01 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 4 0.2508123700D+04 0.1000000000D+01 0.1000000000D+01 5 0.1721992900D+04 0.1000000000D+01 0.1000000000D+01 6 0.1182262100D+04 0.1000000000D+01 0.1000000000D+01 7 0.8117012200D+03 0.1000000000D+01 0.1000000000D+01 8 0.5572866200D+03 0.1000000000D+01 0.1000000000D+01 9 0.3826141500D+03 0.1000000000D+01 0.1000000000D+01 10 0.2626899400D+03 0.1000000000D+01 0.1000000000D+01 11 0.1803540400D+03 0.1000000000D+01 0.1000000000D+01 12 0.1238249800D+03 0.1000000000D+01 0.1000000000D+01 13 0.8501404800D+02 0.1000000000D+01 0.1000000000D+01 14 0.5836777200D+02 0.1000000000D+01 0.1000000000D+01 15 0.4007333900D+02 0.1000000000D+01 0.1000000000D+01 16 0.2751300000D+02 0.1000000000D+01 0.1000000000D+01 17 0.1888949600D+02 0.1000000000D+01 0.1000000000D+01 18 0.1296888900D+02 0.1000000000D+01 0.1000000000D+01 19 0.8904000900D+01 0.1000000000D+01 0.1000000000D+01 20 0.6113186000D+01 0.1000000000D+01 0.1000000000D+01 21 0.4197106900D+01 0.1000000000D+01 0.1000000000D+01 22 0.2881591700D+01 0.1000000000D+01 0.1000000000D+01 23 0.1978403400D+01 0.1000000000D+01 0.1000000000D+01 24 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 0 0 NUMBER OF OPEN SHELL CONFG 0 MAX NUMBER OF SCF ITERATIONS 99 EXTRAPOLATION: HARTREE DAMPING FOR F-MATRICES DAMPING FACTOR FOR OLD F-MATRICES = 0.3000 THRESHOLD CONVRGNCE VCTR(LARG) 0.500D-06 VCTR(SMAL) 0.500D-08 TOTL ENRGY 0.100D-07 D(LL)-MTRX 0.500D-05 D(SL)-MTRX 0.500D-09 D(SS)-MTRX 0.500D-11 NORM OF VECTORS 0.100D-06 PRINT C-VECTORS: FINAL OCCUPIED VECTORS PRINT MATRICES: NO PRINT GUESS OF INITIAL C-VECTROS: DIAG OF H-MATRIX SAVE FILE NO OF SCF RESULTS 26 DATA FOR GUESS OF INITIAL VECTORS BASIS EXPNT PARAM COEFFICIENT SYM OPEN SHELL OCUP NO (COMPUTED) S+ 0.000000000000 P- 0.000000000000 P+ 0.000000000000 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 6 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -20698.30644562 eone -35338.16323029 etwo 14639.85678467 Rewinding file 20 etot -20855.28916068 eone -23692.37764233 etwo 2837.08848165 Rewinding file 20 etot -23391.78085269 eone -33593.25065335 etwo 10201.46980066 Rewinding file 20 etot -23592.33428421 eone -32096.98763362 etwo 8504.65334940 Rewinding file 20 etot -23601.49395546 eone -32250.82912519 etwo 8649.33516973 Rewinding file 20 etot -23601.95933131 eone -32172.91635478 etwo 8570.95702347 Rewinding file 20 etot -23601.99999154 eone -32186.18323014 etwo 8584.18323860 Rewinding file 20 etot -23602.00470003 eone -32181.10122779 etwo 8579.09652776 Rewinding file 20 etot -23602.00537776 eone -32181.70380862 etwo 8579.69843086 Rewinding file 20 etot -23602.00549148 eone -32181.34034166 etwo 8579.33485018 Rewinding file 20 etot -23602.00551218 eone -32181.33898988 etwo 8579.33347770 Rewinding file 20 etot -23602.00551612 eone -32181.30401649 etwo 8579.29850037 Rewinding file 20 etot -23602.00551689 eone -32181.29739660 etwo 8579.29187970 Rewinding file 20 etot -23602.00551705 eone -32181.29265160 etwo 8579.28713455 Rewinding file 20 etot -23602.00551708 eone -32181.29099964 etwo 8579.28548256 Rewinding file 20 etot -23602.00551708 eone -32181.29016883 etwo 8579.28465174 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 comment Radon, [Xe]6s(2)5d(10)4f(14)6p(6) finite nucleus Rn Blend20 48 terms add s 08 terms NUCLEAR CHARGE 86.00000 NUCLEAR RADIUS 0.13740024D-03 MASS NUMBER 222.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 6 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 0 0 ENERGIES TOTAL -0.23602005517085E+05 MASS -0.23587890862139D+05 KINETIC 0.51534540984134D+05 POTNTAL -0.51548655639080D+05 SCF ITERATION NO 16 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.110D-04 VCTR(SMAL) 0.535D-07 TOTL ENRGY 0.674D-08 D(LL)-MTRX 0.597D-04 D(SL)-MTRX 0.681D-06 D(SS)-MTRX 0.548D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.6411578D+03 -6.6880529D+02 -1.6683174D+02 -4.1313327D+01 -8.4090041D+00 -1.0714526D+00 ------------ ------------ ------------ ------------ ------------ ------------ 1 8.4601962D-10 -3.3142994D-10 1.4711682D-10 -6.6782398D-11 2.9999255D-11 1.1704177D-11 2 6.2539442D-10 -2.9879256D-10 2.1973679D-10 -1.5930836D-10 8.2677538D-11 3.1486586D-11 3 -3.3121273D-08 1.3453272D-08 -6.7473318D-09 3.5930197D-09 -1.7129848D-09 -6.6126083D-10 4 2.1655705D-07 -8.7335144D-08 4.2832476D-08 -2.2221517D-08 1.0500900D-08 4.0591003D-09 5 -9.7365324D-07 3.9176614D-07 -1.9077246D-07 9.8127372D-08 -4.6232946D-08 -1.7878410D-08 6 3.7068032D-06 -1.4899698D-06 7.2335410D-07 -3.7070306D-07 1.7443335D-07 6.7464017D-08 7 -1.2700928D-05 5.1024532D-06 -2.4736602D-06 1.2655251D-06 -5.9513265D-07 -2.3018813D-07 8 3.8251124D-05 -1.5361823D-05 7.4424735D-06 -3.8045628D-06 1.7886599D-06 6.9184312D-07 9 -8.8748060D-05 3.5632155D-05 -1.7258234D-05 8.8196013D-06 -4.1459593D-06 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5.8164741D-03 59 1.3456404D-06 4.7332310D-03 7.5243045D-05 60 -7.7447568D-06 9.0195924D-04 -4.5323933D-03 61 -1.2747738D-06 6.0654223D-05 -5.0522872D-03 62 -2.2628917D-06 4.1287374D-06 -3.0114345D-03 63 -2.2183895D-07 -2.6874346D-06 -1.0778693D-03 64 -6.2652032D-07 6.2464025D-07 -2.3944174D-04 65 -3.5122061D-08 -7.4792765D-07 -2.9468344D-05 66 -1.7349616D-07 2.6508528D-07 -3.6179656D-06 67 -3.7464625D-09 -2.0167153D-07 2.7582752D-07 68 -4.7520772D-08 7.5397021D-08 -2.4473130D-07 69 1.0365458D-09 -4.7879601D-08 1.3048737D-07 70 -1.4207257D-08 1.2131886D-08 -5.3098503D-08 71 2.2396071D-09 -5.1067836D-09 1.9557260D-08 72 -4.7666532D-09 -1.5487085D-09 -2.3288559D-09 3D+ 4D+ 5D+ -1.0775908D+02 -2.0438845D+01 -2.0166159D+00 ------------ ------------ ------------ 1 9.6776087D-07 5.2418462D-07 2.0667185D-07 2 -4.5467401D-07 -2.4748263D-07 -1.0705403D-07 3 3.8347503D-06 2.0811525D-06 8.4053044D-07 4 3.9414764D-06 2.1275519D-06 7.6648870D-07 5 1.7331812D-05 9.4149554D-06 3.7958307D-06 6 4.1777037D-05 2.2633363D-05 8.6010375D-06 7 1.1949707D-04 6.4944047D-05 2.5746640D-05 8 3.3220545D-04 1.8050273D-04 6.9721094D-05 9 9.1655947D-04 4.9935455D-04 1.9620858D-04 10 2.5441586D-03 1.3893555D-03 5.4051901D-04 11 6.8250552D-03 3.7437741D-03 1.4675083D-03 12 1.7655980D-02 9.7437946D-03 3.8076961D-03 13 4.2322458D-02 2.3582409D-02 9.2616435D-03 14 9.2687339D-02 5.2415558D-02 2.0603466D-02 15 1.7297391D-01 9.8390654D-02 3.8785685D-02 16 2.6261390D-01 1.4689201D-01 5.7631273D-02 17 2.9496138D-01 1.4536408D-01 5.5123658D-02 18 2.1010174D-01 7.0261503D-03 -1.0386544D-02 19 8.5889762D-02 -2.1726294D-01 -1.1294560D-01 20 1.7124135D-02 -3.7629169D-01 -1.9175140D-01 21 1.6810089D-03 -3.3085287D-01 -1.4990391D-01 22 1.8577199D-04 -1.5451011D-01 5.3901566D-02 23 3.1847149D-05 -3.7639800D-02 2.6980270D-01 24 -1.6473900D-05 -3.4562348D-03 3.6142848D-01 25 1.1653217D-05 -6.3146246D-04 2.8569547D-01 26 -8.4536484D-06 3.5739904D-04 1.4903014D-01 27 7.9072696D-06 -2.1430298D-04 5.0958662D-02 28 -5.2458048D-06 2.0826863D-04 1.1711590D-02 29 4.2517430D-06 -1.4020002D-04 1.7096166D-03 30 -3.0319277D-06 1.0939664D-04 5.1511821D-04 31 2.1886711D-06 -7.7963644D-05 -1.1335790D-04 32 -1.4975730D-06 5.3819591D-05 1.0719704D-04 33 9.5045926D-07 -3.4287513D-05 -6.9737318D-05 34 -5.2545628D-07 1.9007405D-05 3.9594959D-05 35 2.2376172D-07 -8.1088916D-06 -1.7175789D-05 36 -5.4114690D-08 1.9631927D-06 4.2060512D-06 37 1.2983311D-06 7.0308545D-07 2.8108221D-07 38 -2.4031524D-08 -1.7662526D-08 -3.3760398D-08 39 3.8643126D-06 2.0998994D-06 8.7871077D-07 40 5.5808116D-06 2.9997222D-06 1.0634393D-06 41 1.5342297D-05 8.3280195D-06 3.4121153D-06 42 3.5266826D-05 1.9044959D-05 7.1833312D-06 43 8.0462733D-05 4.3633843D-05 1.7357466D-05 44 1.8863320D-04 1.0219823D-04 3.9385601D-05 45 4.2221508D-04 2.2942868D-04 9.0172778D-05 46 9.5106547D-04 5.1795411D-04 2.0132318D-04 47 2.0437151D-03 1.1181717D-03 4.3815015D-04 48 4.2100014D-03 2.3176624D-03 9.0518494D-04 49 7.9822627D-03 4.4376239D-03 1.7420718D-03 50 1.3772209D-02 7.7719883D-03 3.0536930D-03 51 2.0162496D-02 1.1448400D-02 4.5114899D-03 52 2.3943165D-02 1.3373946D-02 5.2457981D-03 53 2.1003076D-02 1.0346375D-02 3.9240234D-03 54 1.1666658D-02 4.0883033D-04 -5.6544312D-04 55 3.7151236D-03 -9.3630111D-03 -4.8661661D-03 56 5.7687578D-04 -1.2639774D-02 -6.4390477D-03 57 4.3970134D-05 -8.6559154D-03 -3.9213642D-03 58 3.8405729D-06 -3.1470804D-03 1.0962642D-03 59 4.6560594D-07 -5.9691003D-04 4.2754232D-03 60 -1.7491523D-07 -4.2601045D-05 4.4589174D-03 61 9.1138215D-08 -6.1085734D-06 2.7436887D-03 62 -4.7902335D-08 2.7036570D-06 1.1141093D-03 63 3.4776172D-08 -1.2701960D-06 2.9652575D-04 64 -1.5507848D-08 9.6029296D-07 5.3056424D-05 65 8.9652748D-09 -5.0658997D-07 6.0228484D-06 66 -3.9652825D-09 3.0906366D-07 1.4174592D-06 67 1.5863823D-09 -1.7278499D-07 -2.4478506D-07 68 -3.7444631D-10 9.3747606D-08 1.8005178D-07 69 -1.2822611D-10 -4.7102192D-08 -9.1418279D-08 70 2.4274567D-10 2.0693020D-08 4.0547101D-08 71 -1.6990136D-10 -7.0476335D-09 -1.3762155D-08 72 5.7077383D-11 1.3775757D-09 2.6436292D-09 4F- -9.1940229D+00 ------------ 1 8.2121870D-06 2 -1.5536052D-05 3 3.8503905D-05 4 -2.9380570D-05 5 8.7586164D-05 6 2.3303896D-05 7 2.5965311D-04 8 4.1253636D-04 9 1.1918377D-03 10 2.5896059D-03 11 6.1650832D-03 12 1.3295369D-02 13 2.6871806D-02 14 4.9822111D-02 15 8.6287132D-02 16 1.3199963D-01 17 1.7439656D-01 18 2.0170845D-01 19 2.0373146D-01 20 1.7328096D-01 21 1.2184857D-01 22 6.9410966D-02 23 3.0707584D-02 24 9.8428909D-03 25 2.2652465D-03 26 3.6932921D-04 27 8.7894230D-05 28 -2.7158975D-06 29 1.4627789D-05 30 -9.5981270D-06 31 7.3815303D-06 32 -5.0909039D-06 33 3.1371350D-06 34 -1.6118772D-06 35 6.1042937D-07 36 -1.2636988D-07 37 2.3286343D-06 38 -2.6130711D-06 39 7.8970722D-06 40 -4.7399524D-07 41 1.8055612D-05 42 2.0737149D-05 43 6.0945025D-05 44 1.1427299D-04 45 2.4541511D-04 46 4.8166606D-04 47 9.4393482D-04 48 1.7276748D-03 49 2.9037013D-03 50 4.4939737D-03 51 6.4561422D-03 52 8.1974752D-03 53 8.9683641D-03 54 8.5908733D-03 55 7.1772327D-03 56 5.0511668D-03 57 2.9357950D-03 58 1.3835580D-03 59 5.0508039D-04 60 1.3414349D-04 61 2.4986525D-05 62 3.5597136D-06 63 4.2326768D-07 64 9.6021843D-08 65 -5.1265404D-08 66 3.1766722D-08 67 -3.6242531D-08 68 2.1083426D-08 69 -1.6185471D-08 70 7.1101940D-09 71 -2.9596766D-09 72 1.2252052D-10 4F+ -8.9283131D+00 ------------ 1 3.3636700D-06 2 -4.7388329D-06 3 1.6979730D-05 4 -1.9490951D-06 5 5.6188089D-05 6 7.5111512D-05 7 2.7034215D-04 8 5.9875633D-04 9 1.5380924D-03 10 3.5832376D-03 11 8.2714757D-03 12 1.7525719D-02 13 3.4214087D-02 14 6.1997059D-02 15 1.0236264D-01 16 1.4710123D-01 17 1.8424354D-01 18 2.0389044D-01 19 1.9489364D-01 20 1.5584788D-01 21 1.0308137D-01 22 5.5018803D-02 23 2.2556976D-02 24 6.6898578D-03 25 1.4471568D-03 26 2.4133851D-04 27 5.5535775D-05 28 2.1350948D-07 29 7.2631822D-06 30 -4.8640260D-06 31 3.6281585D-06 32 -2.5169895D-06 33 1.5418929D-06 34 -7.9069663D-07 35 2.9901326D-07 36 -6.2081378D-08 37 2.3592928D-06 38 -2.5248194D-06 39 8.4879564D-06 40 4.8447974D-07 41 2.1396142D-05 42 2.7738042D-05 43 7.7740087D-05 44 1.4909627D-04 45 3.1697103D-04 46 6.2114708D-04 47 1.1942736D-03 48 2.1100748D-03 49 3.4241276D-03 50 5.1572667D-03 51 7.0698092D-03 52 8.4300957D-03 53 8.7549790D-03 54 8.0325076D-03 55 6.3640182D-03 56 4.2178379D-03 57 2.3116913D-03 58 1.0225389D-03 59 3.4729596D-04 60 8.5407929D-05 61 1.5262414D-05 62 2.1437987D-06 63 3.7982083D-07 64 1.9351484D-08 65 2.2381379D-08 66 -9.7808219D-09 67 5.0206502D-09 68 -2.1496081D-09 69 5.7825356D-10 70 3.6946929D-11 71 -1.2977602D-10 72 4.9261690D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.310199271606D+05 0.109174164773D+03 0.150429564680D-01 0.315302296566D-03 0.848185814236D-05 0.278745279666D-06 2 0.465877917185D+04 0.272412804573D+02 0.624983567902D-01 0.469406087990D-02 0.403186882261D-03 0.390740658138D-04 3 0.108518591052D+04 0.997999089144D+01 0.162320490802D+00 0.303037344270D-01 0.622669009374D-02 0.139455074223D-02 4 0.284464775351D+03 0.424143005626D+01 0.356249601401D+00 0.143307091820D+00 0.626497022246D-01 0.294967730211D-01 5 0.635421665531D+02 0.178943755667D+01 0.775845361730D+00 0.672785538778D+00 0.633130348018D+00 0.642177754370D+00 6 0.968382148605D+01 0.676253160460D+00 0.192062078915D+01 0.416459907026D+01 0.100050110584D+02 0.265451839191D+02 P- 1 0.147157762306D+04 0.271497971234D+02 0.510969256344D-01 0.328667381278D-02 0.253950942314D-03 0.230283672251D-04 2 0.352656313885D+03 0.987607168601D+01 0.153247618549D+00 0.274783047248D-01 0.548210662432D-02 0.120380512290D-02 3 0.913914263190D+02 0.413010778223D+01 0.356435079142D+00 0.144595548973D+00 0.640870870032D-01 0.307552664084D-01 4 0.192605134019D+02 0.167666704864D+01 0.818047930886D+00 0.751937445577D+00 0.754607962122D+00 0.821976918113D+00 5 0.241773754266D+01 0.574975412733D+00 0.224158126184D+01 0.573116895760D+01 0.164431789003D+02 0.527632098285D+02 P+ 1 0.608518449040D+03 0.210718201934D+02 0.604836542769D-01 0.445758197496D-02 0.388232596390D-03 0.390806860506D-04 2 0.148491640581D+03 0.828586968375D+01 0.170188466113D+00 0.336747229491D-01 0.739341481363D-02 0.178182575427D-02 3 0.392960846970D+02 0.360298203104D+01 0.390055159514D+00 0.172868874464D+00 0.836741669802D-01 0.438444144587D-01 4 0.837312236021D+01 0.148848214346D+01 0.897287671985D+00 0.904585932131D+00 0.996671310130D+00 0.119371710472D+01 5 0.969683948285D+00 0.492727468862D+00 0.258233626273D+01 0.764876933230D+01 0.256133499611D+02 0.966302589925D+02 D- 1 0.838650861998D+02 0.816760232107D+01 0.147634455692D+00 0.255892419584D-01 0.510930354878D-02 0.115849374462D-02 2 0.210821744700D+02 0.340821977487D+01 0.391268483729D+00 0.176583740639D+00 0.883775947157D-01 0.485957508850D-01 3 0.367905399337D+01 0.124366614150D+01 0.105622163342D+01 0.127642815090D+01 0.172548820829D+01 0.260266160763D+01 D+ 1 0.754804471598D+02 0.782526541893D+01 0.152730815053D+00 0.272591657738D-01 0.558935425602D-02 0.129931126975D-02 2 0.189822090187D+02 0.328910631851D+01 0.401999498770D+00 0.186164459421D+00 0.955728874035D-01 0.538922694729D-01 3 0.328526482698D+01 0.119885192360D+01 0.109005054006D+01 0.135973148651D+01 0.189895875707D+01 0.296268351980D+01 F- 1 0.108316789482D+02 0.297583713501D+01 0.403306510537D+00 0.192252542961D+00 0.106923635781D+00 0.685996944535D-01 F+ 1 0.104777363389D+02 0.293089499486D+01 0.408940858070D+00 0.197529799115D+00 0.111284459512D+00 0.723180784181D-01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 ********************************************************************************************************************************