****************************************************************************************************************** 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 Blend23 term54 add spdf 10 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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 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0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -17101.63349355 eone -29712.74765526 etwo 12611.11416171 Rewinding file 20 etot -17385.67622871 eone -19773.12543048 etwo 2387.44920177 Rewinding file 20 etot -19467.60865465 eone -28179.49917062 etwo 8711.89051597 Rewinding file 20 etot -19635.03637432 eone -26708.77325418 etwo 7073.73687986 Rewinding file 20 etot -19647.35032193 eone -27060.25534329 etwo 7412.90502137 Rewinding file 20 etot -19648.59820710 eone -26867.43099239 etwo 7218.83278529 Rewinding file 20 etot -19648.80478968 eone -26944.56237988 etwo 7295.75759020 Rewinding file 20 etot -19648.84164723 eone -26911.88910004 etwo 7263.04745281 Rewinding file 20 etot -19648.84784890 eone -26924.28853579 etwo 7275.44068689 Rewinding file 20 etot -19648.84896498 eone -26919.13422772 etwo 7270.28526273 Rewinding file 20 etot -19648.84918336 eone -26921.02210915 etwo 7272.17292579 Rewinding file 20 etot -19648.84923191 eone -26920.21274815 etwo 7271.36351624 Rewinding file 20 etot -19648.84924415 eone -26920.49210764 etwo 7271.64286349 Rewinding file 20 etot -19648.84924755 eone -26920.36205012 etwo 7271.51280257 Rewinding file 20 etot -19648.84924858 eone -26920.40227085 etwo 7271.55302227 Rewinding file 20 etot -19648.84924889 eone -26920.38024600 etwo 7271.53099710 Rewinding file 20 etot -19648.84924899 eone -26920.38536446 etwo 7271.53611547 Rewinding file 20 etot -19648.84924903 eone -26920.38137384 etwo 7271.53212481 Rewinding file 20 etot -19648.84924904 eone -26920.38188631 etwo 7271.53263727 Rewinding file 20 etot -19648.84924904 eone -26920.38101322 etwo 7271.53176418 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 Blend23 term54 add spdf 10 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 -0.19648849249039E+05 MASS -0.19641138406636D+05 KINETIC 0.42284889094222D+05 POTNTAL -0.42292599936625D+05 SCF ITERATION NO 20 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.388D-03 VCTR(SMAL) 0.611D-06 TOTL ENRGY 0.315D-08 D(LL)-MTRX 0.724D-03 D(SL)-MTRX 0.369D-05 D(SS)-MTRX 0.707D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.0742222D+03 -5.5025027D+02 -1.3311287D+02 -3.0648198D+01 -5.1030251D+00 -3.2803147D-01 ------------ ------------ ------------ ------------ ------------ 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1.7699830D-01 29 1.9561009D-01 30 1.9111311D-01 31 1.6132433D-01 32 1.1601419D-01 33 7.0522427D-02 34 3.5707064D-02 35 1.4672265D-02 36 4.8017708D-03 37 1.2921668D-03 38 3.4439339D-04 39 9.6193825D-05 40 2.7981519D-05 41 3.7669327D-06 42 1.7572116D-06 43 -6.1627187D-07 44 3.5212851D-07 45 -1.3458630D-07 46 2.8184087D-08 47 9.7579965D-10 48 -1.4569543D-09 49 3.7855532D-09 50 -2.4236577D-09 51 8.3996866D-09 52 8.3845053D-10 53 2.1877610D-08 54 2.1824919D-08 55 7.6081894D-08 56 1.2669061D-07 57 3.1840495D-07 58 6.3486177D-07 59 1.4534032D-06 60 3.0883502D-06 61 6.8676478D-06 62 1.4864970D-05 63 3.2414005D-05 64 6.8921927D-05 65 1.4344202D-04 66 2.8935909D-04 67 5.7106750D-04 68 1.0812727D-03 69 1.8951840D-03 70 3.0270655D-03 71 4.5069276D-03 72 6.1411119D-03 73 7.3017146D-03 74 7.5364926D-03 75 6.8921663D-03 76 5.5701932D-03 77 3.8886252D-03 78 2.3123356D-03 79 1.1621161D-03 80 4.8638358D-04 81 1.6515101D-04 82 4.4621240D-05 83 9.8906873D-06 84 2.1575577D-06 85 4.9059622D-07 86 1.1055392D-07 87 1.1181734D-08 88 2.8833045D-10 89 -2.6416624D-10 90 -2.1067538D-09 91 9.6626938D-10 92 -8.2242127D-10 4F+ -4.3117059D+00 ------------ 1 1.8095550D-10 2 -2.8646179D-10 3 8.9119528D-10 4 -3.5392995D-10 5 2.6010832D-09 6 2.3282641D-09 7 1.0939064D-08 8 2.2551216D-08 9 6.5134769D-08 10 1.6263983D-07 11 4.3665116D-07 12 1.1394056D-06 13 3.0259706D-06 14 7.9815517D-06 15 2.1121215D-05 16 5.5531894D-05 17 1.4442282D-04 18 3.6705631D-04 19 9.0574431D-04 20 2.1756087D-03 21 5.0794622D-03 22 1.1211164D-02 23 2.2675167D-02 24 4.2287728D-02 25 7.3429991D-02 26 1.1411697D-01 27 1.5416413D-01 28 1.8342080D-01 29 1.9482348D-01 30 1.8183769D-01 31 1.4605696D-01 32 1.0015845D-01 33 5.8214289D-02 34 2.8215307D-02 35 1.1120861D-02 36 3.5340463D-03 37 9.6640701D-04 38 2.7765991D-04 39 8.3839623D-05 40 2.4618854D-05 41 3.9473854D-06 42 1.2874317D-06 43 -3.3658475D-07 44 1.9974325D-07 45 -7.4321619D-08 46 1.5183608D-08 47 3.2272536D-10 48 -3.7018263D-10 49 1.2460814D-09 50 -6.2896407D-11 51 3.3636886D-09 52 3.9004175D-09 53 1.3121815D-08 54 2.5818249D-08 55 6.4221469D-08 56 1.4207066D-07 57 3.3154628D-07 58 7.4931605D-07 59 1.7113754D-06 60 3.8599678D-06 61 8.6910226D-06 62 1.9353328D-05 63 4.2460310D-05 64 9.0704424D-05 65 1.8756096D-04 66 3.7667788D-04 67 7.3399102D-04 68 1.3495669D-03 69 2.2699198D-03 70 3.5168326D-03 71 5.0705331D-03 72 6.5386858D-03 73 7.3252714D-03 74 7.2251015D-03 75 6.3609655D-03 76 4.9204360D-03 77 3.2752074D-03 78 1.8611219D-03 79 8.9633940D-04 80 3.5997833D-04 81 1.1756347D-04 82 3.0956320D-05 83 7.0139444D-06 84 1.6698791D-06 85 4.1768603D-07 86 1.0170330D-07 87 1.3463397D-08 88 3.6767067D-09 89 -8.0725713D-10 90 3.9757873D-10 91 -1.2342562D-10 92 2.1091269D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.237055653389D+05 0.974970214357D+02 0.165906520938D-01 0.380888065000D-03 0.111798571584D-04 0.399930329581D-06 2 0.338267635802D+04 0.240260389231D+02 0.692178070634D-01 0.573528148205D-02 0.542688638167D-03 0.578897471565D-04 3 0.775440357822D+03 0.882980692351D+01 0.179789471631D+00 0.371240509029D-01 0.843612140576D-02 0.208986488587D-02 4 0.196256917420D+03 0.372017289526D+01 0.399040273928D+00 0.179768066229D+00 0.881272069498D-01 0.466103480185D-01 5 0.382226001509D+02 0.148774161893D+01 0.915178484680D+00 0.939615820055D+00 0.105478008831D+01 0.128809912884D+01 6 0.334775426019D+01 0.450639376805D+00 0.284335384968D+01 0.935257844155D+01 0.350718403367D+02 0.149047881808D+03 P- 1 0.106372249218D+04 0.239385315990D+02 0.570000930549D-01 0.406444331700D-02 0.347080554351D-03 0.346377638494D-04 2 0.249302875968D+03 0.872811148982D+01 0.170403498785D+00 0.339093856138D-01 0.750631840110D-02 0.182904048288D-02 3 0.621744582474D+02 0.360825510261D+01 0.401558977047D+00 0.183497480573D+00 0.917715210904D-01 0.498110793228D-01 4 0.110769076853D+02 0.136420155607D+01 0.987133587041D+00 0.110187441966D+01 0.135851941396D+01 0.184423157157D+01 P+ 1 0.514848564168D+03 0.194011090889D+02 0.656319051617D-01 0.524645533904D-02 0.495541530112D-03 0.540978430991D-04 2 0.122815323468D+03 0.755016852485D+01 0.186114904026D+00 0.402445089897D-01 0.965955945443D-02 0.254678171181D-02 3 0.311569429906D+02 0.321899453915D+01 0.433976594579D+00 0.214062176920D+00 0.115555800055D+00 0.677115941123D-01 4 0.551945558137D+01 0.122332909510D+01 0.107915343439D+01 0.131849729745D+01 0.178421637110D+01 0.266768553118D+01 D- 1 0.692458889460D+02 0.742922998748D+01 0.162249824285D+00 0.309157002764D-01 0.679009713357D-02 0.169497223012D-02 2 0.164777269616D+02 0.301389553931D+01 0.441576360774D+00 0.225318544096D+00 0.128017530067D+00 0.803184121774D-01 3 0.199983220733D+01 0.920111901964D+00 0.143118032390D+01 0.241923904042D+01 0.477003764304D+01 0.109591982769D+02 D+ 1 0.632935628228D+02 0.716217416217D+01 0.167044092319D+00 0.326417609918D-01 0.733566666536D-02 0.187110505598D-02 2 0.150434183848D+02 0.292076545970D+01 0.452480803284D+00 0.236356684757D+00 0.137451285239D+00 0.882610561203D-01 3 0.175908004837D+01 0.877101584303D+00 0.149875168135D+01 0.266447720024D+01 0.555406644551D+01 0.135545481882D+02 F- 1 0.810645063979D+01 0.255710842300D+01 0.476724236622D+00 0.273303784656D+00 0.186237321453D+00 0.149300946510D+00 F+ 1 0.786546715965D+01 0.252127192044D+01 0.483153357181D+00 0.280689294007D+00 0.193868796254D+00 0.157613839041D+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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 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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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -17671.23134605 eone -30604.82068348 etwo 12933.58933743 Rewinding file 20 etot -18038.16028011 eone -20579.04048216 etwo 2540.88020205 Rewinding file 20 etot -20091.45630481 eone -29029.53028114 etwo 8938.07397633 Rewinding file 20 etot -20261.97740400 eone -27557.26700914 etwo 7295.28960513 Rewinding file 20 etot -20273.51524078 eone -27885.00789317 etwo 7611.49265239 Rewinding file 20 etot -20274.60338953 eone -27709.42799215 etwo 7434.82460262 Rewinding file 20 etot -20274.76711385 eone -27774.87153841 etwo 7500.10442455 Rewinding file 20 etot -20274.79291553 eone -27747.81628705 etwo 7473.02337153 Rewinding file 20 etot -20274.79677785 eone -27757.55860707 etwo 7482.76182921 Rewinding file 20 etot -20274.79738564 eone -27753.76707560 etwo 7478.96968996 Rewinding file 20 etot -20274.79748988 eone -27755.11532299 etwo 7480.31783310 Rewinding file 20 etot -20274.79751032 eone -27754.59004615 etwo 7479.79253583 Rewinding file 20 etot -20274.79751490 eone -27754.77227544 etwo 7479.97476054 Rewinding file 20 etot -20274.79751605 eone -27754.69861472 etwo 7479.90109867 Rewinding file 20 etot -20274.79751636 eone -27754.72260343 etwo 7479.92508707 Rewinding file 20 etot -20274.79751645 eone -27754.71197980 etwo 7479.91446336 Rewinding file 20 etot -20274.79751647 eone -27754.71491872 etwo 7479.91740225 Rewinding file 20 etot -20274.79751648 eone -27754.71339081 etwo 7479.91587433 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 -0.20274797516478E+05 MASS -0.20266270752790D+05 KINETIC 0.43730562445028D+05 POTNTAL -0.43739089208716D+05 SCF ITERATION NO 18 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.104D-03 VCTR(SMAL) 0.427D-06 TOTL ENRGY 0.701D-08 D(LL)-MTRX 0.125D-03 D(SL)-MTRX 0.464D-05 D(SS)-MTRX 0.569D-07 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 3.4094358D-08 -1.3354391D-08 6.4138943D-09 -3.2249286D-09 -1.4302131D-09 -4.5358059D-10 2 -2.0543685D-07 8.0466733D-08 -3.8646725D-08 1.9431839D-08 8.6177650D-09 2.7329739D-09 3 6.7178531D-07 -2.6312573D-07 1.2637404D-07 -6.3542125D-08 -2.8180109D-08 -8.9365754D-09 4 -1.6178714D-06 6.3367832D-07 -3.0434123D-07 1.5302653D-07 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-2.1311852D-08 7 9.4119989D-08 8 4.3260724D-08 9 2.4235915D-07 10 3.4036319D-07 11 8.9418572D-07 12 1.7471044D-06 13 4.1019632D-06 14 9.1121120D-06 15 2.1689621D-05 16 5.1564067D-05 17 1.2583335D-04 18 3.0506105D-04 19 7.3396908D-04 20 1.7346772D-03 21 4.0454905D-03 22 9.0839830D-03 23 1.8909441D-02 24 3.6050998D-02 25 6.4287508D-02 26 1.0449246D-01 27 1.4779599D-01 28 1.8183774D-01 29 1.9830549D-01 30 1.8992860D-01 31 1.5577792D-01 32 1.0801667D-01 33 6.2704585D-02 34 2.9854611D-02 35 1.1265179D-02 36 3.3088146D-03 37 7.9628548D-04 38 1.9795483D-04 39 4.6368321D-05 40 1.3100614D-05 41 -5.3878277D-08 42 1.5000389D-06 43 -7.5557233D-07 44 4.1017021D-07 45 -1.5231475D-07 46 3.0251863D-08 47 1.0810955D-09 48 -1.5772682D-09 49 4.0968373D-09 50 -2.4468794D-09 51 8.9489223D-09 52 1.5649198D-09 53 2.3493486D-08 54 2.5463395D-08 55 8.3047549D-08 56 1.4268727D-07 57 3.5074893D-07 58 7.0689688D-07 59 1.6053232D-06 60 3.4216916D-06 61 7.5833643D-06 62 1.6417014D-05 63 3.5709224D-05 64 7.5791000D-05 65 1.5729465D-04 66 3.1678663D-04 67 6.2390133D-04 68 1.1758967D-03 69 2.0457651D-03 70 3.2483659D-03 71 4.8117413D-03 72 6.4863837D-03 73 7.6012440D-03 74 7.7426618D-03 75 6.9871748D-03 76 5.5356500D-03 77 3.7548661D-03 78 2.1528472D-03 79 1.0332044D-03 80 4.0659302D-04 81 1.2674556D-04 82 3.0707881D-05 83 6.0701655D-06 84 1.2250181D-06 85 2.2827585D-07 86 4.5881932D-08 87 -2.5731443D-09 88 -4.2046376D-10 89 -6.2633551D-10 90 -1.9589369D-09 91 9.2308320D-10 92 -8.1102357D-10 4F+ -5.0147895D+00 ------------ 1 1.9791983D-10 2 -2.9783019D-10 3 9.2829026D-10 4 -2.4699116D-10 5 2.6095823D-09 6 3.0885881D-09 7 1.1319925D-08 8 2.6354566D-08 9 7.0137081D-08 10 1.8338177D-07 11 4.7836025D-07 12 1.2675280D-06 13 3.3321370D-06 14 8.8296727D-06 15 2.3273224D-05 16 6.1226660D-05 17 1.5878226D-04 18 4.0285277D-04 19 9.9152268D-04 20 2.3784945D-03 21 5.5364732D-03 22 1.2148972D-02 23 2.4402454D-02 24 4.5298043D-02 25 7.8087508D-02 26 1.1981583D-01 27 1.5965620D-01 28 1.8769991D-01 29 1.9644079D-01 30 1.7916175D-01 31 1.3949992D-01 32 9.2053573D-02 33 5.0945229D-02 34 2.3106031D-02 35 8.3195334D-03 36 2.3685849D-03 37 5.8653565D-04 38 1.5507404D-04 39 3.9611689D-05 40 9.8354640D-06 41 7.2495091D-07 42 6.8674733D-07 43 -2.7640633D-07 44 1.4816569D-07 45 -5.0191563D-08 46 9.5076352D-09 47 3.3694822D-10 48 -3.1482596D-10 49 1.1344778D-09 50 4.0427733D-10 51 2.9456861D-09 52 5.4678842D-09 53 1.2906439D-08 54 3.0704782D-08 55 6.8164893D-08 56 1.6062129D-07 57 3.6153888D-07 58 8.3314035D-07 59 1.8810032D-06 60 4.2667958D-06 61 9.5681034D-06 62 2.1327128D-05 63 4.6661882D-05 64 9.9522008D-05 65 2.0528355D-04 66 4.1177098D-04 67 8.0001348D-04 68 1.4624294D-03 69 2.4427748D-03 70 3.7672457D-03 71 5.3923674D-03 72 6.8654072D-03 73 7.5863305D-03 74 7.3937597D-03 75 6.4138979D-03 76 4.8481265D-03 77 3.1282281D-03 78 1.7105467D-03 79 7.8442816D-04 80 2.9479742D-04 81 8.7950692D-05 82 2.0747808D-05 83 4.2569302D-06 84 9.3267379D-07 85 1.9731242D-07 86 4.0661580D-08 87 2.4413089D-09 88 1.9737379D-09 89 -6.6637256D-10 90 2.9778426D-10 91 -8.4987961D-11 92 1.3722908D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.247826461213D+05 0.993506100955D+02 0.163196553517D-01 0.368942752799D-03 0.106701918268D-04 0.376233593413D-06 2 0.356564648820D+04 0.245324306828D+02 0.680376663343D-01 0.554474455188D-02 0.516138864461D-03 0.541702364317D-04 3 0.819684062638D+03 0.901273578129D+01 0.176700798162D+00 0.358675168536D-01 0.801241278301D-02 0.195117810010D-02 4 0.208721280991D+03 0.380338854320D+01 0.391402079169D+00 0.172953656374D+00 0.831446387785D-01 0.431096043122D-01 5 0.416574537848D+02 0.153569772637D+01 0.889290244504D+00 0.886483168446D+00 0.964720544110D+00 0.113992174978D+01 6 0.431161001394D+01 0.497174293934D+00 0.257913665375D+01 0.762906388009D+01 0.254940975695D+02 0.958394044737D+02 P- 1 0.112163483616D+04 0.244437325495D+02 0.559644550128D-01 0.392187151490D-02 0.329292241451D-03 0.323318842930D-04 2 0.263876864945D+03 0.891058304831D+01 0.167366727987D+00 0.327214170915D-01 0.711657326349D-02 0.170367532580D-02 3 0.662476605511D+02 0.369153031376D+01 0.393476129869D+00 0.176183625017D+00 0.863115332289D-01 0.458698159922D-01 4 0.121650125753D+02 0.141384258992D+01 0.955045985122D+00 0.102987672455D+01 0.122356966144D+01 0.159555251215D+01 5 0.729217939931D+00 0.361049721318D+00 0.351667249979D+01 0.144734641491D+02 0.687037693312D+02 0.372685006136D+03 P+ 1 0.529777568994D+03 0.196774269253D+02 0.647192004268D-01 0.510185999888D-02 0.475219576151D-03 0.511612153645D-04 2 0.126868331055D+03 0.767145449808D+01 0.183277667138D+00 0.390311444791D-01 0.922592389968D-02 0.239518691454D-02 3 0.324202868523D+02 0.328186407414D+01 0.426081175968D+00 0.206327996223D+00 0.109305239226D+00 0.628254027545D-01 4 0.593868066128D+01 0.126626045473D+01 0.104421971652D+01 0.123220202874D+01 0.160554136253D+01 0.230268499061D+01 5 0.336253160887D+00 0.313048037190D+00 0.401235299924D+01 0.188236145811D+02 0.101743335766D+03 0.627285290248D+03 D- 1 0.715583421813D+02 0.755112752947D+01 0.159636112574D+00 0.299256898238D-01 0.646561136497D-02 0.158745010143D-02 2 0.171944069642D+02 0.307878606713D+01 0.432393791494D+00 0.215965452982D+00 0.120015700229D+00 0.735790260006D-01 3 0.226790383971D+01 0.979863808028D+00 0.133877282737D+01 0.209390218560D+01 0.376820875705D+01 0.779272656674D+01 D+ 1 0.652452273245D+02 0.727243442367D+01 0.164480570566D+00 0.316417382509D-01 0.699921583004D-02 0.175689823562D-02 2 0.156631915581D+02 0.298167536398D+01 0.443257402415D+00 0.226723509628D+00 0.129004048735D+00 0.809700981809D-01 3 0.200871097939D+01 0.938039842005D+00 0.139401441984D+01 0.227560739733D+01 0.428770906864D+01 0.931208359736D+01 F- 1 0.853910134108D+01 0.262806354272D+01 0.462356151243D+00 0.256141614395D+00 0.167993444680D+00 0.129065748498D+00 F+ 1 0.828170202302D+01 0.259086847286D+01 0.468602128704D+00 0.263046482083D+00 0.174830100485D+00 0.136166528974D+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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 0.1000000000D+01 28 0.9665338600D+05 0.1000000000D+01 0.1000000000D+01 29 0.6092241100D+05 0.1000000000D+01 0.1000000000D+01 30 0.3840051800D+05 0.1000000000D+01 0.1000000000D+01 31 0.2420455500D+05 0.1000000000D+01 0.1000000000D+01 32 0.1525657700D+05 0.1000000000D+01 0.1000000000D+01 33 0.9616501600D+04 0.1000000000D+01 0.1000000000D+01 34 0.6061458200D+04 0.1000000000D+01 0.1000000000D+01 35 0.3820648800D+04 0.1000000000D+01 0.1000000000D+01 36 0.2408225400D+04 0.1000000000D+01 0.1000000000D+01 37 0.1517948800D+04 0.1000000000D+01 0.1000000000D+01 38 0.9567911400D+03 0.1000000000D+01 0.1000000000D+01 39 0.6030830900D+03 0.1000000000D+01 0.1000000000D+01 40 0.3801343900D+03 0.1000000000D+01 0.1000000000D+01 41 0.2396057100D+03 0.1000000000D+01 0.1000000000D+01 42 0.1510279000D+03 0.1000000000D+01 0.1000000000D+01 43 0.9519566600D+02 0.1000000000D+01 0.1000000000D+01 44 0.6000358300D+02 0.1000000000D+01 0.1000000000D+01 45 0.3782136400D+02 0.1000000000D+01 0.1000000000D+01 46 0.2383950300D+02 0.1000000000D+01 0.1000000000D+01 47 0.1502647800D+02 0.1000000000D+01 0.1000000000D+01 48 0.9471466200D+01 0.1000000000D+01 0.1000000000D+01 49 0.5970039700D+01 0.1000000000D+01 0.1000000000D+01 50 0.3763026100D+01 0.1000000000D+01 0.1000000000D+01 51 0.2371904700D+01 0.1000000000D+01 0.1000000000D+01 52 0.1495055200D+01 0.1000000000D+01 0.1000000000D+01 53 0.9423608800D+00 0.1000000000D+01 0.1000000000D+01 54 0.5939874300D+00 0.1000000000D+01 0.1000000000D+01 55 0.3744012300D+00 0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 0.1632886600D+10 0.1000000000D+01 0.1000000000D+01 8 0.1020903400D+10 0.1000000000D+01 0.1000000000D+01 9 0.6382830200D+09 0.1000000000D+01 0.1000000000D+01 10 0.3990634200D+09 0.1000000000D+01 0.1000000000D+01 11 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1559908700D+09 0.1000000000D+01 0.1000000000D+01 13 0.9752765600D+08 0.1000000000D+01 0.1000000000D+01 14 0.6097564500D+08 0.1000000000D+01 0.1000000000D+01 15 0.3812282000D+08 0.1000000000D+01 0.1000000000D+01 16 0.2383491700D+08 0.1000000000D+01 0.1000000000D+01 17 0.1490192100D+08 0.1000000000D+01 0.1000000000D+01 18 0.9316888000D+07 0.1000000000D+01 0.1000000000D+01 19 0.5825047800D+07 0.1000000000D+01 0.1000000000D+01 20 0.3641900800D+07 0.1000000000D+01 0.1000000000D+01 21 0.2276967000D+07 0.1000000000D+01 0.1000000000D+01 22 0.1423591400D+07 0.1000000000D+01 0.1000000000D+01 23 0.8900491000D+06 0.1000000000D+01 0.1000000000D+01 24 0.5564710600D+06 0.1000000000D+01 0.1000000000D+01 25 0.3479134400D+06 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 36 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 37 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 38 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 39 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -18252.52759451 eone -31514.72713579 etwo 13262.19954128 Rewinding file 20 etot -18586.05274890 eone -21187.46579715 etwo 2601.41304825 Rewinding file 20 etot -20868.97487800 eone -28843.25808832 etwo 7974.28321032 Rewinding file 20 etot -20902.03114424 eone -28753.92125282 etwo 7851.89010858 Rewinding file 20 etot -20911.23705453 eone -28672.45133542 etwo 7761.21428089 Rewinding file 20 etot -20913.23314807 eone -28629.82584994 etwo 7716.59270187 Rewinding file 20 etot -20913.57733458 eone -28614.40225694 etwo 7700.82492235 Rewinding file 20 etot -20913.63725399 eone -28609.32121560 etwo 7695.68396161 Rewinding file 20 etot -20913.64971267 eone -28607.43287798 etwo 7693.78316531 Rewinding file 20 etot -20913.65282191 eone -28606.65096510 etwo 7692.99814319 Rewinding file 20 etot -20913.65372331 eone -28606.30616802 etwo 7692.65244471 Rewinding file 20 etot -20913.65401774 eone -28606.14586198 etwo 7692.49184424 Rewinding file 20 etot -20913.65412295 eone -28606.06756009 etwo 7692.41343714 Rewinding file 20 etot -20913.65416300 eone -28606.02739879 etwo 7692.37323579 Rewinding file 20 etot -20913.65417891 eone -28606.00602310 etwo 7692.35184419 Rewinding file 20 etot -20913.65418540 eone -28605.99420955 etwo 7692.34002415 Rewinding file 20 etot -20913.65418801 eone -28605.98980739 etwo 7692.33561938 Rewinding file 20 etot -20913.65418922 eone -28605.98289613 etwo 7692.32870691 Rewinding file 20 etot -20913.65418970 eone -28605.98145030 etwo 7692.32726059 Rewinding file 20 etot -20913.65418991 eone -28605.97989790 etwo 7692.32570799 Rewinding file 20 etot -20913.65418999 eone -28605.97927275 etwo 7692.32508276 Rewinding file 20 etot -20913.65419003 eone -28605.97871910 etwo 7692.32452907 Rewinding file 20 etot -20913.65419005 eone -28605.97837728 etwo 7692.32418724 Rewinding file 20 etot -20913.65419005 eone -28605.97825184 etwo 7692.32406178 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 -0.20913654190054E+05 MASS -0.20904227812839D+05 KINETIC 0.45213251651164D+05 POTNTAL -0.45222678028379D+05 SCF ITERATION NO 24 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.750D-03 VCTR(SMAL) 0.105D-05 TOTL ENRGY 0.650D-08 D(LL)-MTRX 0.150D-03 D(SL)-MTRX 0.131D-05 D(SS)-MTRX 0.116D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.2558671D+03 -5.8788123D+02 -1.4375342D+02 -3.3985668D+01 -6.1449740D+00 -5.6650864D-01 ------------ ------------ ------------ ------------ ------------ ------------ 1 3.3303925D-08 -1.3106980D-08 6.3047996D-09 -3.1798283D-09 -1.4278193D-09 4.8052655D-10 2 -2.0047053D-07 7.8896066D-08 -3.7950990D-08 1.9140628D-08 8.5946557D-09 -2.8925155D-09 3 6.5441368D-07 -2.5754482D-07 1.2388511D-07 -6.2481655D-08 -2.8056118D-08 9.4423009D-09 4 -1.5713234D-06 6.1838415D-07 -2.9745546D-07 1.5002199D-07 6.7364762D-08 -2.2671798D-08 5 3.1335661D-06 -1.2331559D-06 5.9316587D-07 -2.9916234D-07 -1.3433464D-07 4.5211011D-08 6 -5.4599813D-06 2.1485471D-06 -1.0334542D-06 5.2121340D-07 2.3404618D-07 -7.8770108D-08 7 8.2725773D-06 -3.2549299D-06 1.5655207D-06 -7.8952377D-07 -3.5453688D-07 1.1932399D-07 8 -9.7364021D-06 3.8295956D-06 -1.8415163D-06 9.2858191D-07 4.1701209D-07 -1.4035680D-07 9 3.4401026D-06 -1.3482288D-06 6.4660916D-07 -3.2547193D-07 -1.4629883D-07 4.9265906D-08 10 2.5029530D-05 -9.8623264D-06 4.7492345D-06 -2.3971461D-06 -1.0759733D-06 3.6204685D-07 11 -8.3598021D-05 3.2916848D-05 -1.5844566D-05 7.9952797D-06 3.5892125D-06 -1.2078003D-06 12 1.1365901D-04 -4.4739966D-05 2.1534789D-05 -1.0866559D-05 -4.8781366D-06 1.6415278D-06 13 -5.0621636D-05 1.9928481D-05 -9.5973636D-06 4.8448897D-06 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-1.1189051D-04 3.7648119D-05 25 3.4217053D-03 -1.3939590D-03 6.7400949D-04 -3.4029007D-04 -1.5289164D-04 5.1468003D-05 26 5.0849372D-03 -2.0831192D-03 1.0097727D-03 -5.1057414D-04 -2.2922516D-04 7.7127699D-05 27 7.1996198D-03 -2.9755861D-03 1.4419826D-03 -7.2838261D-04 -3.2732018D-04 1.1019155D-04 28 1.0686886D-02 -4.4528354D-03 2.1646024D-03 -1.0953111D-03 -4.9180371D-04 1.6547832D-04 29 1.5576853D-02 -6.5626084D-03 3.1899355D-03 -1.6124313D-03 -7.2476315D-04 2.4400490D-04 30 2.3237548D-02 -9.9066237D-03 4.8344870D-03 -2.4487529D-03 -1.0997100D-03 3.7002740D-04 31 3.4342665D-02 -1.4874151D-02 7.2629495D-03 -3.6751439D-03 -1.6524658D-03 5.5637830D-04 32 5.0943847D-02 -2.2499427D-02 1.1047835D-02 -5.6047673D-03 -2.5178529D-03 8.4723392D-04 33 7.4178612D-02 -3.3672821D-02 1.6576674D-02 -8.4043455D-03 -3.7810144D-03 1.2732185D-03 34 1.0533865D-01 -4.9667629D-02 2.4681520D-02 -1.2559784D-02 -5.6459783D-03 1.8999930D-03 35 1.4174636D-01 -7.0627331D-02 3.5364532D-02 -1.8003326D-02 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-1.3086202D-08 3 2.9372143D-08 4 -2.9426826D-08 5 5.6792028D-08 6 -2.3205471D-08 7 1.0349417D-07 8 4.8925161D-08 9 2.6631613D-07 10 3.7893597D-07 11 9.8394015D-07 12 1.9360046D-06 13 4.5181805D-06 14 1.0067267D-05 15 2.3886143D-05 16 5.6815161D-05 17 1.3827879D-04 18 3.3469296D-04 19 8.0300624D-04 20 1.8952134D-03 21 4.4099749D-03 22 9.8548134D-03 23 2.0362117D-02 24 3.8607890D-02 25 6.8476549D-02 26 1.1005988D-01 27 1.5345545D-01 28 1.8640377D-01 29 2.0050254D-01 30 1.8798623D-01 31 1.4966507D-01 32 1.0000119D-01 33 5.5331538D-02 34 2.4638728D-02 35 8.4628449D-03 36 2.2189931D-03 37 4.8148681D-04 38 1.1428485D-04 39 2.1862291D-05 40 7.3382801D-06 41 -1.2215134D-06 42 1.4259607D-06 43 -7.8933301D-07 44 4.0467246D-07 45 -1.4966767D-07 46 3.0235377D-08 47 1.1883004D-09 48 -1.6706727D-09 49 4.3390938D-09 50 -2.2818869D-09 51 9.2382433D-09 52 2.8201028D-09 53 2.4613640D-08 54 3.0293585D-08 55 8.9500182D-08 56 1.6154727D-07 57 3.8401356D-07 58 7.8743706D-07 59 1.7669499D-06 60 3.7863580D-06 61 8.3522661D-06 62 1.8098075D-05 63 3.9248716D-05 64 8.3173055D-05 65 1.7211234D-04 66 3.4612743D-04 67 6.8014740D-04 68 1.2757855D-03 69 2.2031206D-03 70 3.4789177D-03 71 5.1254063D-03 72 6.8321626D-03 73 7.8924891D-03 74 7.9371925D-03 75 7.0646217D-03 76 5.4790091D-03 77 3.6074445D-03 78 1.9929988D-03 79 9.1162572D-04 80 3.3548070D-04 81 9.5156747D-05 82 2.0551662D-05 83 3.6448965D-06 84 6.9236774D-07 85 9.9280109D-08 86 2.0930011D-08 87 -6.7931478D-09 88 -5.7244818D-10 89 -7.3800357D-10 90 -1.9370471D-09 91 9.1420142D-10 92 -8.0327797D-10 4F+ -5.7414252D+00 ------------ 1 2.1632487D-10 2 -3.0968310D-10 3 9.6782109D-10 4 -1.2984801D-10 5 2.6208900D-09 6 3.9078627D-09 7 1.1754846D-08 8 3.0443324D-08 9 7.5645103D-08 10 2.0572580D-07 11 5.2376221D-07 12 1.4057340D-06 13 3.6636648D-06 14 9.7443558D-06 15 2.5595516D-05 16 6.7353988D-05 17 1.7420255D-04 18 4.4116842D-04 19 1.0832036D-03 20 2.5948820D-03 21 6.0210337D-03 22 1.3133486D-02 23 2.6204769D-02 24 4.8422932D-02 25 8.2827830D-02 26 1.2545404D-01 27 1.6495715D-01 28 1.9166401D-01 29 1.9744272D-01 30 1.7572920D-01 31 1.3254741D-01 32 8.4102777D-02 33 4.4196714D-02 34 1.8632230D-02 35 6.0749646D-03 36 1.5442212D-03 37 3.5105244D-04 38 8.5575125D-05 39 1.9367314D-05 40 3.8454875D-06 41 3.9800293D-07 42 1.4729168D-07 43 -5.7449071D-08 44 5.5619307D-08 45 -3.0663223D-08 46 7.7526586D-09 47 3.5369154D-10 48 -2.6129139D-10 49 1.0307599D-09 50 8.7677093D-10 51 2.5480028D-09 52 7.0843740D-09 53 1.2783970D-08 54 3.5846356D-08 55 7.2615385D-08 56 1.8043899D-07 57 3.9423137D-07 58 9.2328714D-07 59 2.0645012D-06 60 4.7049897D-06 61 1.0513825D-05 62 2.3449519D-05 63 5.1171758D-05 64 1.0895709D-04 65 2.2422234D-04 66 4.4919846D-04 67 8.7001522D-04 68 1.5809065D-03 69 2.6231364D-03 70 4.0272156D-03 71 5.7199510D-03 72 7.1886599D-03 73 7.8383119D-03 74 7.5500268D-03 75 6.4467518D-03 76 4.7553431D-03 77 2.9723761D-03 78 1.5628309D-03 79 6.8052967D-04 80 2.3772265D-04 81 6.4223074D-05 82 1.3526899D-05 83 2.5478639D-06 84 5.1469506D-07 85 9.6464231D-08 86 1.5904122D-08 87 1.3465799D-09 88 4.2478490D-10 89 -1.3757430D-10 90 1.0806687D-10 91 -4.8551046D-11 92 1.0016690D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.259123210902D+05 0.101239277190D+03 0.160541552084D-01 0.357429820552D-03 0.101865304447D-04 0.354079694611D-06 2 0.375945925676D+04 0.250499428518D+02 0.668829270900D-01 0.536147265280D-02 0.491024616661D-03 0.507094310175D-04 3 0.866617757419D+03 0.919898347067D+01 0.173687027932D+00 0.346624236735D-01 0.761296985352D-02 0.182266185617D-02 4 0.222000851595D+03 0.388802498566D+01 0.383976821944D+00 0.166456828266D+00 0.784867515616D-01 0.399016700255D-01 5 0.453883644146D+02 0.158479242207D+01 0.864439288837D+00 0.836999573260D+00 0.883482321924D+00 0.101074244104D+01 6 0.527579574092D+01 0.537351994021D+00 0.239150670403D+01 0.652529786995D+01 0.199932497551D+02 0.685432718125D+02 P- 1 0.118316538805D+04 0.249602005500D+02 0.549507098625D-01 0.378483877897D-02 0.312491965148D-03 0.301914602636D-04 2 0.279402073065D+03 0.909639568604D+01 0.164405089258D+00 0.315833903033D-01 0.674979338908D-02 0.158777642454D-02 3 0.706067717505D+02 0.377624720408D+01 0.385629623086D+00 0.169228026549D+00 0.812260744051D-01 0.422761022978D-01 4 0.133569666351D+02 0.146474762312D+01 0.924517182728D+00 0.963846246785D+00 0.110462662416D+01 0.138574044809D+01 5 0.103438981181D+01 0.413767968629D+00 0.307387332520D+01 0.109540780545D+02 0.446273844439D+02 0.206517939020D+03 P+ 1 0.544975096267D+03 0.199545789194D+02 0.638294958829D-01 0.496287555325D-02 0.455957868169D-03 0.484164806991D-04 2 0.131009882028D+03 0.779326277535D+01 0.180517591265D+00 0.378686536458D-01 0.881676818446D-02 0.225433203053D-02 3 0.337204177115D+02 0.334520938609D+01 0.418426820783D+00 0.198967823746D+00 0.103468178335D+00 0.583497641171D-01 4 0.638325740626D+01 0.131003760799D+01 0.101114605418D+01 0.115357875592D+01 0.144948450416D+01 0.199858278580D+01 5 0.464331041477D+00 0.358093456042D+00 0.351623628639D+01 0.143608268206D+02 0.671970414276D+02 0.357598664886D+03 D- 1 0.739193933075D+02 0.767347719040D+01 0.157097781352D+00 0.289798536114D-01 0.616065721451D-02 0.148805837776D-02 2 0.179310715050D+02 0.314402015178D+01 0.423552496674D+00 0.207153648579D+00 0.112644626796D+00 0.675144307753D-01 3 0.253933321380D+01 0.103633041022D+01 0.126408767810D+01 0.185363927274D+01 0.309940312093D+01 0.590054732116D+01 D+ 1 0.672284686997D+02 0.738279180737D+01 0.161992506427D+00 0.306861729457D-01 0.668274612157D-02 0.165117023909D-02 2 0.162976161429D+02 0.304279134481D+01 0.434380587388D+00 0.217648203750D+00 0.121220354579D+00 0.744052503182D-01 3 0.225802910354D+01 0.994669141472D+00 0.131189437848D+01 0.199936252020D+01 0.348215451053D+01 0.692073595162D+01 F- 1 0.898030056733D+01 0.269849388794D+01 0.448967762561D+00 0.240728907789D+00 0.152264192421D+00 0.112387448960D+00 F+ 1 0.870558715600D+01 0.265988081290D+01 0.455053760499D+00 0.247215849837D+00 0.158433463849D+00 0.118515962428D+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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 35 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 36 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 37 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 38 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 39 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 41 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -18845.73625851 eone -32442.76904619 etwo 13597.03278768 Rewinding file 20 etot -19135.65878433 eone -21792.12943478 etwo 2656.47065045 Rewinding file 20 etot -21373.38734070 eone -30795.90501165 etwo 9422.51767095 Rewinding file 20 etot -21554.53644572 eone -29330.04122620 etwo 7775.50478047 Rewinding file 20 etot -21564.85996075 eone -29572.50390635 etwo 8007.64394560 Rewinding file 20 etot -21565.55582167 eone -29449.12705689 etwo 7883.57123522 Rewinding file 20 etot -21565.62884033 eone -29484.33384198 etwo 7918.70500165 Rewinding file 20 etot -21565.63715613 eone -29471.50094673 etwo 7905.86379060 Rewinding file 20 etot -21565.63816566 eone -29475.07564688 etwo 7909.43748122 Rewinding file 20 etot -21565.63831146 eone -29473.83610571 etwo 7908.19779426 Rewinding file 20 etot -21565.63833683 eone -29474.16815177 etwo 7908.52981495 Rewinding file 20 etot -21565.63834199 eone -29474.04748374 etwo 7908.40914174 Rewinding file 20 etot -21565.63834314 eone -29474.07681471 etwo 7908.43847156 Rewinding file 20 etot -21565.63834341 eone -29474.06472942 etwo 7908.42638601 Rewinding file 20 etot -21565.63834348 eone -29474.06690376 etwo 7908.42856028 Rewinding file 20 etot -21565.63834349 eone -29474.06571424 etwo 7908.42737075 Rewinding file 20 etot -21565.63834350 eone -29474.06566227 etwo 7908.42731878 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 -0.21565638343496E+05 MASS -0.21555265249932D+05 KINETIC 0.46734228510470D+05 POTNTAL -0.46744601604034D+05 SCF ITERATION NO 17 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.573D-03 VCTR(SMAL) 0.115D-05 TOTL ENRGY 0.407D-08 D(LL)-MTRX 0.928D-04 D(SL)-MTRX 0.110D-05 D(SS)-MTRX 0.728D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.3493988D+03 -6.0738869D+02 -1.4929315D+02 -3.5733596D+01 -6.6862001D+00 -6.8618853D-01 ------------ ------------ ------------ ------------ ------------ ------------ 1 3.4417355D-08 -1.3611306D-08 6.5573867D-09 -3.3171710D-09 1.5079185D-09 -5.3100835D-10 2 -2.0709810D-07 8.1901975D-08 -3.9457231D-08 1.9960151D-08 -9.0732824D-09 3.1953609D-09 3 6.7563337D-07 -2.6719191D-07 1.2872297D-07 -6.5116785D-08 2.9599518D-08 -1.0424877D-08 4 -1.6205422D-06 6.4086004D-07 -3.0874147D-07 1.5618179D-07 -7.0992813D-08 2.5005090D-08 5 3.2255261D-06 -1.2755223D-06 6.1449123D-07 -3.1084723D-07 1.4129455D-07 -4.9769449D-08 6 -5.5997116D-06 2.2142454D-06 -1.0666999D-06 5.3958888D-07 -2.4526724D-07 8.6396253D-08 7 8.4178629D-06 -3.3281722D-06 1.6032175D-06 -8.1093229D-07 3.6861035D-07 -1.2984746D-07 8 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4.7973379D-03 22 1.0666757D-02 23 2.1877983D-02 24 4.1268453D-02 25 7.2775329D-02 26 1.1561659D-01 27 1.5894509D-01 28 1.9069045D-01 29 2.0216779D-01 30 1.8530763D-01 31 1.4310245D-01 32 9.2068716D-02 33 4.8425481D-02 34 2.0045491D-02 35 6.2257745D-03 36 1.4587948D-03 37 2.9000810D-04 38 6.7082705D-05 39 9.9088231D-06 40 4.7889372D-06 41 -1.6132026D-06 42 1.4054469D-06 43 -8.6126777D-07 44 4.6602858D-07 45 -1.8585268D-07 46 4.0797125D-08 47 1.2989302D-09 48 -1.7411040D-09 49 4.5220225D-09 50 -1.9426023D-09 51 9.2936892D-09 52 4.5762972D-09 53 2.5294722D-08 54 3.6276755D-08 55 9.5566087D-08 56 1.8325811D-07 57 4.1852923D-07 58 8.7670097D-07 59 1.9393416D-06 60 4.1837669D-06 61 9.1782841D-06 62 1.9914718D-05 63 4.3046754D-05 64 9.1092441D-05 65 1.8794468D-04 66 3.7746986D-04 67 7.3992988D-04 68 1.3810202D-03 69 2.3673388D-03 70 3.7188238D-03 71 5.4473040D-03 72 7.1772996D-03 73 8.1750123D-03 74 8.1198309D-03 75 7.1233264D-03 76 5.4008993D-03 77 3.4491734D-03 78 1.8348039D-03 79 7.9774620D-04 80 2.7285687D-04 81 6.9939566D-05 82 1.3467557D-05 83 2.1698075D-06 84 3.9205660D-07 85 3.6389024D-08 86 9.9509794D-09 87 -8.1919668D-09 88 -5.9899538D-10 89 -9.1593391D-10 90 -1.7970786D-09 91 8.4852168D-10 92 -7.8324870D-10 4F+ -6.4961256D+00 ------------ 1 2.3840625D-10 2 -3.3270594D-10 3 1.0395071D-09 4 -6.3312923D-11 5 2.7444574D-09 6 4.6134528D-09 7 1.2518211D-08 8 3.4434424D-08 9 8.2278734D-08 10 2.2892370D-07 11 5.7431877D-07 12 1.5528706D-06 13 4.0246559D-06 14 1.0725748D-05 15 2.8103400D-05 16 7.3928589D-05 17 1.9074942D-04 18 4.8210261D-04 19 1.1810947D-03 20 2.8252797D-03 21 6.5339127D-03 22 1.4165100D-02 23 2.8083556D-02 24 5.1660358D-02 25 8.7637447D-02 26 1.3101582D-01 27 1.7006544D-01 28 1.9529342D-01 29 1.9779959D-01 30 1.7160188D-01 31 1.2532479D-01 32 7.6379892D-02 33 3.7973298D-02 34 1.4779383D-02 35 4.3402192D-03 36 9.8854254D-04 37 2.1056195D-04 38 4.6858099D-05 39 9.9658363D-06 40 1.3329982D-06 41 3.3302179D-07 42 -6.8600671D-08 43 5.9904957D-08 44 -3.1644794D-08 45 1.2677685D-08 46 -3.0316315D-09 47 3.7724071D-10 48 -2.2765304D-10 49 9.7996150D-10 50 1.2704382D-09 51 2.3099916D-09 52 8.5467871D-09 53 1.3051446D-08 54 4.0861911D-08 55 7.8132736D-08 56 2.0090604D-07 57 4.3069045D-07 58 1.0189622D-06 59 2.2641935D-06 60 5.1744113D-06 61 1.1534522D-05 62 2.5725173D-05 63 5.6009184D-05 64 1.1903346D-04 65 2.4444109D-04 66 4.8904804D-04 67 9.4410746D-04 68 1.7050441D-03 69 2.8111519D-03 70 4.2965764D-03 71 6.0523505D-03 72 7.5075378D-03 73 8.0811441D-03 74 7.6931299D-03 75 6.4585556D-03 76 4.6437566D-03 77 2.8104624D-03 78 1.4193467D-03 79 5.8471417D-04 80 1.8856880D-04 81 4.5884605D-05 82 8.6593702D-06 83 1.5282696D-06 84 2.8180047D-07 85 4.9657589D-08 86 5.5071927D-09 87 1.1352124D-09 88 -1.9092969D-10 89 1.3831167D-10 90 -5.9892378D-11 91 1.9341434D-11 92 -3.6667167D-12 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.271008993892D+05 0.103165488099D+03 0.157938716728D-01 0.346325918939D-03 0.972719263876D-05 0.333350244182D-06 2 0.396537244063D+04 0.255792464152D+02 0.657524019645D-01 0.518507510683D-02 0.467250794001D-03 0.474866448833D-04 3 0.916547251000D+03 0.938873350927D+01 0.170744687584D+00 0.335058750411D-01 0.723609839733D-02 0.170345857491D-02 4 0.236182810761D+03 0.397412784208D+01 0.376755829805D+00 0.160259300858D+00 0.741291136265D-01 0.369592626039D-01 5 0.494323018504D+02 0.163482140988D+01 0.840687914054D+00 0.791110256711D+00 0.810498525954D+00 0.898536185789D+00 6 0.628205582987D+01 0.574440085921D+00 0.224285525334D+01 0.571816022478D+01 0.162969447752D+02 0.517506962281D+02 P- 1 0.124863760399D+04 0.254884819317D+02 0.539579262271D-01 0.365305934836D-02 0.296614978344D-03 0.282032497006D-04 2 0.295965033179D+03 0.928569816680D+01 0.161515333256D+00 0.304925459983D-01 0.640437183275D-02 0.148053581314D-02 3 0.752769989416D+02 0.386242994334D+01 0.378010907458D+00 0.162610356914D+00 0.764864412620D-01 0.389964795176D-01 4 0.146552030941D+02 0.151654506387D+01 0.895662309760D+00 0.903640937085D+00 0.100027283802D+01 0.120916427723D+01 5 0.135091809727D+01 0.458977703953D+00 0.278016860974D+01 0.890692354397D+01 0.324155281890D+02 0.133344599632D+03 P+ 1 0.560444418977D+03 0.202325782971D+02 0.629619114834D-01 0.482921623434D-02 0.437688735281D-03 0.458489263288D-04 2 0.135241419335D+03 0.791559976598D+01 0.177831553071D+00 0.367542755045D-01 0.843042178121D-02 0.212333420093D-02 3 0.350576316353D+02 0.340900821788D+01 0.411005465430D+00 0.191961196746D+00 0.980140610447D-01 0.542467421191D-01 4 0.684938685210D+01 0.135420999113D+01 0.980088515472D+00 0.108242240960D+01 0.131377025664D+01 0.174536449676D+01 5 0.590479820891D+00 0.396417418369D+00 0.318617866080D+01 0.117390330517D+02 0.493375927497D+02 0.235177122830D+03 D- 1 0.763297990135D+02 0.779628903196D+01 0.154631500326D+00 0.280756061961D-01 0.587380298936D-02 0.139608038896D-02 2 0.186879632377D+02 0.320959033486D+01 0.415034869137D+00 0.198843687073D+00 0.105845069717D+00 0.620470351506D-01 3 0.281546015834D+01 0.109046597832D+01 0.120117878834D+01 0.166537965106D+01 0.261546072985D+01 0.464478860899D+01 D+ 1 0.692434484822D+02 0.749325013686D+01 0.159576551990D+00 0.297724606639D-01 0.638480017183D-02 0.155318106588D-02 2 0.169467358287D+02 0.310410494437D+01 0.425832192706D+00 0.209089809586D+00 0.114037700310D+00 0.684829537794D-01 3 0.250938844589D+01 0.104843343088D+01 0.124389929804D+01 0.178756783618D+01 0.291468302944D+01 0.538392136102D+01 F- 1 0.943009440885D+01 0.276844418846D+01 0.436454162954D+00 0.226821620287D+00 0.138610554452D+00 0.985121693456D-01 F+ 1 0.913710903840D+01 0.272834831147D+01 0.442401600475D+00 0.232944887623D+00 0.144216793276D+00 0.103853987292D+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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 0.1000000000D+01 28 0.9665338600D+05 0.1000000000D+01 0.1000000000D+01 29 0.6092241100D+05 0.1000000000D+01 0.1000000000D+01 30 0.3840051800D+05 0.1000000000D+01 0.1000000000D+01 31 0.2420455500D+05 0.1000000000D+01 0.1000000000D+01 32 0.1525657700D+05 0.1000000000D+01 0.1000000000D+01 33 0.9616501600D+04 0.1000000000D+01 0.1000000000D+01 34 0.6061458200D+04 0.1000000000D+01 0.1000000000D+01 35 0.3820648800D+04 0.1000000000D+01 0.1000000000D+01 36 0.2408225400D+04 0.1000000000D+01 0.1000000000D+01 37 0.1517948800D+04 0.1000000000D+01 0.1000000000D+01 38 0.9567911400D+03 0.1000000000D+01 0.1000000000D+01 39 0.6030830900D+03 0.1000000000D+01 0.1000000000D+01 40 0.3801343900D+03 0.1000000000D+01 0.1000000000D+01 41 0.2396057100D+03 0.1000000000D+01 0.1000000000D+01 42 0.1510279000D+03 0.1000000000D+01 0.1000000000D+01 43 0.9519566600D+02 0.1000000000D+01 0.1000000000D+01 44 0.6000358300D+02 0.1000000000D+01 0.1000000000D+01 45 0.3782136400D+02 0.1000000000D+01 0.1000000000D+01 46 0.2383950300D+02 0.1000000000D+01 0.1000000000D+01 47 0.1502647800D+02 0.1000000000D+01 0.1000000000D+01 48 0.9471466200D+01 0.1000000000D+01 0.1000000000D+01 49 0.5970039700D+01 0.1000000000D+01 0.1000000000D+01 50 0.3763026100D+01 0.1000000000D+01 0.1000000000D+01 51 0.2371904700D+01 0.1000000000D+01 0.1000000000D+01 52 0.1495055200D+01 0.1000000000D+01 0.1000000000D+01 53 0.9423608800D+00 0.1000000000D+01 0.1000000000D+01 54 0.5939874300D+00 0.1000000000D+01 0.1000000000D+01 55 0.3744012300D+00 0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 0.1632886600D+10 0.1000000000D+01 0.1000000000D+01 8 0.1020903400D+10 0.1000000000D+01 0.1000000000D+01 9 0.6382830200D+09 0.1000000000D+01 0.1000000000D+01 10 0.3990634200D+09 0.1000000000D+01 0.1000000000D+01 11 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1559908700D+09 0.1000000000D+01 0.1000000000D+01 13 0.9752765600D+08 0.1000000000D+01 0.1000000000D+01 14 0.6097564500D+08 0.1000000000D+01 0.1000000000D+01 15 0.3812282000D+08 0.1000000000D+01 0.1000000000D+01 16 0.2383491700D+08 0.1000000000D+01 0.1000000000D+01 17 0.1490192100D+08 0.1000000000D+01 0.1000000000D+01 18 0.9316888000D+07 0.1000000000D+01 0.1000000000D+01 19 0.5825047800D+07 0.1000000000D+01 0.1000000000D+01 20 0.3641900800D+07 0.1000000000D+01 0.1000000000D+01 21 0.2276967000D+07 0.1000000000D+01 0.1000000000D+01 22 0.1423591400D+07 0.1000000000D+01 0.1000000000D+01 23 0.8900491000D+06 0.1000000000D+01 0.1000000000D+01 24 0.5564710600D+06 0.1000000000D+01 0.1000000000D+01 25 0.3479134400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2175203100D+06 0.1000000000D+01 0.1000000000D+01 27 0.1359967200D+06 0.1000000000D+01 0.1000000000D+01 28 0.8502703900D+05 0.1000000000D+01 0.1000000000D+01 29 0.5316008600D+05 0.1000000000D+01 0.1000000000D+01 30 0.3323642400D+05 0.1000000000D+01 0.1000000000D+01 31 0.2077987400D+05 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0.1000000000D+01 0.1000000000D+01 42 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 43 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -19451.01708653 eone -33389.21580638 etwo 13938.19871986 Rewinding file 20 etot -19694.82741339 eone -22407.05662097 etwo 2712.22920758 Rewinding file 20 etot -22033.15366119 eone -31708.99034069 etwo 9675.83667950 Rewinding file 20 etot -22220.42571921 eone -30236.30561136 etwo 8015.87989215 Rewinding file 20 etot -22230.28129087 eone -30446.49631302 etwo 8216.21502215 Rewinding file 20 etot -22230.87485193 eone -30340.92494589 etwo 8110.05009397 Rewinding file 20 etot -22230.93028715 eone -30366.94360917 etwo 8136.01332203 Rewinding file 20 etot -22230.93622463 eone -30357.69532261 etwo 8126.75909798 Rewinding file 20 etot -22230.93695252 eone -30359.85577555 etwo 8128.91882303 Rewinding file 20 etot -22230.93706241 eone -30359.08790963 etwo 8128.15084722 Rewinding file 20 etot -22230.93708191 eone -30359.24555108 etwo 8128.30846917 Rewinding file 20 etot -22230.93708576 eone -30359.17880814 etwo 8128.24172238 Rewinding file 20 etot -22230.93708656 eone -30359.18848223 etwo 8128.25139567 Rewinding file 20 etot -22230.93708673 eone -30359.18210240 etwo 8128.24501567 Rewinding file 20 etot -22230.93708677 eone -30359.18231710 etwo 8128.24523033 Rewinding file 20 etot -22230.93708678 eone -30359.18170828 etwo 8128.24462150 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 -0.22230937086777E+05 MASS -0.22219547815720D+05 KINETIC 0.48294475984957D+05 POTNTAL -0.48305865256014D+05 SCF ITERATION NO 16 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.196D-03 VCTR(SMAL) 0.353D-06 TOTL ENRGY 0.864D-08 D(LL)-MTRX 0.597D-03 D(SL)-MTRX 0.290D-05 D(SS)-MTRX 0.105D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.4447858D+03 -6.2737396D+02 -1.5498492D+02 -3.7537254D+01 -7.2436999D+00 -8.0983283D-01 ------------ ------------ ------------ ------------ ------------ ------------ 1 3.6695699D-08 -1.4583676D-08 7.0368920D-09 -3.5704089D-09 1.6418235D-09 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-6.2289551D-09 92 1.7011028D-10 1.5214158D-09 1.2024226D-09 4F- -7.5056550D+00 ------------ 1 7.7102205D-09 2 -1.5922865D-08 3 3.5686447D-08 4 -3.5548439D-08 5 6.8558033D-08 6 -2.7088203D-08 7 1.2400726D-07 8 6.2778492D-08 9 3.1868605D-07 10 4.6849672D-07 11 1.1820927D-06 12 2.3672368D-06 13 5.4444117D-06 14 1.2226154D-05 15 2.8787600D-05 16 6.8588844D-05 17 1.6594887D-04 18 4.0048542D-04 19 9.5549554D-04 20 2.2495777D-03 21 5.2083797D-03 22 1.1520327D-02 23 2.3458003D-02 24 4.4033406D-02 25 7.7174675D-02 26 1.2114481D-01 27 1.6425916D-01 28 1.9468807D-01 29 2.0326983D-01 30 1.8193215D-01 31 1.3620407D-01 32 8.4296631D-02 33 4.2002946D-02 34 1.6065720D-02 35 4.4945730D-03 36 9.4649330D-04 37 1.7609717D-04 38 3.9795058D-05 39 4.4456388D-06 40 3.0911289D-06 41 -1.3112313D-06 42 9.9345590D-07 43 -5.8325457D-07 44 2.9271183D-07 45 -1.0856459D-07 46 2.1790079D-08 47 1.4158648D-09 48 -1.7994750D-09 49 4.6750586D-09 50 -1.4827269D-09 51 9.2077223D-09 52 6.7087376D-09 53 2.5726660D-08 54 4.3203561D-08 55 1.0159041D-07 56 2.0754712D-07 57 4.5495681D-07 58 9.7454202D-07 59 2.1240613D-06 60 4.6148668D-06 61 1.0066153D-05 62 2.1873004D-05 63 4.7119034D-05 64 9.9573084D-05 65 2.0484479D-04 66 4.1090193D-04 67 8.0337347D-04 68 1.4916696D-03 69 2.5385244D-03 70 3.9681497D-03 71 5.7767498D-03 72 7.5206925D-03 73 8.4485165D-03 74 8.2901626D-03 75 7.1621807D-03 76 5.3024669D-03 77 3.2828027D-03 78 1.6798057D-03 79 6.9183860D-04 80 2.1859632D-04 81 5.0424816D-05 82 8.6937861D-06 83 1.2924660D-06 84 2.1858865D-07 85 7.6594816D-09 86 2.7251444D-09 87 -7.1583344D-09 88 -1.7254637D-09 89 -2.8551425D-10 90 -2.1014942D-09 91 9.5704652D-10 92 -7.9966687D-10 4F+ -7.2790717D+00 ------------ 1 2.6389181D-10 2 -3.6539155D-10 3 1.1407346D-09 4 -4.4496835D-11 5 2.9841699D-09 6 5.1908199D-09 7 1.3663479D-08 8 3.8243018D-08 9 9.0272496D-08 10 2.5272876D-07 11 6.3087880D-07 12 1.7085795D-06 13 4.4183579D-06 14 1.1775349D-05 15 3.0811009D-05 16 8.0968332D-05 17 2.0848699D-04 18 5.2576431D-04 19 1.2855063D-03 20 3.0702126D-03 21 7.0758344D-03 22 1.5244248D-02 23 3.0040306D-02 24 5.5007612D-02 25 9.2502580D-02 26 1.3648771D-01 27 1.7498050D-01 28 1.9856347D-01 29 1.9749247D-01 30 1.6685670D-01 31 1.1794385D-01 32 6.8937081D-02 33 3.2282540D-02 34 1.1530243D-02 35 3.0442607D-03 36 6.2619392D-04 37 1.2778825D-04 38 2.5025039D-05 39 5.7696567D-06 40 -1.2722763D-07 41 6.2224433D-07 42 -3.8208979D-07 43 2.3808136D-07 44 -1.2019929D-07 45 4.3631024D-08 46 -8.9251227D-09 47 4.1116614D-10 48 -2.3074436D-10 49 1.0271789D-09 50 1.4982188D-09 51 2.3766143D-09 52 9.6466734D-09 53 1.4006993D-08 54 4.5381940D-08 55 8.5247396D-08 56 2.2147331D-07 57 4.7187561D-07 58 1.1195758D-06 59 2.4821494D-06 60 5.6754498D-06 61 1.2636051D-05 62 2.8159923D-05 63 6.1192759D-05 64 1.2977753D-04 65 2.6600379D-04 66 5.3141068D-04 67 1.0223942D-03 68 1.8348936D-03 69 3.0069729D-03 70 4.5751067D-03 71 6.3886119D-03 72 7.8212672D-03 73 8.3148035D-03 74 7.8220995D-03 75 6.4486885D-03 76 4.5154467D-03 77 2.6449937D-03 78 1.2810636D-03 79 4.9709797D-04 80 1.4711606D-04 81 3.2184451D-05 82 5.4852540D-06 83 9.2757728D-07 84 1.5044028D-07 85 2.8793746D-08 86 -5.5573288D-10 87 2.1484424D-09 88 -1.0949140D-09 89 5.6588254D-10 90 -2.3710038D-10 91 7.1407584D-11 92 -1.2108409D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.283510540909D+05 0.105130530854D+03 0.155386187692D-01 0.335612261086D-03 0.929074297721D-05 0.313942265828D-06 2 0.418411462416D+04 0.261208210060D+02 0.646451730991D-01 0.501521804823D-02 0.444733767590D-03 0.444836050553D-04 3 0.969658110478D+03 0.958212105441D+01 0.167870898312D+00 0.323953296337D-01 0.688029283396D-02 0.159280827667D-02 4 0.251324602081D+03 0.406172720578D+01 0.369731661671D+00 0.154344708522D+00 0.700498479330D-01 0.342582224476D-01 5 0.538040419275D+02 0.168566095067D+01 0.818029898741D+00 0.748611166286D+00 0.744974649869D+00 0.801052620919D+00 6 0.734701006683D+01 0.609602915369D+00 0.211916462280D+01 0.509056153204D+01 0.136210302746D+02 0.404679003389D+02 P- 1 0.131836166751D+04 0.260291355513D+02 0.529852314206D-01 0.352626718107D-02 0.281601674885D-03 0.263551994750D-04 2 0.313649225464D+03 0.947864301446D+01 0.158694393949D+00 0.294463151812D-01 0.607883388868D-02 0.138122318445D-02 3 0.802832837025D+02 0.395010826019D+01 0.370611421891D+00 0.156311280430D+00 0.720661392585D-01 0.360007812032D-01 4 0.160648773321D+02 0.156905390848D+01 0.868439503308D+00 0.848780868081D+00 0.908629292851D+00 0.106009305855D+01 5 0.168731211326D+01 0.500183603370D+00 0.256060260154D+01 0.752338322478D+01 0.249868420252D+02 0.934171235724D+02 P+ 1 0.576188968576D+03 0.205114399405D+02 0.621156067581D-01 0.470061350208D-02 0.420349511534D-03 0.434451177361D-04 2 0.139564470847D+03 0.803847348802D+01 0.175216565451D+00 0.356854206061D-01 0.806534366084D-02 0.200139178360D-02 3 0.364322867938D+02 0.347324231223D+01 0.403808911509D+00 0.185288493706D+00 0.929144916309D-01 0.504819522188D-01 4 0.733514660846D+01 0.139856255243D+01 0.950982021653D+00 0.101803697384D+01 0.119549395694D+01 0.153340087849D+01 5 0.718019821810D+00 0.431060130918D+00 0.293949551452D+01 0.995919149586D+01 0.383560711505D+02 0.167122260946D+03 D- 1 0.787903380149D+02 0.791957322603D+01 0.152234134737D+00 0.272105496728D-01 0.560374092454D-02 0.131087156962D-02 2 0.194652964451D+02 0.327548646240D+01 0.406824888834D+00 0.191000007679D+00 0.995645592693D-01 0.571095055476D-01 3 0.309708820975D+01 0.114283229350D+01 0.114680687169D+01 0.151240127312D+01 0.224777321205D+01 0.375741781220D+01 D+ 1 0.712903248336D+02 0.760381274886D+01 0.157229567420D+00 0.288981902683D-01 0.610404784230D-02 0.146226521186D-02 2 0.176105473393D+02 0.316560350254D+01 0.417595910012D+00 0.201011641870D+00 0.107400940258D+00 0.631308700792D-01 3 0.276394007179D+01 0.110009116374D+01 0.118579412187D+01 0.161790346964D+01 0.249099651450D+01 0.432032608925D+01 F- 1 0.988854334242D+01 0.283795814655D+01 0.424723791541D+00 0.214215335903D+00 0.126680779911D+00 0.868648794016D-01 F+ 1 0.957628674562D+01 0.279631332126D+01 0.430551408967D+00 0.220020489660D+00 0.131808090075D+00 0.915627473493D-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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 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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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -20068.53099914 eone -34354.32079138 etwo 14285.78979224 Rewinding file 20 etot -20267.37869405 eone -23038.85922230 etwo 2771.48052825 Rewinding file 20 etot -22705.92732727 eone -32641.50050154 etwo 9935.57317427 Rewinding file 20 etot -22899.69435138 eone -31157.38798091 etwo 8257.69362954 Rewinding file 20 etot -22909.14660149 eone -31339.77707083 etwo 8430.63046934 Rewinding file 20 etot -22909.67026093 eone -31248.62063282 etwo 8338.95037188 Rewinding file 20 etot -22909.71619276 eone -31267.66861804 etwo 8357.95242528 Rewinding file 20 etot -22909.72118202 eone -31260.81537040 etwo 8351.09418838 Rewinding file 20 etot -22909.72183617 eone -31262.06439500 etwo 8352.34255883 Rewinding file 20 etot -22909.72194045 eone -31261.55341413 etwo 8351.83147368 Rewinding file 20 etot -22909.72195907 eone -31261.61345166 etwo 8351.89149259 Rewinding file 20 etot -22909.72196261 eone -31261.56983241 etwo 8351.84786980 Rewinding file 20 etot -22909.72196330 eone -31261.56957852 etwo 8351.84761522 Rewinding file 20 etot -22909.72196344 eone -31261.56486347 etwo 8351.84290003 Rewinding file 20 etot -22909.72196347 eone -31261.56396284 etwo 8351.84199938 Rewinding file 20 etot -22909.72196347 eone -31261.56339745 etwo 8351.84143398 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 -0.22909721963471E+05 MASS -0.22897189126674D+05 KINETIC 0.49894816536312D+05 POTNTAL -0.49907349373109D+05 SCF ITERATION NO 16 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 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-5.7854827D-09 88 -2.6453935D-09 89 1.4718301D-10 90 -2.2526107D-09 91 9.9663608D-10 92 -8.0049172D-10 4F+ -8.0899372D+00 ------------ 1 2.9429046D-10 2 -4.1474139D-10 3 1.2910978D-09 4 -1.1321947D-10 5 3.4128773D-09 6 5.5261690D-09 7 1.5377437D-08 8 4.1616661D-08 9 1.0006539D-07 10 2.7666608D-07 11 6.9455360D-07 12 1.8722977D-06 13 4.8482606D-06 14 1.2894758D-05 15 3.3732797D-05 16 8.8492043D-05 17 2.2748052D-04 18 5.7226734D-04 19 1.3967554D-03 20 3.3302082D-03 21 7.6474738D-03 22 1.6371392D-02 23 3.2076470D-02 24 5.8461205D-02 25 9.7409231D-02 26 1.4185855D-01 27 1.7970142D-01 28 2.0144529D-01 29 1.9651561D-01 30 1.6158028D-01 31 1.1049914D-01 32 6.1811382D-02 33 2.7135979D-02 34 8.8539580D-03 35 2.1038558D-03 36 3.9520544D-04 37 7.8388892D-05 38 1.2930819D-05 39 3.5341369D-06 40 -6.8126632D-07 41 6.4838167D-07 42 -4.4389282D-07 43 2.7602839D-07 44 -1.3939415D-07 45 4.4161157D-08 46 -5.2695129D-09 47 4.5866816D-10 48 -2.8400705D-10 49 1.2062502D-09 50 1.4971073D-09 51 2.8529393D-09 52 1.0232904D-08 53 1.5874701D-08 54 4.9128220D-08 55 9.4385951D-08 56 2.4171166D-07 57 5.1863043D-07 58 1.2246807D-06 59 2.7203600D-06 60 6.2086585D-06 61 1.3824353D-05 62 3.0759883D-05 63 6.6741507D-05 64 1.4121671D-04 65 2.8897607D-04 66 5.7637746D-04 67 1.1049727D-03 68 1.9705093D-03 69 3.2107484D-03 70 4.8625191D-03 71 6.7277669D-03 72 8.1292070D-03 73 8.5392490D-03 74 7.9357986D-03 75 6.4169591D-03 76 4.3727554D-03 77 2.4780902D-03 78 1.1486698D-03 79 4.1785874D-04 80 1.1297105D-04 81 2.2242842D-05 82 3.4617798D-06 83 5.6910666D-07 84 7.7648951D-08 85 1.7699361D-08 86 -2.8774404D-09 87 2.2643033D-09 88 -1.2918769D-09 89 6.7317221D-10 90 -2.8741655D-10 91 7.9112627D-11 92 -9.2413502D-12 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.296632406551D+05 0.107135029995D+03 0.152882590877D-01 0.325272613971D-03 0.887590032372D-05 0.295763442632D-06 2 0.441608386149D+04 0.266750381217D+02 0.635604741459D-01 0.485160333423D-02 0.423397978428D-03 0.416838639263D-04 3 0.102605992587D+04 0.977925390896D+01 0.165063138831D+00 0.313284883643D-01 0.654418912375D-02 0.149002810128D-02 4 0.267464513263D+03 0.415084524126D+01 0.362897531404D+00 0.148697981233D+00 0.662290288516D-01 0.317768959233D-01 5 0.585158154271D+02 0.173722512088D+01 0.796430671031D+00 0.709253373763D+00 0.686101713175D+00 0.716206227166D+00 6 0.848024506929D+01 0.643419929847D+00 0.201322025939D+01 0.458412249898D+01 0.115929992124D+02 0.324588041072D+02 P- 1 0.139264566014D+04 0.265827400957D+02 0.520318032266D-01 0.340421390537D-02 0.267397070126D-03 0.246363550386D-04 2 0.332537880441D+03 0.967538839971D+01 0.155939371809D+00 0.284423025878D-01 0.577182453480D-02 0.128917816208D-02 3 0.856509004649D+02 0.403931640160D+01 0.363422735711D+00 0.150312516729D+00 0.679407825738D-01 0.332619330310D-01 4 0.175924736540D+02 0.162217472174D+01 0.842755664054D+00 0.798725194334D+00 0.827912172429D+00 0.933620333787D+00 5 0.204822510612D+01 0.538862500157D+00 0.238583256207D+01 0.651044285940D+01 0.200023970180D+02 0.689378995900D+02 P+ 1 0.592212301519D+03 0.207911796376D+02 0.612897811604D-01 0.457681523562D-02 0.403882170389D-03 0.411927842944D-04 2 0.143980619310D+03 0.816189245892D+01 0.172669793654D+00 0.346596683495D-01 0.772011427393D-02 0.188777712008D-02 3 0.378447826437D+02 0.353789614895D+01 0.396829002284D+00 0.178931052259D+00 0.881431943480D-01 0.470243063293D-01 4 0.783940341569D+01 0.144297838246D+01 0.923695221818D+00 0.959657816691D+00 0.109197986027D+01 0.135474445626D+01 5 0.848266258958D+00 0.463307376954D+00 0.274344718250D+01 0.865330471181D+01 0.309355653379D+02 0.124841498059D+03 D- 1 0.813018099846D+02 0.804333999114D+01 0.149902731244D+00 0.263824573368D-01 0.534927475063D-02 0.123185112271D-02 2 0.202632883241D+02 0.334169886960D+01 0.398907525010D+00 0.183590040174D+00 0.937561431306D-01 0.526429755711D-01 3 0.338480694427D+01 0.119380969966D+01 0.109894185711D+01 0.138484764108D+01 0.195867049961D+01 0.310228838884D+01 D+ 1 0.733692557993D+02 0.771448272726D+01 0.154948598883D+00 0.280611242506D-01 0.583927251671D-02 0.137782297824D-02 2 0.182890390364D+02 0.322727432130D+01 0.409656502916D+00 0.193380165612D+00 0.101260778948D+00 0.582857994828D-01 3 0.302240724824D+01 0.115012261846D+01 0.113505654890D+01 0.147786328886D+01 0.216194212709D+01 0.354648781511D+01 F- 1 0.103557124564D+02 0.290707628557D+01 0.413697485508D+00 0.202739812319D+00 0.116193836891D+00 0.770067527505D-01 F+ 1 0.100231484832D+02 0.286381602060D+01 0.419421486427D+00 0.208265003513D+00 0.120910219394D+00 0.811714269976D-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 Blend23 54 terms add spdf 10 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 0.2495151700D+11 0.1000000000D+01 0.1000000000D+01 2 0.1572740100D+11 0.1000000000D+01 0.1000000000D+01 3 0.9913270500D+10 0.1000000000D+01 0.1000000000D+01 4 0.6248517000D+10 0.1000000000D+01 0.1000000000D+01 5 0.3938555400D+10 0.1000000000D+01 0.1000000000D+01 6 0.2482544000D+10 0.1000000000D+01 0.1000000000D+01 7 0.1564793200D+10 0.1000000000D+01 0.1000000000D+01 8 0.9863179900D+09 0.1000000000D+01 0.1000000000D+01 9 0.6216944000D+09 0.1000000000D+01 0.1000000000D+01 10 0.3918654300D+09 0.1000000000D+01 0.1000000000D+01 11 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1556886500D+09 0.1000000000D+01 0.1000000000D+01 13 0.9813342700D+08 0.1000000000D+01 0.1000000000D+01 14 0.6185530800D+08 0.1000000000D+01 0.1000000000D+01 15 0.3898854100D+08 0.1000000000D+01 0.1000000000D+01 16 0.2457519600D+08 0.1000000000D+01 0.1000000000D+01 17 0.1549019900D+08 0.1000000000D+01 0.1000000000D+01 18 0.9763757900D+07 0.1000000000D+01 0.1000000000D+01 19 0.6154276600D+07 0.1000000000D+01 0.1000000000D+01 20 0.3879154000D+07 0.1000000000D+01 0.1000000000D+01 21 0.2445102200D+07 0.1000000000D+01 0.1000000000D+01 22 0.1541193000D+07 0.1000000000D+01 0.1000000000D+01 23 0.9714423600D+06 0.1000000000D+01 0.1000000000D+01 24 0.6123180300D+06 0.1000000000D+01 0.1000000000D+01 25 0.3859553400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2432747600D+06 0.1000000000D+01 0.1000000000D+01 27 0.1533405700D+06 0.1000000000D+01 0.1000000000D+01 28 0.9665338600D+05 0.1000000000D+01 0.1000000000D+01 29 0.6092241100D+05 0.1000000000D+01 0.1000000000D+01 30 0.3840051800D+05 0.1000000000D+01 0.1000000000D+01 31 0.2420455500D+05 0.1000000000D+01 0.1000000000D+01 32 0.1525657700D+05 0.1000000000D+01 0.1000000000D+01 33 0.9616501600D+04 0.1000000000D+01 0.1000000000D+01 34 0.6061458200D+04 0.1000000000D+01 0.1000000000D+01 35 0.3820648800D+04 0.1000000000D+01 0.1000000000D+01 36 0.2408225400D+04 0.1000000000D+01 0.1000000000D+01 37 0.1517948800D+04 0.1000000000D+01 0.1000000000D+01 38 0.9567911400D+03 0.1000000000D+01 0.1000000000D+01 39 0.6030830900D+03 0.1000000000D+01 0.1000000000D+01 40 0.3801343900D+03 0.1000000000D+01 0.1000000000D+01 41 0.2396057100D+03 0.1000000000D+01 0.1000000000D+01 42 0.1510279000D+03 0.1000000000D+01 0.1000000000D+01 43 0.9519566600D+02 0.1000000000D+01 0.1000000000D+01 44 0.6000358300D+02 0.1000000000D+01 0.1000000000D+01 45 0.3782136400D+02 0.1000000000D+01 0.1000000000D+01 46 0.2383950300D+02 0.1000000000D+01 0.1000000000D+01 47 0.1502647800D+02 0.1000000000D+01 0.1000000000D+01 48 0.9471466200D+01 0.1000000000D+01 0.1000000000D+01 49 0.5970039700D+01 0.1000000000D+01 0.1000000000D+01 50 0.3763026100D+01 0.1000000000D+01 0.1000000000D+01 51 0.2371904700D+01 0.1000000000D+01 0.1000000000D+01 52 0.1495055200D+01 0.1000000000D+01 0.1000000000D+01 53 0.9423608800D+00 0.1000000000D+01 0.1000000000D+01 54 0.5939874300D+00 0.1000000000D+01 0.1000000000D+01 55 0.3744012300D+00 0.1000000000D+01 0.1000000000D+01 56 0.2359919900D+00 0.1000000000D+01 0.1000000000D+01 57 0.1487501000D+00 0.1000000000D+01 0.1000000000D+01 58 0.9375993200D-01 0.1000000000D+01 0.1000000000D+01 59 0.5909861300D-01 0.1000000000D+01 0.1000000000D+01 60 0.3725094500D-01 0.1000000000D+01 0.1000000000D+01 61 0.2347995700D-01 0.1000000000D+01 0.1000000000D+01 62 0.1479985000D-01 0.1000000000D+01 0.1000000000D+01 63 0.9328618200D-02 0.1000000000D+01 0.1000000000D+01 64 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2733910200D+11 0.1000000000D+01 0.1000000000D+01 2 0.1709278700D+11 0.1000000000D+01 0.1000000000D+01 3 0.1068664800D+11 0.1000000000D+01 0.1000000000D+01 4 0.6681441000D+10 0.1000000000D+01 0.1000000000D+01 5 0.4177329800D+10 0.1000000000D+01 0.1000000000D+01 6 0.2611724700D+10 0.1000000000D+01 0.1000000000D+01 7 0.1632886600D+10 0.1000000000D+01 0.1000000000D+01 8 0.1020903400D+10 0.1000000000D+01 0.1000000000D+01 9 0.6382830200D+09 0.1000000000D+01 0.1000000000D+01 10 0.3990634200D+09 0.1000000000D+01 0.1000000000D+01 11 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 12 0.1559908700D+09 0.1000000000D+01 0.1000000000D+01 13 0.9752765600D+08 0.1000000000D+01 0.1000000000D+01 14 0.6097564500D+08 0.1000000000D+01 0.1000000000D+01 15 0.3812282000D+08 0.1000000000D+01 0.1000000000D+01 16 0.2383491700D+08 0.1000000000D+01 0.1000000000D+01 17 0.1490192100D+08 0.1000000000D+01 0.1000000000D+01 18 0.9316888000D+07 0.1000000000D+01 0.1000000000D+01 19 0.5825047800D+07 0.1000000000D+01 0.1000000000D+01 20 0.3641900800D+07 0.1000000000D+01 0.1000000000D+01 21 0.2276967000D+07 0.1000000000D+01 0.1000000000D+01 22 0.1423591400D+07 0.1000000000D+01 0.1000000000D+01 23 0.8900491000D+06 0.1000000000D+01 0.1000000000D+01 24 0.5564710600D+06 0.1000000000D+01 0.1000000000D+01 25 0.3479134400D+06 0.1000000000D+01 0.1000000000D+01 26 0.2175203100D+06 0.1000000000D+01 0.1000000000D+01 27 0.1359967200D+06 0.1000000000D+01 0.1000000000D+01 28 0.8502703900D+05 0.1000000000D+01 0.1000000000D+01 29 0.5316008600D+05 0.1000000000D+01 0.1000000000D+01 30 0.3323642400D+05 0.1000000000D+01 0.1000000000D+01 31 0.2077987400D+05 0.1000000000D+01 0.1000000000D+01 32 0.1299186600D+05 0.1000000000D+01 0.1000000000D+01 33 0.8122695000D+04 0.1000000000D+01 0.1000000000D+01 34 0.5078421700D+04 0.1000000000D+01 0.1000000000D+01 35 0.3175099800D+04 0.1000000000D+01 0.1000000000D+01 36 0.1985116500D+04 0.1000000000D+01 0.1000000000D+01 37 0.1241122400D+04 0.1000000000D+01 0.1000000000D+01 38 0.7759669700D+03 0.1000000000D+01 0.1000000000D+01 39 0.4851453300D+03 0.1000000000D+01 0.1000000000D+01 40 0.3033196000D+03 0.1000000000D+01 0.1000000000D+01 41 0.1896396300D+03 0.1000000000D+01 0.1000000000D+01 42 0.1185653300D+03 0.1000000000D+01 0.1000000000D+01 43 0.7412869000D+02 0.1000000000D+01 0.1000000000D+01 44 0.4634628700D+02 0.1000000000D+01 0.1000000000D+01 45 0.2897634200D+02 0.1000000000D+01 0.1000000000D+01 46 0.1811641200D+02 0.1000000000D+01 0.1000000000D+01 47 0.1132663200D+02 0.1000000000D+01 0.1000000000D+01 48 0.7081567800D+01 0.1000000000D+01 0.1000000000D+01 49 0.4427494500D+01 0.1000000000D+01 0.1000000000D+01 50 0.2768131100D+01 0.1000000000D+01 0.1000000000D+01 51 0.1730674000D+01 0.1000000000D+01 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0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 44 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 45 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 46 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= 64 120 N2= 41880 202440 N3= 128 240 N4= 83008 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 -20698.27578666 eone -35338.16660829 etwo 14639.89082163 Rewinding file 20 etot -20852.16986985 eone -23685.32328150 etwo 2833.15341166 Rewinding file 20 etot -23391.77874235 eone -33593.25509072 etwo 10201.47634837 Rewinding file 20 etot -23592.33349844 eone -32096.99965110 etwo 8504.66615267 Rewinding file 20 etot -23601.49362696 eone -32250.84162231 etwo 8649.34799535 Rewinding file 20 etot -23601.95926733 eone -32172.92444789 etwo 8570.96518056 Rewinding file 20 etot -23601.99998123 eone -32186.18592441 etwo 8584.18594318 Rewinding file 20 etot -23602.00469885 eone -32181.10247770 etwo 8579.09777885 Rewinding file 20 etot -23602.00537818 eone -32181.70431795 etwo 8579.69893977 Rewinding file 20 etot -23602.00549220 eone -32181.34054995 etwo 8579.33505775 Rewinding file 20 etot -23602.00551296 eone -32181.33911318 etwo 8579.33360022 Rewinding file 20 etot -23602.00551691 eone -32181.30407122 etwo 8579.29855430 Rewinding file 20 etot -23602.00551769 eone -32181.29747657 etwo 8579.29195888 Rewinding file 20 etot -23602.00551784 eone -32181.29262442 etwo 8579.28710658 Rewinding file 20 etot -23602.00551787 eone -32181.29104029 etwo 8579.28552242 Rewinding file 20 etot -23602.00551788 eone -32181.29015969 etwo 8579.28464181 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 Blend23 54 terms add spdf 10 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 -0.23602005517879E+05 MASS -0.23587890864351D+05 KINETIC 0.51534540984926D+05 POTNTAL -0.51548655638455D+05 SCF ITERATION NO 16 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.138D-03 VCTR(SMAL) 0.212D-06 TOTL ENRGY 0.672D-08 D(LL)-MTRX 0.754D-04 D(SL)-MTRX 0.218D-05 D(SS)-MTRX 0.156D-07 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 2.4120797D-08 -9.6801689D-09 4.6847184D-09 -2.3898286D-09 1.1228555D-09 4.3442540D-10 2 -1.4397629D-07 5.7779646D-08 -2.7962289D-08 1.4264312D-08 -6.7020217D-09 -2.5929126D-09 3 4.6321566D-07 -1.8588961D-07 8.9959800D-08 -4.5889902D-08 2.1561002D-08 8.3414672D-09 4 -1.0839199D-06 4.3495941D-07 -2.1049132D-07 1.0737038D-07 -5.0446482D-08 -1.9516305D-08 5 2.0601217D-06 -8.2662297D-07 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7.6868950D-06 3.1924231D-06 62 3.6206520D-05 1.9549613D-05 7.3567072D-06 63 7.9742579D-05 4.3246743D-05 1.7224445D-05 64 1.8917742D-04 1.0249112D-04 3.9486032D-05 65 4.2180697D-04 2.2920867D-04 9.0097760D-05 66 9.5137014D-04 5.1811876D-04 2.0137867D-04 67 2.0434885D-03 1.1180488D-03 4.3810966D-04 68 4.2101691D-03 2.3177539D-03 9.0521379D-04 69 7.9821397D-03 4.4375561D-03 1.7420522D-03 70 1.3772297D-02 7.7720379D-03 3.0537049D-03 71 2.0162434D-02 1.1448365D-02 4.5114847D-03 72 2.3943206D-02 1.3373970D-02 5.2457972D-03 73 2.1003050D-02 1.0346360D-02 3.9240301D-03 74 1.1666672D-02 4.0883781D-04 -5.6545518D-04 75 3.7151163D-03 -9.3630125D-03 -4.8661494D-03 76 5.7687834D-04 -1.2639777D-02 -6.4390681D-03 77 4.3970514D-05 -8.6559102D-03 -3.9213417D-03 78 3.8385835D-06 -3.1470859D-03 1.0962412D-03 79 4.6829987D-07 -5.9690493D-04 4.2754448D-03 80 -1.7774679D-07 -4.2605312D-05 4.4588991D-03 81 9.3799879D-08 -6.1052576D-06 2.7437042D-03 82 -5.0250536D-08 2.7011909D-06 1.1140961D-03 83 3.6760287D-08 -1.2684046D-06 2.9653641D-04 84 -1.7123996D-08 9.5900931D-07 5.3048324D-05 85 1.0233302D-08 -5.0567516D-07 6.0284966D-06 86 -4.9288973D-09 3.0841350D-07 1.4138485D-06 87 2.2974654D-09 -1.7232977D-07 -2.4261927D-07 88 -8.7734644D-10 9.3440511D-08 1.7881851D-07 89 2.0393933D-10 -4.6907936D-08 -9.0780633D-08 90 4.7952764D-11 2.0583301D-08 4.0270992D-08 91 -8.0464624D-11 -6.9983341D-09 -1.3684513D-08 92 3.3178431D-11 1.3645867D-09 2.6348691D-09 4F- -9.1940229D+00 ------------ 1 9.3416415D-09 2 -1.9256691D-08 3 4.3104158D-08 4 -4.2742307D-08 5 8.2367864D-08 6 -3.1662084D-08 7 1.4803915D-07 8 7.8945211D-08 9 3.7988575D-07 10 5.7298407D-07 11 1.4130751D-06 12 2.8692462D-06 13 6.5211700D-06 14 1.4731843D-05 15 3.4462964D-05 16 8.2174257D-05 17 1.9771644D-04 18 4.7559943D-04 19 1.1289502D-03 20 2.6514904D-03 21 6.1047020D-03 22 1.3353966D-02 23 2.6815131D-02 24 4.9876806D-02 25 8.6234440D-02 26 1.3205029D-01 27 1.7434797D-01 28 2.0175491D-01 29 2.0368729D-01 30 1.7332257D-01 31 1.2180983D-01 32 6.9446578D-02 33 3.0675193D-02 34 9.8721218D-03 35 2.2391062D-03 36 3.9238182D-04 37 6.7953564D-05 38 1.4109345D-05 39 8.7296438D-07 40 1.1977293D-06 41 -6.2733369D-07 42 3.9302155D-07 43 -2.0806659D-07 44 9.2315518D-08 45 -2.7376334D-08 46 4.3316078D-09 47 1.6889897D-09 48 -1.9579386D-09 49 5.0860125D-09 50 -5.4999352D-10 51 9.1939764D-09 52 1.1289460D-08 53 2.7061642D-08 54 5.8414477D-08 55 1.1579882D-07 56 2.6156992D-07 57 5.3791648D-07 58 1.1932318D-06 59 2.5399390D-06 60 5.5783751D-06 61 1.2052457D-05 62 2.6233185D-05 63 5.6160321D-05 64 1.1830697D-04 65 2.4208431D-04 66 4.8437849D-04 67 9.4174633D-04 68 1.7294300D-03 69 2.9022988D-03 70 4.4950916D-03 71 6.4552543D-03 72 8.1981764D-03 73 8.9678152D-03 74 8.5912972D-03 75 7.1769141D-03 76 5.0513951D-03 77 2.9356438D-03 78 1.3836461D-03 79 5.0503989D-04 80 1.3415102D-04 81 2.5000841D-05 82 3.5313069D-06 83 4.5999429D-07 84 5.5611106D-08 85 -1.0978694D-08 86 -5.3089172D-09 87 -4.6822404D-09 88 -3.4210410D-09 89 6.0593184D-10 90 -2.4589965D-09 91 1.0735503D-09 92 -8.1117049D-10 4F+ -8.9283130D+00 ------------ 1 3.2896766D-10 2 -4.7714843D-10 3 1.4813669D-09 4 -2.5069610D-10 5 4.0025448D-09 6 5.6638404D-09 7 1.7613858D-08 8 4.4637510D-08 9 1.1163137D-07 10 3.0091653D-07 11 7.6556828D-07 12 2.0447371D-06 13 5.3162174D-06 14 1.4088216D-05 15 3.6880085D-05 16 9.6524858D-05 17 2.4778916D-04 18 6.2174330D-04 19 1.5151506D-03 20 3.6058246D-03 21 8.2494332D-03 22 1.7547111D-02 23 3.4193395D-02 24 6.2017039D-02 25 1.0234336D-01 26 1.4711981D-01 27 1.8422563D-01 28 2.0390766D-01 29 1.9487718D-01 30 1.5586347D-01 31 1.0306673D-01 32 5.5032380D-02 33 2.2544550D-02 34 6.7010782D-03 35 1.4371768D-03 36 2.5006327D-04 37 4.8056514D-05 38 6.4812870D-06 39 2.1552606D-06 40 -8.5297997D-07 41 6.3940608D-07 42 -4.5415129D-07 43 2.7279040D-07 44 -1.3794832D-07 45 4.9866458D-08 46 -9.4587201D-09 47 5.2043207D-10 48 -3.9064781D-10 49 1.5268929D-09 50 1.2488198D-09 51 3.7713339D-09 52 1.0264403D-08 53 1.8720931D-08 54 5.2043790D-08 55 1.0567636D-07 56 2.6160137D-07 57 5.7126708D-07 58 1.3345658D-06 59 2.9799118D-06 60 6.7759268D-06 61 1.5103920D-05 62 3.3533570D-05 63 7.2672359D-05 64 1.5338313D-04 65 3.1342152D-04 66 6.2404519D-04 67 1.1919290D-03 68 2.1119604D-03 69 3.4226163D-03 70 5.1584758D-03 71 7.0688426D-03 72 8.4308679D-03 73 8.7543626D-03 74 8.0329986D-03 75 6.3636302D-03 76 4.2181406D-03 77 2.3114582D-03 78 1.0227153D-03 79 3.4716497D-04 80 8.5503148D-05 81 1.5194886D-05 82 2.1902564D-06 83 3.4903424D-07 84 3.8801257D-08 85 1.0874227D-08 86 -3.6218703D-09 87 2.2591902D-09 88 -1.3355784D-09 89 6.7006280D-10 90 -2.8368720D-10 91 8.6356283D-11 92 -1.3919781D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.310199284587D+05 0.109174164731D+03 0.150429564685D-01 0.315302296528D-03 0.848185809965D-05 0.278744625126D-06 2 0.465877936695D+04 0.272412804094D+02 0.624983568535D-01 0.469406088979D-02 0.403186883614D-03 0.390740649448D-04 3 0.108518596446D+04 0.997999091837D+01 0.162320490393D+00 0.303037343041D-01 0.622668970937D-02 0.139454434943D-02 4 0.284464791542D+03 0.424143007469D+01 0.356249600499D+00 0.143307091470D+00 0.626496939084D-01 0.294965984851D-01 5 0.635421736018D+02 0.178943758264D+01 0.775845368410D+00 0.672785557222D+00 0.633130383123D+00 0.642177825656D+00 6 0.968382070276D+01 0.676253075622D+00 0.192062101791D+01 0.416459983622D+01 0.100050123320D+02 0.265451806159D+02 P- 1 0.147158119282D+04 0.271497971532D+02 0.510969256361D-01 0.328667380996D-02 0.253951039164D-03 0.230367826899D-04 2 0.352657267706D+03 0.987607170788D+01 0.153247618184D+00 0.274783046244D-01 0.548210662087D-02 0.120380530386D-02 3 0.913916735670D+02 0.413010778779D+01 0.356435078622D+00 0.144595547256D+00 0.640870745803D-01 0.307550104215D-01 4 0.192605603439D+02 0.167666698071D+01 0.818047945885D+00 0.751937461696D+00 0.754607772476D+00 0.821971168859D+00 5 0.241774444297D+01 0.574975519213D+00 0.224158098401D+01 0.573116794620D+01 0.164431780367D+02 0.527632289975D+02 P+ 1 0.608518460961D+03 0.210718201941D+02 0.604836542910D-01 0.445758197807D-02 0.388232595869D-03 0.390806618072D-04 2 0.148491644381D+03 0.828586969419D+01 0.170188466017D+00 0.336747229230D-01 0.739341480335D-02 0.178182563071D-02 3 0.392960855682D+02 0.360298203268D+01 0.390055159007D+00 0.172868873863D+00 0.836741641218D-01 0.438443522986D-01 4 0.837312246922D+01 0.148848215213D+01 0.897287661378D+00 0.904585907061D+00 0.996671249274D+00 0.119371663899D+01 5 0.969683878182D+00 0.492727478311D+00 0.258233601078D+01 0.764876713852D+01 0.256133345757D+02 0.966301568843D+02 D- 1 0.838650929580D+02 0.816760233045D+01 0.147634455596D+00 0.255892419270D-01 0.510930353461D-02 0.115849363528D-02 2 0.210821764926D+02 0.340821978218D+01 0.391268482707D+00 0.176583739632D+00 0.883775938727D-01 0.485957495010D-01 3 0.367905429871D+01 0.124366614760D+01 0.105622162367D+01 0.127642812514D+01 0.172548815176D+01 0.260266147062D+01 D+ 1 0.754804473637D+02 0.782526542109D+01 0.152730815011D+00 0.272591657598D-01 0.558935425247D-02 0.129931126494D-02 2 0.189822091265D+02 0.328910632514D+01 0.401999497847D+00 0.186164458573D+00 0.955728867804D-01 0.538922690263D-01 3 0.328526487960D+01 0.119885193599D+01 0.109005052668D+01 0.135973145258D+01 0.189895868662D+01 0.296268337540D+01 F- 1 0.108316790452D+02 0.297583713957D+01 0.403306509937D+00 0.192252542467D+00 0.106923635481D+00 0.685996943084D-01 F+ 1 0.104777363612D+02 0.293089499754D+01 0.408940857642D+00 0.197529798796D+00 0.111284459383D+00 0.723180784482D-01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 **********************************************************************************************************************************