********************************************************************************************************************************** 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 89 89 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment ACTINIUM [RN]7S(2)6D(1), 2D, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 89.00000 MASS NUMBER 227.00000 NUCLEAR RADIUS (COMPUTED) 0.13832050D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 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OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 0 0 NUMBER OF OPEN SHELL CONFG 2 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2 0.0 0.0 0.0 0.0 1.0 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- 0.000000000000 P+ 0.000000000000 D- 0.400000000000 D+ 0.600000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.400000000000000D+00 2 0.600000000000000D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -22682.55048453 eone -38347.10348024 etwo 15664.55299571 Rewinding file 20 etot -22865.15301458 eone -26022.67754976 etwo 3157.52453517 Rewinding file 20 etot -25537.39298088 eone -36501.61142751 etwo 10964.21844662 Rewinding file 20 etot -25753.09946651 eone -34943.10692239 etwo 9190.00745588 Rewinding file 20 etot -25761.73244703 eone -35075.00913417 etwo 9313.27668714 Rewinding file 20 etot -25762.18760594 eone -34997.69454101 etwo 9235.50693508 Rewinding file 20 etot -25762.22105651 eone -35010.06904093 etwo 9247.84798443 Rewinding file 20 etot -25762.22531812 eone -35005.33441130 etwo 9243.10909319 Rewinding file 20 etot -25762.22647558 eone -35006.10599123 etwo 9243.87951565 Rewinding file 20 etot -25762.22685178 eone -35005.71793438 etwo 9243.49108259 Rewinding file 20 etot -25762.22698485 eone -35005.69147482 etwo 9243.46448997 Rewinding file 20 etot -25762.22703278 eone -35005.62477403 etwo 9243.39774126 Rewinding file 20 etot -25762.22705024 eone -35005.59605745 etwo 9243.36900721 Rewinding file 20 etot -25762.22705663 eone -35005.57580654 etwo 9243.34874991 Rewinding file 20 etot -25762.22705898 eone -35005.56402855 etwo 9243.33696957 Rewinding file 20 etot -25762.22705984 eone -35005.55681292 etwo 9243.32975308 Rewinding file 20 etot -25762.22706016 eone -35005.55232224 etwo 9243.32526208 Rewinding file 20 etot -25762.22706028 eone -35005.54958881 etwo 9243.32252853 Rewinding file 20 etot -25762.22706032 eone -35005.54806289 etwo 9243.32100257 Rewinding file 20 etot -25762.22706033 eone -35005.54702219 etwo 9243.31996186 Rewinding file 20 etot -25762.22706034 eone -35005.54637315 etwo 9243.31931281 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 ACTINIUM [RN]7S(2)6D(1), 2D, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 89.00000 NUCLEAR RADIUS 0.13832050D-03 MASS NUMBER 227.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 0 0 ENERGIES TOTAL -0.25762227060340E+05 MASS -0.25743356037940D+05 KINETIC 0.56716236745402D+05 POTNTAL -0.56735107767803D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.819D-04 VCTR(SMAL) 0.116D-06 TOTL ENRGY 0.603D-08 D(LL)-MTRX 0.159D-03 D(SL)-MTRX 0.173D-05 D(SS)-MTRX 0.354D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -3.9511470D+03 -7.3534732D+02 -1.8632217D+02 -4.7915191D+01 -1.0782690D+01 -1.8513297D+00 -1.9056967D-01 ------------ ------------ ------------ ------------ 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5.8486010D-07 -7.7671544D-07 2.1850397D-03 -4.3956598D-04 62 -3.3143423D-07 8.9615160D-07 6.3474966D-04 4.9364583D-04 63 2.0513613D-07 -8.9332328D-08 9.3209034D-05 1.0182882D-03 64 -1.1737967D-07 1.7972108D-07 1.1439974D-05 1.1253669D-03 65 6.8546550D-08 -8.0540854D-08 -7.7012762D-07 9.4260702D-04 66 -3.8862508D-08 5.2101950D-08 1.1391828D-06 6.3626124D-04 67 2.1630462D-08 -2.8392535D-08 -5.2854487D-07 3.3517094D-04 68 -1.1458391D-08 1.6392990D-08 3.3716090D-07 1.1606463D-04 69 5.6410752D-09 -8.3685279D-09 -1.5993019D-07 2.0001530D-05 70 -2.4127848D-09 3.8738868D-09 7.1610408D-08 9.5641566D-07 71 7.9363059D-10 -1.4031841D-09 -2.4077669D-08 3.1543307D-08 72 -1.4772916D-10 2.9748678D-10 4.5977647D-09 -4.8454257D-09 4F- -1.2438175D+01 ------------ 1 -1.0751610D-05 2 2.0347260D-05 3 -5.0363649D-05 4 3.8555411D-05 5 -1.1423591D-04 6 -2.9243123D-05 7 -3.3523315D-04 8 -5.2503496D-04 9 -1.5158199D-03 10 -3.2714613D-03 11 -7.7256663D-03 12 -1.6351439D-02 13 -3.2440785D-02 14 -5.9350290D-02 15 -1.0038620D-01 16 -1.4778171D-01 17 -1.8818693D-01 18 -2.0966338D-01 19 -1.9981674D-01 20 -1.5681721D-01 21 -9.9837879D-02 22 -4.9330533D-02 23 -1.7752300D-02 24 -4.2906854D-03 25 -7.4563311D-04 26 -6.6244376D-05 27 -3.2560873D-05 28 2.0419205D-05 29 -1.3791199D-05 30 1.3021542D-05 31 -8.3278130D-06 32 6.2986297D-06 33 -3.6187635D-06 34 1.9212466D-06 35 -7.1316262D-07 36 1.4931397D-07 37 -3.0723215D-06 38 3.4602073D-06 39 -1.0392942D-05 40 7.1090242D-07 41 -2.3582212D-05 42 -2.6713421D-05 43 -7.8570658D-05 44 -1.4590461D-04 45 -3.1189297D-04 46 -6.0896413D-04 47 -1.1827727D-03 48 -2.1259001D-03 49 -3.5058157D-03 50 -5.3544274D-03 51 -7.5113051D-03 52 -9.1788458D-03 53 -9.6777168D-03 54 -8.9303931D-03 55 -7.0388707D-03 56 -4.5713268D-03 57 -2.4046870D-03 58 -9.8325842D-04 59 -2.9128443D-04 60 -5.8561591D-05 61 -7.7654962D-06 62 -8.1161164D-07 63 5.9639312D-08 64 -2.8949219D-08 65 8.9635668D-08 66 -4.2693557D-08 67 5.1163391D-08 68 -3.0021808D-08 69 2.2645670D-08 70 -1.0511786D-08 71 4.3675956D-09 72 -4.4870950D-10 4F+ -1.2105067D+01 ------------ 1 -4.4045542D-06 2 6.2310494D-06 3 -2.2203998D-05 4 2.7929944D-06 5 -7.3023862D-05 6 -9.5987101D-05 7 -3.4670093D-04 8 -7.5949261D-04 9 -1.9465021D-03 10 -4.5030131D-03 11 -1.0272245D-02 12 -2.1347038D-02 13 -4.1070925D-02 14 -7.3229237D-02 15 -1.1721268D-01 16 -1.6219428D-01 17 -1.9658077D-01 18 -2.0847125D-01 19 -1.8634595D-01 20 -1.3689848D-01 21 -8.1266847D-02 22 -3.7001003D-02 23 -1.2109827D-02 24 -2.6851121D-03 25 -4.3054722D-04 26 -4.4441294D-05 27 -1.1047631D-05 28 8.4586118D-06 29 -3.5670382D-06 30 4.9733738D-06 31 -2.5362808D-06 32 2.2478334D-06 33 -1.1663823D-06 34 6.4727966D-07 35 -2.3027594D-07 36 4.7977115D-08 37 -3.0658829D-06 38 3.2897703D-06 39 -1.1024716D-05 40 -5.5921820D-07 41 -2.7685115D-05 42 -3.5489838D-05 43 -9.9500132D-05 44 -1.8906475D-04 45 -4.0087764D-04 46 -7.8056120D-04 47 -1.4829898D-03 48 -2.5699968D-03 49 -4.1102924D-03 50 -6.0925159D-03 51 -8.0963116D-03 52 -9.2955955D-03 53 -9.3416752D-03 54 -8.2137410D-03 55 -6.0853569D-03 56 -3.7053158D-03 57 -1.8225627D-03 58 -6.8777615D-04 59 -1.8641347D-04 60 -3.4326899D-05 61 -4.5018597D-06 62 -4.2901433D-07 63 -4.9058694D-08 64 2.6700404D-08 65 7.0390876D-10 66 6.7509917D-09 67 1.2128533D-09 68 -2.9781274D-10 69 1.3315594D-09 70 -8.4784059D-10 71 4.4688175D-10 72 -1.1256796D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.355965197242D+05 0.115578217348D+03 0.143322534893D-01 0.287324420759D-03 0.740855657729D-05 0.233685518752D-06 2 0.549379009468D+04 0.290295982120D+02 0.594301766276D-01 0.425380843728D-02 0.348487905322D-03 0.322290852707D-04 3 0.128903731393D+04 0.106084461124D+02 0.154440286372D+00 0.274548611495D-01 0.537231521844D-02 0.114580281971D-02 4 0.343412712220D+03 0.452356924228D+01 0.337306131499D+00 0.128496538170D+00 0.531696928509D-01 0.236766267555D-01 5 0.812601547147D+02 0.195080075826D+01 0.719307063788D+00 0.577780373343D+00 0.502401734465D+00 0.469379955048D+00 6 0.155102089544D+02 0.807708065048D+00 0.162626231170D+01 0.295469868151D+01 0.585698703766D+01 0.126008056232D+02 7 0.157986314721D+01 0.271656556868D+00 0.460140659714D+01 0.239911394969D+02 0.139502674090D+03 0.900077655136D+03 P- 1 0.174324588202D+04 0.289398842336D+02 0.483953531696D-01 0.295890804186D-02 0.217699507422D-03 0.188558451175D-04 2 0.422246680798D+03 0.105038348950D+02 0.145526212386D+00 0.248060299255D-01 0.470561038925D-02 0.982518931049D-03 3 0.111361787631D+03 0.441213884573D+01 0.336621846803D+00 0.128995190937D+00 0.539688283345D-01 0.244243974839D-01 4 0.250747124500D+02 0.184063890932D+01 0.752800285404D+00 0.635840405123D+00 0.584297462382D+00 0.580220102036D+00 5 0.426734247074D+01 0.716430432618D+00 0.181941730003D+01 0.372277844463D+01 0.838761611067D+01 0.207384373749D+02 P+ 1 0.659168772350D+03 0.219192610525D+02 0.581765390827D-01 0.412513634472D-02 0.345712440478D-03 0.334875260177D-04 2 0.162607109934D+03 0.866113733404D+01 0.163113936566D+00 0.309448177036D-01 0.651305784800D-02 0.150425503007D-02 3 0.438813147869D+02 0.380043683531D+01 0.370917523231D+00 0.156312979615D+00 0.718804702713D-01 0.357401179453D-01 4 0.100533430430D+02 0.162239818333D+01 0.828423425752D+00 0.769630789656D+00 0.778261330581D+00 0.851064505648D+00 5 0.165732969095D+01 0.625084556505D+00 0.204931736080D+01 0.473312425095D+01 0.120877895771D+02 0.340556384504D+02 D- 1 0.918748540153D+02 0.854349037812D+01 0.141182410060D+00 0.234001019204D-01 0.446667688767D-02 0.967879667169D-03 2 0.236706206224D+02 0.360989461290D+01 0.369856177216D+00 0.157691019435D+00 0.744379975431D-01 0.385267895499D-01 3 0.464507625895D+01 0.139506436555D+01 0.944790320987D+00 0.101443260948D+01 0.120514980379D+01 0.157664448400D+01 4 0.372478497918D+00 0.374527625856D+00 0.342841315666D+01 0.139101935359D+02 0.659023343412D+02 0.361586305188D+03 D+ 1 0.820096160042D+02 0.815833800066D+01 0.146430639161D+00 0.250450964393D-01 0.491888451181D-02 0.109467858928D-02 2 0.211529450430D+02 0.347575534028D+01 0.380557345027D+00 0.166707817877D+00 0.808197392826D-01 0.429440683369D-01 3 0.413732060590D+01 0.134552459265D+01 0.973772823462D+00 0.107728978855D+01 0.131900293497D+01 0.177914358002D+01 4 0.326099729266D+00 0.359241439483D+00 0.355569165372D+01 0.149304417790D+02 0.730604703755D+02 0.413235448310D+03 F- 1 0.123149489734D+02 0.318058713745D+01 0.375341756743D+00 0.165567915162D+00 0.847051982602D-01 0.496889801762D-01 F+ 1 0.118900172770D+02 0.313019737591D+01 0.380771563616D+00 0.170244885192D+00 0.882385867783D-01 0.524265868081D-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 90 90 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment THORIUM [RN]7S(2)6D(2), 3F, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 90.00000 MASS NUMBER 232.00000 NUCLEAR RADIUS (COMPUTED) 0.13922734D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 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22 0.2881591700D+01 0.1000000000D+01 0.1000000000D+01 23 0.1978403400D+01 0.1000000000D+01 0.1000000000D+01 24 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 0 0 NUMBER OF OPEN SHELL CONFG 3 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2 0.0 0.0 0.0 1.0 1.0 0.0 0.0 3 0.0 0.0 0.0 0.0 2.0 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- 0.000000000000 P+ 0.000000000000 D- 0.800000000000 D+ 1.200000000000 F- 0.000000000000 F+ 0.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.133333333333333D+00 2 0.533333333333333D+00 3 0.333333333333333D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -23358.14594354 eone -39405.96101725 etwo 16047.81507371 Rewinding file 20 etot -23515.49904224 eone -26745.09775330 etwo 3229.59871106 Rewinding file 20 etot -26279.34394492 eone -37521.01885600 etwo 11241.67491108 Rewinding file 20 etot -26501.80102207 eone -35936.75087605 etwo 9434.94985398 Rewinding file 20 etot -26510.31912382 eone -36049.44888144 etwo 9539.12975762 Rewinding file 20 etot -26510.71653425 eone -35978.99080930 etwo 9468.27427506 Rewinding file 20 etot -26510.74242238 eone -35990.44233172 etwo 9479.69990934 Rewinding file 20 etot -26510.74612132 eone -35986.70413691 etwo 9475.95801559 Rewinding file 20 etot -26510.74716290 eone -35987.31040803 etwo 9476.56324514 Rewinding file 20 etot -26510.74750231 eone -35986.99743083 etwo 9476.24992852 Rewinding file 20 etot -26510.74762052 eone -35986.96747103 etwo 9476.21985051 Rewinding file 20 etot -26510.74766242 eone -35986.91221436 etwo 9476.16455194 Rewinding file 20 etot -26510.74767740 eone -35986.88761813 etwo 9476.13994072 Rewinding file 20 etot -26510.74768279 eone -35986.87071396 etwo 9476.12303117 Rewinding file 20 etot -26510.74768474 eone -35986.86099587 etwo 9476.11331114 Rewinding file 20 etot -26510.74768544 eone -35986.85502412 etwo 9476.10733868 Rewinding file 20 etot -26510.74768569 eone -35986.85144561 etwo 9476.10375991 Rewinding file 20 etot -26510.74768579 eone -35986.84927480 etwo 9476.10158901 Rewinding file 20 etot -26510.74768582 eone -35986.84796858 etwo 9476.10028276 Rewinding file 20 etot -26510.74768583 eone -35986.84719370 etwo 9476.09950787 Rewinding file 20 etot -26510.74768584 eone -35986.84670123 etwo 9476.09901539 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 THORIUM [RN]7S(2)6D(2), 3F, 28s21p15d gaussian nucleus comment no substitution NUCLEAR CHARGE 90.00000 NUCLEAR RADIUS 0.13922734D-03 MASS NUMBER 232.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 0 0 ENERGIES TOTAL -0.26510747685836E+05 MASS -0.26489824620129D+05 KINETIC 0.58533060128740D+05 POTNTAL -0.58553983194446D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.479D-04 VCTR(SMAL) 0.999D-07 TOTL ENRGY 0.439D-08 D(LL)-MTRX 0.106D-03 D(SL)-MTRX 0.828D-06 D(SS)-MTRX 0.392D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.0585305D+03 -7.5856986D+02 -1.9311505D+02 -5.0194843D+01 -1.1568212D+01 -2.0659915D+00 -2.0944777D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -1.9210837D-08 7.8778715D-09 -3.8467764D-09 2.0011981D-09 -9.8505270D-10 4.4028714D-10 1.4444464D-10 2 1.1607930D-07 -4.7600424D-08 2.3238487D-08 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-1.4084528D-07 -1.2453849D-07 7.8816279D-06 1.2642994D-03 65 8.2729557D-08 9.9519018D-08 -5.9318323D-07 9.2560181D-04 66 -4.7082713D-08 -4.9150554D-08 1.0426661D-06 5.3830376D-04 67 2.6507683D-08 3.0261792D-08 -3.9317009D-07 2.3175819D-04 68 -1.4193548D-08 -1.4782261D-08 2.8171408D-07 5.8875956D-05 69 7.1015377D-09 7.2655095D-09 -1.3003424D-07 6.4209236D-06 70 -3.1056185D-09 -2.9559098D-09 5.7991868D-08 8.3675108D-08 71 1.0539227D-09 9.0413034D-10 -1.9503393D-08 2.4042329D-08 72 -2.0527790D-10 -1.4860409D-10 3.7238873D-09 -4.6702687D-09 4F- -1.3534937D+01 ------------ 1 -1.1728220D-05 2 2.2199006D-05 3 -5.4924145D-05 4 4.2099118D-05 5 -1.2446668D-04 6 -3.1392779D-05 7 -3.6398406D-04 8 -5.6713896D-04 9 -1.6377666D-03 10 -3.5259045D-03 11 -8.3019201D-03 12 -1.7456599D-02 13 -3.4440404D-02 14 -6.2724649D-02 15 -1.0516786D-01 16 -1.5284891D-01 17 -1.9240350D-01 18 -2.1151303D-01 19 -1.9735013D-01 20 -1.5065572D-01 21 -9.2599468D-02 22 -4.3416349D-02 23 -1.4508673D-02 24 -3.1632188D-03 25 -5.0331675D-04 26 -2.2099442D-05 27 -2.4351178D-05 28 2.4856486D-05 29 -1.3394127D-05 30 1.4418927D-05 31 -8.6502894D-06 32 6.7356419D-06 33 -3.8378400D-06 34 2.0265468D-06 35 -7.5400421D-07 36 1.5614423D-07 37 -3.3600391D-06 38 3.7896192D-06 39 -1.1358698D-05 40 8.1366859D-07 41 -2.5710272D-05 42 -2.8963667D-05 43 -8.5270277D-05 44 -1.5777884D-04 45 -3.3689914D-04 46 -6.5650118D-04 47 -1.2709644D-03 48 -2.2699966D-03 49 -3.7220022D-03 50 -5.6592100D-03 51 -7.8691772D-03 52 -9.4940357D-03 53 -9.8945947D-03 54 -9.0094297D-03 55 -6.9517707D-03 56 -4.3917440D-03 57 -2.2300080D-03 58 -8.6537187D-04 59 -2.3773476D-04 60 -4.3235313D-05 61 -4.9992245D-06 62 -4.2940810D-07 63 1.4462781D-07 64 -1.8138035D-08 65 1.0475687D-07 66 -4.6492682D-08 67 5.7031229D-08 68 -3.3521333D-08 69 2.5037383D-08 70 -1.1839872D-08 71 4.9037436D-09 72 -5.7564610D-10 4F+ -1.3176823D+01 ------------ 1 -4.8043428D-06 2 6.8054534D-06 3 -2.4207204D-05 4 3.1289899D-06 5 -7.9443681D-05 6 -1.0385266D-04 7 -3.7549414D-04 8 -8.1971543D-04 9 -2.0993151D-03 10 -4.8443904D-03 11 -1.1003227D-02 12 -2.2722963D-02 13 -4.3524515D-02 14 -7.7140942D-02 15 -1.2213179D-01 16 -1.6698230D-01 17 -2.0023089D-01 18 -2.0899502D-01 19 -1.8242781D-01 20 -1.3018557D-01 21 -7.4316728D-02 22 -3.1920024D-02 23 -9.6393896D-03 24 -1.9231678D-03 25 -2.7685036D-04 26 -1.6587645D-05 27 -4.0639197D-06 28 1.0755660D-05 29 -2.3304553D-06 30 5.4021719D-06 31 -2.2617775D-06 32 2.2482058D-06 33 -1.1298687D-06 34 6.2749435D-07 35 -2.2580430D-07 36 4.6610519D-08 37 -3.3357785D-06 38 3.5822060D-06 39 -1.1992466D-05 40 -5.8514733D-07 41 -3.0074896D-05 42 -3.8414483D-05 43 -1.0769208D-04 44 -2.0403908D-04 45 -4.3226167D-04 46 -8.3973414D-04 47 -1.5884550D-03 48 -2.7355904D-03 49 -4.3558641D-03 50 -6.4183072D-03 51 -8.4363614D-03 52 -9.5701828D-03 53 -9.5153248D-03 54 -8.2346669D-03 55 -5.9575520D-03 56 -3.5237377D-03 57 -1.6667151D-03 58 -5.9337125D-04 59 -1.4836415D-04 60 -2.4611088D-05 61 -2.8717881D-06 62 -1.8902616D-07 63 4.7790046D-09 64 3.8072124D-08 65 8.7339924D-09 66 7.1283757D-09 67 3.1516567D-09 68 -9.7101916D-10 69 1.8289597D-09 70 -1.0994520D-09 71 5.3681699D-10 72 -1.3225517D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.372775772053D+05 0.117806186691D+03 0.141036800182D-01 0.278611351664D-03 0.708426805821D-05 0.220461524295D-06 2 0.580709429840D+04 0.296561754911D+02 0.584456176587D-01 0.411719946636D-02 0.332061949680D-03 0.302390760909D-04 3 0.136571273667D+04 0.108268204514D+02 0.151924961191D+00 0.265753164486D-01 0.511717590653D-02 0.107396116423D-02 4 0.365713846704D+03 0.462099413698D+01 0.331315760460D+00 0.123982681369D+00 0.503866220676D-01 0.220319499001D-01 5 0.880409876562D+02 0.200568801873D+01 0.702139498917D+00 0.550408270233D+00 0.466745997022D+00 0.424882681408D+00 6 0.176244844531D+02 0.846197425007D+00 0.155902930468D+01 0.271286694915D+01 0.514145017283D+01 0.105554996812D+02 7 0.193675603050D+01 0.291811715422D+00 0.430630770056D+01 0.210229561619D+02 0.114473481086D+03 0.691874063585D+03 P- 1 0.184671423934D+04 0.295686111282D+02 0.475269567284D-01 0.285729890336D-02 0.206843379156D-03 0.176486860042D-04 2 0.448871084200D+03 0.107223048418D+02 0.143062491369D+00 0.239823895002D-01 0.447439564529D-02 0.918869557794D-03 3 0.119047139892D+03 0.450961522086D+01 0.330370639058D+00 0.124260185914D+00 0.510164726155D-01 0.226503890760D-01 4 0.273403158957D+02 0.189645830269D+01 0.733162224762D+00 0.602873370515D+00 0.538812253052D+00 0.519723504083D+00 5 0.492505693802D+01 0.755601401750D+00 0.173256142451D+01 0.337156108420D+01 0.720913383118D+01 0.168784152103D+02 P+ 1 0.676642784157D+03 0.222036389248D+02 0.574423985075D-01 0.402208352601D-02 0.332871873696D-03 0.318420868982D-04 2 0.167511905034D+03 0.878735977231D+01 0.160871354048D+00 0.301036589841D-01 0.624942064523D-02 0.142349362394D-02 3 0.454893959445D+02 0.386699693453D+01 0.364905304682D+00 0.151286182514D+00 0.684223505675D-01 0.334476473284D-01 4 0.106512556463D+02 0.166720423031D+01 0.807818941495D+00 0.731475481774D+00 0.720123418449D+00 0.765576492677D+00 5 0.186440106146D+01 0.659048485208D+00 0.194992576412D+01 0.427887340779D+01 0.103580132734D+02 0.275927273293D+02 D- 1 0.946542639119D+02 0.866984811275D+01 0.139141647755D+00 0.227283625454D-01 0.427541526507D-02 0.912871061603D-03 2 0.245782881088D+02 0.367779528828D+01 0.363184571014D+00 0.152029031444D+00 0.704253800235D-01 0.357475563353D-01 3 0.498837141283D+01 0.144487828405D+01 0.913535670203D+00 0.947075469725D+00 0.108368642356D+01 0.136163960004D+01 4 0.487480485740D+00 0.423343542621D+00 0.303489297254D+01 0.108082038596D+02 0.445954944515D+02 0.212070210210D+03 D+ 1 0.842516309416D+02 0.826960506854D+01 0.144440657157D+00 0.243654625383D-01 0.471895972479D-02 0.103543236617D-02 2 0.219070294835D+02 0.353832291975D+01 0.373882611168D+00 0.160876683287D+00 0.765691423326D-01 0.399170813601D-01 3 0.443713013141D+01 0.139350641000D+01 0.941385249204D+00 0.100530383939D+01 0.118509815523D+01 0.153456428222D+01 4 0.422936381752D+00 0.404483283207D+00 0.316206677355D+01 0.117253204019D+02 0.503467570572D+02 0.248957099861D+03 F- 1 0.128277045221D+02 0.324835786400D+01 0.366949816794D+00 0.157990405417D+00 0.787611981363D-01 0.449442520994D-01 F+ 1 0.123767464094D+02 0.319602296454D+01 0.372328377164D+00 0.162504533842D+00 0.820788168174D-01 0.474406084977D-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 91 91 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment PROTOACTINIUM [RN]7S(2)6D(1)5F(2),4J, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 91.00000 MASS NUMBER 231.00000 NUCLEAR RADIUS (COMPUTED) 0.13904702D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 NUMBER OF OPEN SHELL CONFG 6 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 2.0 0.0 2 0.0 0.0 0.0 1.0 0.0 1.0 1.0 3 0.0 0.0 0.0 1.0 0.0 0.0 2.0 4 0.0 0.0 0.0 0.0 1.0 2.0 0.0 5 0.0 0.0 0.0 0.0 1.0 1.0 1.0 6 0.0 0.0 0.0 0.0 1.0 0.0 2.0 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- 0.400000000000 D+ 0.600000000000 F- 0.857142857143 F+ 1.142857142857 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.659340659340659D-01 2 0.210989010989011D+00 3 0.123076923076923D+00 4 0.989010989010989D-01 5 0.316483516483516D+00 6 0.184615384615385D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -23994.83840590 eone -40585.70328981 etwo 16590.86488391 Rewinding file 20 etot -24150.65314670 eone -27445.92990934 etwo 3295.27676264 Rewinding file 20 etot -27026.16016785 eone -38646.15521648 etwo 11619.99504863 Rewinding file 20 etot -27262.94887636 eone -36912.30156649 etwo 9649.35269013 Rewinding file 20 etot -27273.57061160 eone -37108.36919937 etwo 9834.79858777 Rewinding file 20 etot -27274.09874051 eone -36987.77186024 etwo 9713.67311973 Rewinding file 20 etot -27274.18214159 eone -37032.24766998 etwo 9758.06552839 Rewinding file 20 etot -27274.19639747 eone -37013.43563174 etwo 9739.23923427 Rewinding file 20 etot -27274.19912524 eone -37019.65870235 etwo 9745.45957712 Rewinding file 20 etot -27274.19975313 eone -37017.09922104 etwo 9742.89946791 Rewinding file 20 etot -27274.19993067 eone -37017.81974062 etwo 9743.61980994 Rewinding file 20 etot -27274.19998770 eone -37017.46523653 etwo 9743.26524882 Rewinding file 20 etot -27274.20000730 eone -37017.52899249 etwo 9743.32898518 Rewinding file 20 etot -27274.20001422 eone -37017.47123405 etwo 9743.27121982 Rewinding file 20 etot -27274.20001671 eone -37017.47013535 etwo 9743.27011865 Rewinding file 20 etot -27274.20001760 eone -37017.45780586 etwo 9743.25778826 Rewinding file 20 etot -27274.20001793 eone -37017.45445109 etwo 9743.25443316 Rewinding file 20 etot -27274.20001804 eone -37017.45101571 etwo 9743.25099767 Rewinding file 20 etot -27274.20001809 eone -37017.44947672 etwo 9743.24945864 Rewinding file 20 etot -27274.20001810 eone -37017.44831413 etwo 9743.24829602 Rewinding file 20 etot -27274.20001811 eone -37017.44772858 etwo 9743.24771048 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 PROTOACTINIUM [RN]7S(2)6D(1)5F(2),4J, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 91.00000 NUCLEAR RADIUS 0.13904702D-03 MASS NUMBER 231.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 ENERGIES TOTAL -0.27274200018108E+05 MASS -0.27251266893613D+05 KINETIC 0.60398525556446D+05 POTNTAL -0.60421458680942D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.458D-04 VCTR(SMAL) 0.110D-06 TOTL ENRGY 0.536D-08 D(LL)-MTRX 0.153D-03 D(SL)-MTRX 0.703D-06 D(SS)-MTRX 0.438D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.1677861D+03 -7.8201629D+02 -1.9970270D+02 -5.2155364D+01 -1.1997705D+01 -2.0500671D+00 -1.9881107D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -1.8145033D-08 7.4798492D-09 -3.6561567D-09 1.9073240D-09 -9.4613888D-10 4.2006987D-10 1.2865812D-10 2 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-2.1259744D-06 3 -2.6354183D-05 7.5496866D-06 4 3.4932515D-06 -1.0071520D-06 5 -8.6303052D-05 2.4740474D-05 6 -1.1222162D-04 3.2139441D-05 7 -4.0609445D-04 1.1650076D-04 8 -8.8359248D-04 2.5349362D-04 9 -2.2611667D-03 6.4979324D-04 10 -5.2044760D-03 1.4974465D-03 11 -1.1767905D-02 3.3912889D-03 12 -2.4154299D-02 6.9622728D-03 13 -4.6065175D-02 1.3309481D-02 14 -8.1116844D-02 2.3500543D-02 15 -1.2699990D-01 3.6487180D-02 16 -1.7162130D-01 4.7809762D-02 17 -2.0358081D-01 5.3886762D-02 18 -2.0906314D-01 4.9754482D-02 19 -1.7819805D-01 2.5960870D-02 20 -1.2326603D-01 -1.8281378D-02 21 -6.7379350D-02 -7.2382830D-02 22 -2.7352997D-02 -1.2505078D-01 23 -7.7763816D-03 -1.6537015D-01 24 -1.4926383D-03 -1.8512713D-01 25 -2.4541488D-04 -1.8371627D-01 26 -4.2015961D-05 -1.6644164D-01 27 -2.8661942D-05 -1.3904522D-01 28 -7.9707409D-06 -1.0696967D-01 29 -1.4640497D-05 -7.5406291D-02 30 -2.4895380D-06 -4.8391820D-02 31 -6.4323566D-06 -2.7667062D-02 32 1.2791298D-07 -1.3432016D-02 33 -1.8280477D-06 -5.0681459D-03 34 4.0824617D-07 -1.3155039D-03 35 -2.4275083D-07 -1.9130693D-04 36 4.2539665D-08 -1.3717263D-05 37 -3.6245781D-06 1.0374452D-06 38 3.8950298D-06 -1.1156068D-06 39 -1.3026811D-05 3.7310641D-06 40 -6.1295058D-07 1.7125053D-07 41 -3.2623351D-05 9.3501212D-06 42 -4.1528431D-05 1.1887265D-05 43 -1.1639049D-04 3.3379307D-05 44 -2.1992199D-04 6.3066716D-05 45 -4.6549567D-04 1.3372282D-04 46 -9.0215160D-04 2.5947442D-04 47 -1.6987690D-03 4.8939523D-04 48 -2.9078546D-03 8.3790864D-04 49 -4.6101834D-03 1.3316310D-03 50 -6.7494856D-03 1.9549237D-03 51 -8.7728888D-03 2.5199353D-03 52 -9.8362495D-03 2.7396937D-03 53 -9.6747313D-03 2.5605084D-03 54 -8.2376403D-03 1.9604167D-03 55 -5.8195664D-03 8.4815620D-04 56 -3.3365703D-03 -4.9398202D-04 57 -1.5111460D-03 -1.6225018D-03 58 -5.0851270D-04 -2.3230424D-03 59 -1.1966617D-04 -2.5458117D-03 60 -1.9124226D-05 -2.3615365D-03 61 -2.5338342D-06 -1.9419271D-03 62 -4.1608269D-07 -1.4577645D-03 63 -1.7033615D-07 -1.0091031D-03 64 -7.7184326D-08 -6.4324107D-04 65 -5.0582075D-08 -3.7573027D-04 66 -2.6961804D-08 -1.9978599D-04 67 -1.0033872D-08 -9.4650644D-05 68 -7.7107231D-09 -3.8071665D-05 69 6.3441917D-10 -1.1904961D-05 70 -1.7566354D-09 -2.5594093D-06 71 5.9897787D-10 -3.0876947D-07 72 -1.5702262D-10 -1.8267942D-08 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.390689547213D+05 0.120091442384D+03 0.138786721883D-01 0.270170674467D-03 0.677476701880D-05 0.208018658087D-06 2 0.614435629711D+04 0.303010535159D+02 0.574772451161D-01 0.398504259280D-02 0.316423989519D-03 0.283741524790D-04 3 0.144831163981D+04 0.110504854985D+02 0.149458212508D+00 0.257268298041D-01 0.487503775482D-02 0.100688519516D-02 4 0.389651040372D+03 0.471962687741D+01 0.325503180882D+00 0.119679442165D+00 0.477805765256D-01 0.205196845709D-01 5 0.950115650245D+02 0.205722712961D+01 0.686975675577D+00 0.526993682598D+00 0.437293197124D+00 0.389487819342D+00 6 0.187187783611D+02 0.860471432475D+00 0.153540460920D+01 0.263422183590D+01 0.492936219379D+01 0.100079450808D+02 7 0.179781118355D+01 0.283104830549D+00 0.441541643052D+01 0.221277250002D+02 0.123950347116D+03 0.772127478993D+03 P- 1 0.195804775356D+04 0.302153877669D+02 0.466726399891D-01 0.275910563055D-02 0.196528118137D-03 0.165208168873D-04 2 0.477595275857D+03 0.109460541552D+02 0.140647308200D+00 0.231886854789D-01 0.425533281131D-02 0.859577914664D-03 3 0.127317894584D+03 0.460831294439D+01 0.324313512097D+00 0.119756540737D+00 0.482609604609D-01 0.210263777192D-01 4 0.296394448771D+02 0.194752731068D+01 0.716385964177D+00 0.575752179450D+00 0.502926757661D+00 0.474140603904D+00 5 0.521602414661D+01 0.766883409148D+00 0.170920743230D+01 0.328590175329D+01 0.695319160949D+01 0.161391277502D+02 P+ 1 0.694439331065D+03 0.224893654521D+02 0.567235697637D-01 0.392244815526D-02 0.320612509450D-03 0.302907859668D-04 2 0.172523804593D+03 0.891428598816D+01 0.158681041515D+00 0.292934782203D-01 0.599901902529D-02 0.134786151571D-02 3 0.471258386514D+02 0.393343353693D+01 0.359093695362D+00 0.146504785184D+00 0.651874352781D-01 0.313400418769D-01 4 0.111739597567D+02 0.170495165040D+01 0.791449464951D+00 0.702369266175D+00 0.677782893796D+00 0.706451574403D+00 5 0.188258598379D+01 0.662221647018D+00 0.194053513111D+01 0.424566423940D+01 0.102731444960D+02 0.274282968883D+02 D- 1 0.974950427383D+02 0.879695741753D+01 0.137150165111D+00 0.220826215598D-01 0.409429986357D-02 0.861558978627D-03 2 0.255022445101D+02 0.374549377929D+01 0.356774884643D+00 0.146690824183D+00 0.667164028299D-01 0.332319555064D-01 3 0.525141636935D+01 0.148112674576D+01 0.892861370428D+00 0.905391181640D+00 0.101406300324D+01 0.124847278700D+01 4 0.433922609484D+00 0.401603818762D+00 0.321344860799D+01 0.122612035425D+02 0.548223782387D+02 0.284891247277D+03 D+ 1 0.865305380467D+02 0.838115575870D+01 0.142500627654D+00 0.237122208779D-01 0.452952680092D-02 0.980097233526D-03 2 0.226701893313D+02 0.360051329315D+01 0.367478268827D+00 0.155384015529D+00 0.726426899909D-01 0.371786113819D-01 3 0.465520841936D+01 0.142690767699D+01 0.920910400457D+00 0.962867963874D+00 0.111228929097D+01 0.141305016734D+01 4 0.374466581715D+00 0.383221183637D+00 0.334898709963D+01 0.132928057153D+02 0.617185574347D+02 0.332438619270D+03 F- 1 0.133492776163D+02 0.331584622824D+01 0.358980703721D+00 0.150987360849D+00 0.734302957251D-01 0.408289639226D-01 2 0.137128258360D+01 0.881235687451D+00 0.151752911306D+01 0.286240691391D+01 0.665869320049D+01 0.190490222512D+02 F+ 1 0.128708200327D+02 0.326147016718D+01 0.364319420493D+00 0.155358396583D+00 0.765604134400D-01 0.431216042234D-01 2 0.129762036583D+01 0.858823131305D+00 0.156058084606D+01 0.304218879312D+01 0.735512770455D+01 0.219761366798D+02 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 92 92 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment URANIUM [RN]7S(2)6D(1)5F(3), 5L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 92.00000 MASS NUMBER 238.00000 NUCLEAR RADIUS (COMPUTED) 0.14029852D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 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0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 NUMBER OF OPEN SHELL CONFG 8 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 3.0 0.0 2 0.0 0.0 0.0 1.0 0.0 2.0 1.0 3 0.0 0.0 0.0 1.0 0.0 1.0 2.0 4 0.0 0.0 0.0 1.0 0.0 0.0 3.0 5 0.0 0.0 0.0 0.0 1.0 3.0 0.0 6 0.0 0.0 0.0 0.0 1.0 2.0 1.0 7 0.0 0.0 0.0 0.0 1.0 1.0 2.0 8 0.0 0.0 0.0 0.0 1.0 0.0 3.0 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- 0.400000000000 D+ 0.600000000000 F- 1.285714285714 F+ 1.714285714286 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.219780219780220D-01 2 0.131868131868132D+00 3 0.184615384615385D+00 4 0.615384615384615D-01 5 0.329670329670330D-01 6 0.197802197802198D+00 7 0.276923076923077D+00 8 0.923076923076923D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -24670.21087469 eone -41738.90198810 etwo 17068.69111341 Rewinding file 20 etot -24804.79376888 eone -28163.46039560 etwo 3358.66662672 Rewinding file 20 etot -27793.04892022 eone -39749.02893455 etwo 11955.98001434 Rewinding file 20 etot -28041.10216652 eone -37942.11277171 etwo 9901.01060519 Rewinding file 20 etot -28052.00928408 eone -38146.48840546 etwo 10094.47912138 Rewinding file 20 etot -28052.52219454 eone -38023.60477034 etwo 9971.08257581 Rewinding file 20 etot -28052.61472237 eone -38073.02757246 etwo 10020.41285009 Rewinding file 20 etot -28052.63219873 eone -38050.20132565 etwo 9997.56912692 Rewinding file 20 etot -28052.63566969 eone -38058.60044341 etwo 10005.96477372 Rewinding file 20 etot -28052.63644825 eone -38054.93529232 etwo 10002.29884407 Rewinding file 20 etot -28052.63665261 eone -38056.15830749 etwo 10003.52165488 Rewinding file 20 etot -28052.63671421 eone -38055.57897847 etwo 10002.94226426 Rewinding file 20 etot -28052.63673453 eone -38055.73756092 etwo 10003.10082639 Rewinding file 20 etot -28052.63674155 eone -38055.63924355 etwo 10003.00250200 Rewinding file 20 etot -28052.63674404 eone -38055.65449869 etwo 10003.01775466 Rewinding file 20 etot -28052.63674493 eone -38055.63524407 etwo 10002.99849915 Rewinding file 20 etot -28052.63674525 eone -38055.63459135 etwo 10002.99784610 Rewinding file 20 etot -28052.63674536 eone -38055.62999128 etwo 10002.99324592 Rewinding file 20 etot -28052.63674541 eone -38055.62887466 etwo 10002.99212925 Rewinding file 20 etot -28052.63674542 eone -38055.62755053 etwo 10002.99080511 Rewinding file 20 etot -28052.63674543 eone -38055.62701869 etwo 10002.99027326 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 URANIUM [RN]7S(2)6D(1)5F(3), 5L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 92.00000 NUCLEAR RADIUS 0.14029852D-03 MASS NUMBER 238.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 ENERGIES TOTAL -0.28052636745427E+05 MASS -0.28027120592722D+05 KINETIC 0.62311712178316D+05 POTNTAL -0.62337228331021D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.599D-04 VCTR(SMAL) 0.104D-06 TOTL ENRGY 0.523D-08 D(LL)-MTRX 0.103D-03 D(SL)-MTRX 0.651D-06 D(SS)-MTRX 0.483D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.2792642D+03 -8.0616618D+02 -2.0661146D+02 -5.4324495D+01 -1.2596356D+01 -2.1379505D+00 -2.0234920D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -3.4604313D-08 1.4333895D-08 -7.0034935D-09 3.6489856D-09 1.8152063D-09 8.0739413D-10 2.4393750D-10 2 2.0433635D-07 -8.4641449D-08 4.1353463D-08 -2.1542295D-08 -1.0714129D-08 -4.7648296D-09 -1.4393934D-09 3 -6.9090873D-07 2.8619452D-07 -1.3981559D-07 7.2814167D-08 3.6202237D-08 1.6096025D-08 4.8616198D-09 4 1.8544371D-06 -7.6816308D-07 3.7522913D-07 -1.9533632D-07 -9.7069890D-08 -4.3143148D-08 -1.3028535D-08 5 -4.5764527D-06 1.8956783D-06 -9.2584780D-07 4.8172494D-07 2.3922724D-07 1.0627572D-07 3.2087274D-08 6 1.1232851D-05 -4.6527417D-06 2.2719866D-06 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0.649909737634D+04 0.309617912581D+02 0.565272102333D-01 0.385751552338D-02 0.301573708600D-03 0.266308078932D-04 3 0.153532518714D+04 0.112787697870D+02 0.147043899748D+00 0.249097835975D-01 0.464560479236D-02 0.944343103744D-03 4 0.414997149115D+03 0.482023688044D+01 0.319828485796D+00 0.115553024109D+00 0.453263428025D-01 0.191212299758D-01 5 0.102542663561D+03 0.211062435359D+01 0.671976436440D+00 0.504258024210D+00 0.409196932915D+00 0.356290039186D+00 6 0.203885904294D+02 0.884806776744D+00 0.149697317491D+01 0.250451752524D+01 0.457061820799D+01 0.905057926309D+01 7 0.190208199850D+01 0.287912909143D+00 0.434124362157D+01 0.214058462637D+02 0.118089818710D+03 0.725148616288D+03 P- 1 0.207710469595D+04 0.308802032494D+02 0.458331088423D-01 0.266433044786D-02 0.186739632131D-03 0.154684905198D-04 2 0.508373015712D+03 0.111748956290D+02 0.138282700504D+00 0.224246373365D-01 0.404795223001D-02 0.804374879266D-03 3 0.136217587490D+03 0.470907735498D+01 0.318405767542D+00 0.115445788959D+00 0.456729865439D-01 0.195301680015D-01 4 0.321750491583D+02 0.200094955610D+01 0.699646789995D+00 0.549178809067D+00 0.468352435657D+00 0.430891939339D+00 5 0.571153626616D+01 0.789775231263D+00 0.166363376648D+01 0.311373124310D+01 0.641525697407D+01 0.144993897992D+02 P+ 1 0.712534882401D+03 0.227759472594D+02 0.560210641379D-01 0.382630135777D-02 0.308930181223D-03 0.288308830263D-04 2 0.177638290462D+03 0.904174097754D+01 0.156544069543D+00 0.285136997819D-01 0.576126142807D-02 0.127701966672D-02 3 0.488059959891D+02 0.400031687102D+01 0.353442950706D+00 0.141931544256D+00 0.621443534448D-01 0.293906029734D-01 4 0.117423849070D+02 0.174510079432D+01 0.774685268898D+00 0.672948924131D+00 0.635444137709D+00 0.647826242674D+00 5 0.198222841049D+01 0.677970981176D+00 0.189761786886D+01 0.406150410546D+01 0.961779980112D+01 0.251422198117D+02 D- 1 0.100390712938D+03 0.892452136739D+01 0.135209431651D+00 0.214623629042D-01 0.392282786861D-02 0.813679936851D-03 2 0.264496724747D+02 0.381355010794D+01 0.350567113976D+00 0.141614634740D+00 0.632545657066D-01 0.309280596334D-01 3 0.555537788925D+01 0.152226910824D+01 0.870100788476D+00 0.859717586145D+00 0.937719273694D+00 0.112360593528D+01 4 0.454642846978D+00 0.410410645145D+00 0.315199996019D+01 0.118278851423D+02 0.521485774604D+02 0.267841332609D+03 D+ 1 0.888408102000D+02 0.849274548505D+01 0.140611251309D+00 0.230845912449D-01 0.434999155069D-02 0.928373661727D-03 2 0.234488758457D+02 0.366288813447D+01 0.361278613645D+00 0.150160695953D+00 0.689758425134D-01 0.346679579189D-01 3 0.491140837516D+01 0.146550042622D+01 0.897875983591D+00 0.915198491729D+00 0.103010897304D+01 0.127437145493D+01 4 0.389692791468D+00 0.390697051259D+00 0.329200330130D+01 0.128783532197D+02 0.590888965775D+02 0.315235104160D+03 F- 1 0.138788287639D+02 0.338296600895D+01 0.351404665523D+00 0.144489265553D+00 0.686059913128D-01 0.371979348477D-01 2 0.153929245972D+01 0.935962078300D+00 0.142272029865D+01 0.249537873674D+01 0.534790000649D+01 0.139795681673D+02 F+ 1 0.133716602839D+02 0.332648902273D+01 0.356709444767D+00 0.148729692007D+00 0.715672069434D-01 0.393107620258D-01 2 0.145627153925D+01 0.912219612693D+00 0.146251383170D+01 0.264948232892D+01 0.589772311049D+01 0.160956655991D+02 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 93 93 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment NEPTUNIUM [RN]7S(2)6D(1)5F(4), 6L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 93.00000 MASS NUMBER 237.00000 NUCLEAR RADIUS (COMPUTED) 0.14012125D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 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0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 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0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 NUMBER OF OPEN SHELL CONFG 10 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 4.0 0.0 2 0.0 0.0 0.0 1.0 0.0 3.0 1.0 3 0.0 0.0 0.0 1.0 0.0 2.0 2.0 4 0.0 0.0 0.0 1.0 0.0 1.0 3.0 5 0.0 0.0 0.0 1.0 0.0 0.0 4.0 6 0.0 0.0 0.0 0.0 1.0 4.0 0.0 7 0.0 0.0 0.0 0.0 1.0 3.0 1.0 8 0.0 0.0 0.0 0.0 1.0 2.0 2.0 9 0.0 0.0 0.0 0.0 1.0 1.0 3.0 10 0.0 0.0 0.0 0.0 1.0 0.0 4.0 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- 0.400000000000 D+ 0.600000000000 F- 1.714285714286 F+ 2.285714285714 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.599400599400599D-02 2 0.639360639360639D-01 3 0.167832167832168D+00 4 0.134265734265734D+00 5 0.279720279720280D-01 6 0.899100899100899D-02 7 0.959040959040959D-01 8 0.251748251748252D+00 9 0.201398601398601D+00 10 0.419580419580420D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -25359.08285676 eone -42915.59967819 etwo 17556.51682143 Rewinding file 20 etot -25470.54076357 eone -28892.82018577 etwo 3422.27942220 Rewinding file 20 etot -28575.30083122 eone -40874.75696078 etwo 12299.45612956 Rewinding file 20 etot -28834.91661764 eone -38991.86656579 etwo 10156.94994815 Rewinding file 20 etot -28846.13402407 eone -39208.17058118 etwo 10362.03655710 Rewinding file 20 etot -28846.65071263 eone -39081.17371399 etwo 10234.52300137 Rewinding file 20 etot -28846.75226768 eone -39135.48549521 etwo 10288.73322753 Rewinding file 20 etot -28846.77298681 eone -39108.69550289 etwo 10261.92251608 Rewinding file 20 etot -28846.77732880 eone -39119.38352115 etwo 10272.60619235 Rewinding file 20 etot -28846.77831304 eone -39114.48526562 etwo 10267.70695258 Rewinding file 20 etot -28846.77856006 eone -39116.31805781 etwo 10269.53949775 Rewinding file 20 etot -28846.77863010 eone -39115.44650178 etwo 10268.66787168 Rewinding file 20 etot -28846.77865202 eone -39115.74005744 etwo 10268.96140542 Rewinding file 20 etot -28846.77865933 eone -39115.58004700 etwo 10268.80138766 Rewinding file 20 etot -28846.77866187 eone -39115.62274375 etwo 10268.84408188 Rewinding file 20 etot -28846.77866277 eone -39115.59128430 etwo 10268.81262154 Rewinding file 20 etot -28846.77866309 eone -39115.59589833 etwo 10268.81723524 Rewinding file 20 etot -28846.77866320 eone -39115.58902013 etwo 10268.81035693 Rewinding file 20 etot -28846.77866324 eone -39115.58882901 etwo 10268.81016577 Rewinding file 20 etot -28846.77866326 eone -39115.58710971 etwo 10268.80844646 Rewinding file 20 etot -28846.77866326 eone -39115.58674608 etwo 10268.80808282 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 NEPTUNIUM [RN]7S(2)6D(1)5F(4), 6L, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 93.00000 NUCLEAR RADIUS 0.14012125D-03 MASS NUMBER 237.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 ENERGIES TOTAL -0.28846778663265E+05 MASS -0.28818802442506D+05 KINETIC 0.64278797280236D+05 POTNTAL -0.64306773500995D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.714D-04 VCTR(SMAL) 0.997D-07 TOTL ENRGY 0.541D-08 D(LL)-MTRX 0.110D-03 D(SL)-MTRX 0.744D-06 D(SS)-MTRX 0.396D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.3930639D+03 -8.3091250D+02 -2.1368499D+02 -5.6537317D+01 -1.3197873D+01 -2.2228043D+00 -2.0585446D-01 ------------ ------------ 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-5.8148120D-04 56 -2.9595430D-03 9.9335588D-04 57 -1.2288739D-03 2.2022379D-03 58 -3.6954414D-04 2.8294028D-03 59 -7.6710824D-05 2.8631366D-03 60 -1.1367975D-05 2.4729150D-03 61 -1.8678436D-06 1.9043269D-03 62 -5.6964019D-07 1.3398168D-03 63 -2.9394947D-07 8.6452314D-04 64 -1.6509476D-07 5.0807375D-04 65 -7.9704529D-08 2.6918943D-04 66 -4.5996279D-08 1.2660916D-04 67 -9.9571374D-09 5.0975356D-05 68 -1.0085012D-08 1.6415661D-05 69 2.3968521D-09 3.7918116D-06 70 -2.2395731D-09 5.4989766D-07 71 8.7358406D-10 4.2334395D-08 72 -2.0602671D-10 1.9390768D-09 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.429258035260D+05 0.124819203593D+03 0.134399329690D-01 0.254097867660D-03 0.619824094222D-05 0.185320493339D-06 2 0.688289591859D+04 0.316426674413D+02 0.555925531727D-01 0.373411341764D-02 0.287431943444D-03 0.249965162998D-04 3 0.162951884246D+04 0.115127939344D+02 0.144675558993D+00 0.241212158028D-01 0.442770974445D-02 0.885893569457D-03 4 0.442456607758D+03 0.492285911073D+01 0.314291198395D+00 0.111597088036D+00 0.430150853658D-01 0.178277623908D-01 5 0.110682222430D+03 0.216437415496D+01 0.657626593926D+00 0.482988750052D+00 0.383506804446D+00 0.326634373860D+00 6 0.221584756047D+02 0.908494239872D+00 0.146147263092D+01 0.238769472016D+01 0.425565333085D+01 0.823131104071D+01 7 0.201210312993D+01 0.292559157364D+00 0.427208047506D+01 0.207429563829D+02 0.112782896954D+03 0.683151564646D+03 P- 1 0.220563095539D+04 0.315646888471D+02 0.450072038644D-01 0.257275321794D-02 0.177440358014D-03 0.144855105522D-04 2 0.541677433389D+03 0.114093268222D+02 0.135965068216D+00 0.216883212198D-01 0.385141008065D-02 0.752919469973D-03 3 0.145863376195D+03 0.481177304820D+01 0.312651498438D+00 0.111324056760D+00 0.432443478748D-01 0.181524743723D-01 4 0.349178636913D+02 0.205458872884D+01 0.683715597064D+00 0.524489604947D+00 0.437010555015D+00 0.392660230978D+00 5 0.623574731081D+01 0.811919166136D+00 0.162190588112D+01 0.296028325655D+01 0.594870821954D+01 0.131155910572D+02 P+ 1 0.730941487736D+03 0.230635461271D+02 0.553338846759D-01 0.373342021871D-02 0.297783814768D-03 0.274550717859D-04 2 0.182858990905D+03 0.916978527077D+01 0.154457682410D+00 0.277625987788D-01 0.553531998729D-02 0.121060633104D-02 3 0.505256359262D+02 0.406745895219D+01 0.347956519846D+00 0.137561911080D+00 0.592837977366D-01 0.275883984022D-01 4 0.123185469943D+02 0.178472330219D+01 0.758847699111D+00 0.645756231681D+00 0.597180326021D+00 0.596047413711D+00 5 0.207742914414D+01 0.692651152157D+00 0.185919147951D+01 0.390035353354D+01 0.905754480919D+01 0.232327250506D+02 D- 1 0.103344387798D+03 0.905263837980D+01 0.133316570264D+00 0.208660646775D-01 0.376033958367D-02 0.768961603589D-03 2 0.274185624773D+02 0.388178053412D+01 0.344566287644D+00 0.136795428375D+00 0.600282863839D-01 0.288214764491D-01 3 0.586211601504D+01 0.156258274077D+01 0.848937430516D+00 0.818366567124D+00 0.870469854381D+00 0.101664860907D+01 4 0.471625048513D+00 0.417527409042D+00 0.310557726552D+01 0.115159098773D+02 0.503191969493D+02 0.256760769300D+03 D+ 1 0.911842358641D+02 0.860444611998D+01 0.138769889954D+00 0.224811242625D-01 0.417970598274D-02 0.879985860031D-03 2 0.242409513809D+02 0.372525919974D+01 0.355290097964D+00 0.145203022989D+00 0.655577921910D-01 0.323709100391D-01 3 0.516791129892D+01 0.150314914940D+01 0.876515284820D+00 0.872135403636D+00 0.957842847131D+00 0.115572804285D+01 4 0.401549828135D+00 0.396553562429D+00 0.325024058358D+01 0.125903255779D+02 0.573652008216D+02 0.304630186673D+03 F- 1 0.144167230551D+02 0.344978397012D+01 0.344187435117D+00 0.138445642316D+00 0.642310259103D-01 0.339910221180D-01 2 0.169999792139D+01 0.985468412723D+00 0.134784656220D+01 0.222748132495D+01 0.446969064312D+01 0.108783619546D+02 F+ 1 0.138794987679D+02 0.339113463138D+01 0.349464671228D+00 0.142567572807D+00 0.670406779755D-01 0.359459302616D-01 2 0.160709994522D+01 0.960244429370D+00 0.138559721420D+01 0.236503496946D+01 0.492938019652D+01 0.125290738421D+02 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 94 94 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment PLUTONIUM [RN]7S(2)5F(6), 7F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 94.00000 MASS NUMBER 244.00000 NUCLEAR RADIUS (COMPUTED) 0.14135184D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 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14 0.5836777200D+02 0.1000000000D+01 0.1000000000D+01 15 0.4007333900D+02 0.1000000000D+01 0.1000000000D+01 16 0.2751300000D+02 0.1000000000D+01 0.1000000000D+01 17 0.1888949600D+02 0.1000000000D+01 0.1000000000D+01 18 0.1296888900D+02 0.1000000000D+01 0.1000000000D+01 19 0.8904000900D+01 0.1000000000D+01 0.1000000000D+01 20 0.6113186000D+01 0.1000000000D+01 0.1000000000D+01 21 0.4197106900D+01 0.1000000000D+01 0.1000000000D+01 22 0.2881591700D+01 0.1000000000D+01 0.1000000000D+01 23 0.1978403400D+01 0.1000000000D+01 0.1000000000D+01 24 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 7 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 0.0 2 0.0 0.0 0.0 0.0 0.0 5.0 1.0 3 0.0 0.0 0.0 0.0 0.0 4.0 2.0 4 0.0 0.0 0.0 0.0 0.0 3.0 3.0 5 0.0 0.0 0.0 0.0 0.0 2.0 4.0 6 0.0 0.0 0.0 0.0 0.0 1.0 5.0 7 0.0 0.0 0.0 0.0 0.0 0.0 6.0 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- 2.571428571429 F+ 3.428571428571 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.333000333000333D-03 2 0.159840159840160D-01 3 0.139860139860140D+00 4 0.372960372960373D+00 5 0.349650349650350D+00 6 0.111888111888112D+00 7 0.932400932400932D-02 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -26033.13512441 eone -44169.14602683 etwo 18136.01090242 Rewinding file 20 etot -26087.66276426 eone -29519.07740247 etwo 3431.41463820 Rewinding file 20 etot -29369.07844224 eone -42063.39034195 etwo 12694.31189970 Rewinding file 20 etot -29644.37528929 eone -40087.17655805 etwo 10442.80126875 Rewinding file 20 etot -29655.78610385 eone -40291.30643893 etwo 10635.52033508 Rewinding file 20 etot -29656.21904483 eone -40177.71014399 etwo 10521.49109916 Rewinding file 20 etot -29656.31696251 eone -40238.07797449 etwo 10581.76101198 Rewinding file 20 etot -29656.34672512 eone -40201.05838521 etwo 10544.71166009 Rewinding file 20 etot -29656.35552968 eone -40220.00896219 etwo 10563.65343251 Rewinding file 20 etot -29656.35816867 eone -40209.16193255 etwo 10552.80376387 Rewinding file 20 etot -29656.35892277 eone -40214.46128374 etwo 10558.10236097 Rewinding file 20 etot -29656.35914019 eone -40211.48802956 etwo 10555.12888937 Rewinding file 20 etot -29656.35920282 eone -40212.90199678 etwo 10556.54279396 Rewinding file 20 etot -29656.35922112 eone -40212.10179072 etwo 10555.74256960 Rewinding file 20 etot -29656.35922654 eone -40212.47315390 etwo 10556.11392736 Rewinding file 20 etot -29656.35922817 eone -40212.25839677 etwo 10555.89916859 Rewinding file 20 etot -29656.35922867 eone -40212.35518609 etwo 10555.99595742 Rewinding file 20 etot -29656.35922883 eone -40212.29742360 etwo 10555.93819477 Rewinding file 20 etot -29656.35922888 eone -40212.32247809 etwo 10555.96324921 Rewinding file 20 etot -29656.35922889 eone -40212.30688078 etwo 10555.94765188 Rewinding file 20 etot -29656.35922890 eone -40212.31332592 etwo 10555.95409702 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 PLUTONIUM [RN]7S(2)5F(6), 7F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 94.00000 NUCLEAR RADIUS 0.14135184D-03 MASS NUMBER 244.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 ENERGIES TOTAL -0.29656359228900E+05 MASS -0.29625244252149D+05 KINETIC 0.66295672219484D+05 POTNTAL -0.66326787196235D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.112D-03 VCTR(SMAL) 0.222D-06 TOTL ENRGY 0.559D-08 D(LL)-MTRX 0.130D-03 D(SL)-MTRX 0.108D-05 D(SS)-MTRX 0.476D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.5088672D+03 -8.5606696D+02 -2.2073896D+02 -5.8612054D+01 -1.3622031D+01 -2.1785966D+00 -1.8884817D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -5.2777070D-08 2.2092747D-08 -1.0811248D-08 5.6483710D-09 2.8382422D-09 1.2534440D-09 3.4061927D-10 2 3.0840423D-07 -1.2910120D-07 6.3176169D-08 -3.3004449D-08 -1.6582547D-08 -7.3226427D-09 -1.9899162D-09 3 -1.0249235D-06 4.2905042D-07 -2.0995513D-07 1.0967339D-07 5.5093862D-08 2.4325498D-08 6.6103939D-09 4 2.6775214D-06 -1.1208750D-06 5.4848902D-07 -2.8646796D-07 -1.4386700D-07 -6.3509068D-08 -1.7258142D-08 5 -6.3557495D-06 2.6607001D-06 -1.3019550D-06 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-2.1642423D-03 58 -4.9010094D-04 -2.9232281D-03 59 -1.0524122D-04 -3.0185546D-03 60 -1.6034259D-05 -2.6358476D-03 61 -2.3620187D-06 -2.0420656D-03 62 -9.5174687D-07 -1.4492704D-03 63 -2.6965016D-07 -9.5582280D-04 64 -3.7586235D-07 -5.8596997D-04 65 -1.6694764D-08 -3.3098071D-04 66 -1.6681294D-07 -1.6994341D-04 67 4.6852931D-08 -7.7326952D-05 68 -6.7086618D-08 -2.9642167D-05 69 3.3144195D-08 -8.7355742D-06 70 -1.9268105D-08 -1.7251038D-06 71 7.4665965D-09 -1.8867358D-07 72 -1.1853481D-09 -7.2891843D-09 4F+ 5F+ -1.6412447D+01 -2.6089861D-01 ------------ ------------ 1 -6.7075651D-06 -2.0892053D-06 2 9.5438222D-06 2.9751402D-06 3 -3.3711056D-05 -1.0509851D-05 4 4.7657547D-06 1.5063080D-06 5 -1.0964899D-04 -3.4218518D-05 6 -1.4048573D-04 -4.3726795D-05 7 -5.0909052D-04 -1.5897575D-04 8 -1.0978960D-03 -3.4262857D-04 9 -2.8020048D-03 -8.7660269D-04 10 -6.3967457D-03 -2.0032782D-03 11 -1.4255391D-02 -4.4721587D-03 12 -2.8760937D-02 -9.0245278D-03 13 -5.4157244D-02 -1.7053075D-02 14 -9.3345214D-02 -2.9424812D-02 15 -1.4125506D-01 -4.3898422D-02 16 -1.8469931D-01 -5.5176214D-02 17 -2.1188600D-01 -5.9513267D-02 18 -2.0619583D-01 -4.8468464D-02 19 -1.6301984D-01 -1.2051650D-02 20 -1.0231956D-01 4.4375074D-02 21 -4.9046912D-02 1.0528302D-01 22 -1.6888255D-02 1.5547548D-01 23 -4.0510959D-03 1.8339408D-01 24 -7.2919064D-04 1.8676239D-01 25 -1.8736613D-04 1.7181270D-01 26 -7.8051457D-05 1.4692318D-01 27 -6.4491189D-05 1.1792898D-01 28 -3.6382311D-05 8.8548479D-02 29 -3.2888890D-05 6.1606392D-02 30 -1.4829418D-05 3.9254042D-02 31 -1.2693110D-05 2.2350790D-02 32 -3.3485186D-06 1.0838797D-02 33 -2.8691015D-06 4.1009695D-03 34 8.0890835D-09 1.0697402D-03 35 -2.5857942D-07 1.5661749D-04 36 3.3207739D-08 1.0867925D-05 37 -4.6112337D-06 -1.4357886D-06 38 4.9625491D-06 1.5473132D-06 39 -1.6550728D-05 -5.1595114D-06 40 -7.1148962D-07 -2.0877459D-07 41 -4.1261467D-05 -1.2875124D-05 42 -5.2061738D-05 -1.6194156D-05 43 -1.4561444D-04 -4.5456168D-05 44 -2.7321369D-04 -8.5219836D-05 45 -5.7651079D-04 -1.8028809D-04 46 -1.1088435D-03 -3.4710679D-04 47 -2.0575400D-03 -6.4524502D-04 48 -3.4622957D-03 -1.0859974D-03 49 -5.4203836D-03 -1.7062198D-03 50 -7.7683004D-03 -2.4480730D-03 51 -9.7583515D-03 -3.0319308D-03 52 -1.0586470D-02 -3.1619614D-03 53 -1.0070209D-02 -2.8280888D-03 54 -8.1256025D-03 -1.9101783D-03 55 -5.3242838D-03 -3.9431294D-04 56 -2.7699364D-03 1.1997923D-03 57 -1.1000013D-03 2.3601424D-03 58 -3.1407320D-04 2.8883304D-03 59 -6.2266152D-05 2.8233472D-03 60 -9.4062332D-06 2.3824114D-03 61 -1.9006732D-06 1.8161219D-03 62 -7.4688276D-07 1.2868095D-03 63 -4.1844796D-07 8.5586183D-04 64 -2.5728769D-07 5.3246389D-04 65 -1.3443669D-07 3.0697285D-04 66 -8.3183466D-08 1.6205763D-04 67 -2.7667618D-08 7.6465504D-05 68 -2.0116536D-08 3.0720002D-05 69 -2.5355148D-10 9.6339649D-06 70 -3.3412877D-09 2.0808046D-06 71 8.8617317D-10 2.5295516D-07 72 -2.3697239D-10 1.4434098D-08 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.449991427073D+05 0.127265481969D+03 0.132259443924D-01 0.246443136919D-03 0.592969219782D-05 0.174968882201D-06 2 0.728681629143D+04 0.323412645595D+02 0.546744291154D-01 0.361487162518D-02 0.273982485032D-03 0.234662544406D-04 3 0.172879467015D+04 0.117519748642D+02 0.142354548993D+00 0.233608187732D-01 0.422094666608D-02 0.831311786900D-03 4 0.471430739260D+03 0.502707774127D+01 0.308900493231D+00 0.107812345256D+00 0.408424064926D-01 0.166333069303D-01 5 0.119156403448D+03 0.221708564665D+01 0.644260384797D+00 0.463657421090D+00 0.360752005947D+00 0.301067757195D+00 6 0.233981690948D+02 0.921092170191D+00 0.144348068632D+01 0.233248406915D+01 0.411921987186D+01 0.791040606124D+01 7 0.177453417700D+01 0.278655599106D+00 0.446053332032D+01 0.226667587578D+02 0.129392154125D+03 0.824963308078D+03 P- 1 0.234338355185D+04 0.322696126254D+02 0.441943147401D-01 0.248421916881D-02 0.168600634741D-03 0.135667509785D-04 2 0.577446540269D+03 0.116495908512D+02 0.133692002417D+00 0.209782463928D-01 0.366500683857D-02 0.704921566150D-03 3 0.156231008735D+03 0.491626928783D+01 0.307051536814D+00 0.107385385423D+00 0.409660399401D-01 0.168840554718D-01 4 0.378070534696D+02 0.210674706531D+01 0.669066368833D+00 0.502399181257D+00 0.409773700205D+00 0.360450480905D+00 5 0.656417130486D+01 0.820946517603D+00 0.160591908408D+01 0.290730726325D+01 0.580756721890D+01 0.127563737854D+02 P+ 1 0.749672960280D+03 0.233523394828D+02 0.546610813654D-01 0.364359790288D-02 0.287135906636D-03 0.261567604094D-04 2 0.188189946977D+03 0.929848453054D+01 0.152419179602D+00 0.270385200091D-01 0.532041212659D-02 0.114828382392D-02 3 0.522819571036D+02 0.413473818936D+01 0.342633089390D+00 0.133388087709D+00 0.565949289486D-01 0.259220879611D-01 4 0.128689899790D+02 0.182147748812D+01 0.744802035105D+00 0.622293322822D+00 0.565150216704D+00 0.554113427336D+00 5 0.206901814655D+01 0.691673585343D+00 0.186152077724D+01 0.392006531289D+01 0.916866921458D+01 0.237692618744D+02 D- 1 0.106359388011D+03 0.918141082807D+01 0.131468759251D+00 0.202922586980D-01 0.360620813555D-02 0.727149510787D-03 2 0.284078512083D+02 0.395008093409D+01 0.338770346482D+00 0.132222882737D+00 0.570229391720D-01 0.268963220230D-01 3 0.613896702039D+01 0.159761748667D+01 0.831713166952D+00 0.786117195798D+00 0.820530916905D+00 0.941511357684D+00 D+ 1 0.935628165052D+02 0.871633786833D+01 0.136973822915D+00 0.219003703913D-01 0.401803787207D-02 0.834671119890D-03 2 0.250450846609D+02 0.378751396686D+01 0.349511502737D+00 0.140501160828D+00 0.623738119270D-01 0.302709064075D-01 3 0.539232608420D+01 0.153503977915D+01 0.859575641651D+00 0.839494089306D+00 0.905878033144D+00 0.107542682953D+01 F- 1 0.149637513004D+02 0.351641711381D+01 0.337291760807D+00 0.132805409548D+00 0.602492041193D-01 0.311499295718D-01 2 0.174307288385D+01 0.994018543669D+00 0.135488025715D+01 0.229725210443D+01 0.485365900004D+01 0.127856978564D+02 F+ 1 0.143948385513D+02 0.345549508428D+01 0.342549646660D+00 0.136821355020D+00 0.629236341285D-01 0.329669059376D-01 2 0.163018145920D+01 0.962471521306D+00 0.140619807287D+01 0.249867336602D+01 0.559684985705D+01 0.157971056517D+02 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 95 95 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- commentAMERICIUM [RN]7S(2)5F(7), 8S, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 95.00000 MASS NUMBER 243.00000 NUCLEAR RADIUS (COMPUTED) 0.14117749D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 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12 0.1238249800D+03 0.1000000000D+01 0.1000000000D+01 13 0.8501404800D+02 0.1000000000D+01 0.1000000000D+01 14 0.5836777200D+02 0.1000000000D+01 0.1000000000D+01 15 0.4007333900D+02 0.1000000000D+01 0.1000000000D+01 16 0.2751300000D+02 0.1000000000D+01 0.1000000000D+01 17 0.1888949600D+02 0.1000000000D+01 0.1000000000D+01 18 0.1296888900D+02 0.1000000000D+01 0.1000000000D+01 19 0.8904000900D+01 0.1000000000D+01 0.1000000000D+01 20 0.6113186000D+01 0.1000000000D+01 0.1000000000D+01 21 0.4197106900D+01 0.1000000000D+01 0.1000000000D+01 22 0.2881591700D+01 0.1000000000D+01 0.1000000000D+01 23 0.1978403400D+01 0.1000000000D+01 0.1000000000D+01 24 0.1358304900D+01 0.1000000000D+01 0.1000000000D+01 25 0.9325662400D+00 0.1000000000D+01 0.1000000000D+01 26 0.6402684600D+00 0.1000000000D+01 0.1000000000D+01 27 0.4395866800D+00 0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 7 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 1.0 2 0.0 0.0 0.0 0.0 0.0 5.0 2.0 3 0.0 0.0 0.0 0.0 0.0 4.0 3.0 4 0.0 0.0 0.0 0.0 0.0 3.0 4.0 5 0.0 0.0 0.0 0.0 0.0 2.0 5.0 6 0.0 0.0 0.0 0.0 0.0 1.0 6.0 7 0.0 0.0 0.0 0.0 0.0 0.0 7.0 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- 3.000000000000 F+ 4.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.233100233100233D-02 2 0.489510489510490D-01 3 0.244755244755245D+00 4 0.407925407925408D+00 5 0.244755244755245D+00 6 0.489510489510490D-01 7 0.233100233100233D-02 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -26748.85394552 eone -45394.64324368 etwo 18645.78929816 Rewinding file 20 etot -26779.12536605 eone -30276.13147470 etwo 3497.00610865 Rewinding file 20 etot -30182.62054856 eone -43235.84460369 etwo 13053.22405514 Rewinding file 20 etot -30469.97702107 eone -41177.19701166 etwo 10707.21999060 Rewinding file 20 etot -30481.71167146 eone -41401.11557928 etwo 10919.40390782 Rewinding file 20 etot -30482.17825185 eone -41279.48335149 etwo 10797.30509964 Rewinding file 20 etot -30482.28650233 eone -41345.58128136 etwo 10863.29477903 Rewinding file 20 etot -30482.32022912 eone -41304.01453903 etwo 10821.69430991 Rewinding file 20 etot -30482.33055434 eone -41325.89702350 etwo 10843.56646916 Rewinding file 20 etot -30482.33375967 eone -41313.09102124 etwo 10830.75726157 Rewinding file 20 etot -30482.33470990 eone -41319.60242825 etwo 10837.26771834 Rewinding file 20 etot -30482.33499301 eone -41315.87533154 etwo 10833.54033853 Rewinding file 20 etot -30482.33507678 eone -41317.73858020 etwo 10835.40350341 Rewinding file 20 etot -30482.33510173 eone -41316.67042757 etwo 10834.33532584 Rewinding file 20 etot -30482.33510919 eone -41317.19731037 etwo 10834.86220117 Rewinding file 20 etot -30482.33511144 eone -41316.89239502 etwo 10834.55728357 Rewinding file 20 etot -30482.33511213 eone -41317.04062527 etwo 10834.70551315 Rewinding file 20 etot -30482.33511234 eone -41316.95356146 etwo 10834.61844912 Rewinding file 20 etot -30482.33511240 eone -41316.99517720 etwo 10834.66006480 Rewinding file 20 etot -30482.33511242 eone -41316.97027776 etwo 10834.63516534 Rewinding file 20 etot -30482.33511243 eone -41316.98198769 etwo 10834.64687527 CPU TIME FOR INTEGRAL COMPUTATION AND SCF ITERATION = 0.000 SEC ------------------------------------------------------------------------------- PROPHET-DFR-ATOM (CGTF) ATOMIC DIRAC-FOCK-ROOTHAAN SCF PROGRAM VERSION 1.2 commentAMERICIUM [RN]7S(2)5F(7), 8S, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 95.00000 NUCLEAR RADIUS 0.14117749D-03 MASS NUMBER 243.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 ENERGIES TOTAL -0.30482335112428E+05 MASS -0.30448209230335D+05 KINETIC 0.68371163642270D+05 POTNTAL -0.68405289524362D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.685D-04 VCTR(SMAL) 0.123D-06 TOTL ENRGY 0.623D-08 D(LL)-MTRX 0.231D-03 D(SL)-MTRX 0.305D-05 D(SS)-MTRX 0.727D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.6272781D+03 -8.8202346D+02 -2.2814540D+02 -6.0911516D+01 -1.4227570D+01 -2.2537979D+00 -1.9128087D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -5.3475384D-08 2.2506795D-08 -1.1023530D-08 5.7694709D-09 2.9144308D-09 1.2896065D-09 -3.4528785D-10 2 3.1294093D-07 -1.3171280D-07 6.4511676D-08 -3.3762297D-08 -1.7053170D-08 -7.5452961D-09 2.0203847D-09 3 -1.0425386D-06 4.3879865D-07 -2.1492156D-07 1.1247097D-07 5.6799153D-08 2.5128322D-08 -6.7290109D-09 4 2.7341477D-06 -1.1508090D-06 5.6366810D-07 -2.9494095D-07 -1.4891146D-07 -6.5868393D-08 1.7639556D-08 5 -6.5275389D-06 2.7474928D-06 -1.3457458D-06 7.0405815D-07 3.5534701D-07 1.5714603D-07 -4.2085032D-08 6 1.5365678D-05 -6.4675104D-06 3.1678838D-06 -1.6570529D-06 -8.3599328D-07 -3.6960469D-07 9.8984243D-08 7 -3.6734681D-05 1.5461297D-05 -7.5732279D-06 3.9606921D-06 1.9973900D-06 8.8284439D-07 -2.3643421D-07 8 8.5668680D-05 -3.6054195D-05 1.7659931D-05 -9.2346349D-06 -4.6556318D-06 -2.0573775D-06 5.5097952D-07 9 -1.6702789D-04 7.0284358D-05 -3.4425711D-05 1.8000477D-05 9.0736190D-06 4.0093668D-06 -1.0737293D-06 10 1.8289242D-04 -7.6936290D-05 3.7681637D-05 -1.9704373D-05 -9.9344685D-06 -4.3903133D-06 1.1757696D-06 11 7.1963124D-06 -3.0685196D-06 1.5077385D-06 -7.7932715D-07 -3.8183646D-07 -1.6557849D-07 4.4239492D-08 12 2.9891615D-04 -1.2592348D-04 6.1689309D-05 -3.2263385D-05 -1.6270182D-05 -7.1912572D-06 1.9259356D-06 13 2.3261101D-04 -9.8358655D-05 4.8220774D-05 -2.5193800D-05 -1.2670925D-05 -5.5906189D-06 1.4969129D-06 14 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-5.5999149D-05 -1.8024050D-05 43 -1.5646735D-04 -5.0540417D-05 44 -2.9299067D-04 -9.4570471D-05 45 -6.1750907D-04 -1.9984321D-04 46 -1.1844687D-03 -3.8373466D-04 47 -2.1865567D-03 -7.0961792D-04 48 -3.6600388D-03 -1.1882134D-03 49 -5.7057535D-03 -1.8594405D-03 50 -8.1138229D-03 -2.6452654D-03 51 -1.0077010D-02 -3.2317535D-03 52 -1.0820018D-02 -3.3268492D-03 53 -1.0171405D-02 -2.9263705D-03 54 -8.0492505D-03 -1.8710013D-03 55 -5.1385655D-03 -2.0284215D-04 56 -2.5850381D-03 1.4721024D-03 57 -9.8241480D-04 2.6253147D-03 58 -2.6618133D-04 3.0752491D-03 59 -5.0305538D-05 2.9080057D-03 60 -7.7315293D-06 2.3871160D-03 61 -1.8487877D-06 1.7771823D-03 62 -8.2017336D-07 1.2315600D-03 63 -4.7013841D-07 8.0012171D-04 64 -2.8428230D-07 4.8433354D-04 65 -1.4368095D-07 2.7001531D-04 66 -8.6040234D-08 1.3655068D-04 67 -2.5855359D-08 6.0821414D-05 68 -1.9208686D-08 2.2537133D-05 69 1.0350166D-09 6.3047666D-06 70 -3.2576275D-09 1.1540791D-06 71 1.0344578D-09 1.1196275D-07 72 -2.5464870D-10 4.3885039D-09 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.472270469992D+05 0.129783915336D+03 0.130148362232D-01 0.239011867172D-03 0.567281484339D-05 0.165205203883D-06 2 0.772489405507D+04 0.330620709693D+02 0.537706706169D-01 0.349942265238D-02 0.261167128591D-03 0.220307838326D-04 3 0.183651975552D+04 0.119974353968D+02 0.140076406219D+00 0.226263990368D-01 0.402440994564D-02 0.780248693055D-03 4 0.502941898856D+03 0.513372794452D+01 0.303626825212D+00 0.104174078960D+00 0.387902632502D-01 0.155249840845D-01 5 0.128496203662D+03 0.227168858465D+01 0.631032902476D+00 0.444862800060D+00 0.339000912438D+00 0.277020853914D+00 6 0.253355352797D+02 0.943786635705D+00 0.141197873275D+01 0.223243490231D+01 0.385854397123D+01 0.725397398802D+01 7 0.186641132106D+01 0.282334398542D+00 0.440252316201D+01 0.220976531278D+02 0.124708202347D+03 0.786692221055D+03 P- 1 0.249252584321D+04 0.329963415331D+02 0.433942086120D-01 0.239863562890D-02 0.160199220987D-03 0.127082394234D-04 2 0.616258936464D+03 0.118959613468D+02 0.131463068557D+00 0.202935386272D-01 0.348821276336D-02 0.660140277208D-03 3 0.167512510856D+03 0.502307703022D+01 0.301583919552D+00 0.103609558322D+00 0.388217807528D-01 0.157122328713D-01 4 0.410099657338D+02 0.216110930602D+01 0.654485172381D+00 0.480792319648D+00 0.383560104757D+00 0.329903051704D+00 5 0.714005303232D+01 0.841894964353D+00 0.156924820016D+01 0.277702022342D+01 0.542420440127D+01 0.116537012549D+02 P+ 1 0.768715555215D+03 0.236420303786D+02 0.540030261458D-01 0.355681881466D-02 0.276973445306D-03 0.249325776886D-04 2 0.193629013158D+03 0.942773633374D+01 0.150428586726D+00 0.263407250505D-01 0.511601259758D-02 0.108978614326D-02 3 0.540825192224D+02 0.420240179844D+01 0.337454587295D+00 0.129391141666D+00 0.540604754290D-01 0.243764567556D-01 4 0.134619551734D+02 0.186026500145D+01 0.730489802801D+00 0.598669059207D+00 0.533206724083D+00 0.512585727093D+00 5 0.215213770022D+01 0.704248244462D+00 0.182964701927D+01 0.378922834828D+01 0.872257698910D+01 0.222736540842D+02 D- 1 0.109432047672D+03 0.931066354170D+01 0.129666298264D+00 0.197403232507D-01 0.346001270667D-02 0.688044544766D-03 2 0.294206467494D+02 0.401867241246D+01 0.333152445643D+00 0.127866836425D+00 0.542096365415D-01 0.251258907641D-01 3 0.645274827891D+01 0.163672128527D+01 0.812976802983D+00 0.751115735128D+00 0.766102877519D+00 0.858682852857D+00 D+ 1 0.959730017180D+02 0.882826476701D+01 0.135223129394D+00 0.213416402646D-01 0.386453848836D-02 0.792215864361D-03 2 0.258640136116D+02 0.384987969470D+01 0.343913437055D+00 0.136021878686D+00 0.593916884272D-01 0.283376282246D-01 3 0.565059875966D+01 0.157124834158D+01 0.840741601517D+00 0.803135709748D+00 0.847440812446D+00 0.983458707962D+00 F- 1 0.155186217616D+02 0.358271513861D+01 0.330709939850D+00 0.127539598590D+00 0.566150362043D-01 0.286150109730D-01 2 0.190038650208D+01 0.103988676583D+01 0.129142097217D+01 0.207544075146D+01 0.412910115943D+01 0.101826456745D+02 F+ 1 0.149168198473D+02 0.351947482486D+01 0.335950963661D+00 0.131456754800D+00 0.591654510231D-01 0.303078131150D-01 2 0.177611613620D+01 0.100672148368D+01 0.134011321343D+01 0.225611440583D+01 0.475647045588D+01 0.125660500224D+02 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 96 96 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment CURIUM [RN]7S(2)6D(1)5F(7), 9D, 28s21p15d13f gaussian nucleus Cm Blend20 term48 add s 08 terms NUCLEAR CHARGE 96.00000 MASS NUMBER 247.00000 NUCLEAR RADIUS (COMPUTED) 0.14187203D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 0.1000000000D+01 0.1000000000D+01 35 0.3773296800D+01 0.1000000000D+01 0.1000000000D+01 36 0.2221829300D+01 0.1000000000D+01 0.1000000000D+01 37 0.1308279100D+01 0.1000000000D+01 0.1000000000D+01 38 0.7703536100D+00 0.1000000000D+01 0.1000000000D+01 39 0.4536071000D+00 0.1000000000D+01 0.1000000000D+01 40 0.2670973400D+00 0.1000000000D+01 0.1000000000D+01 41 0.1572748500D+00 0.1000000000D+01 0.1000000000D+01 42 0.9260810500D-01 0.1000000000D+01 0.1000000000D+01 43 0.5453040400D-01 0.1000000000D+01 0.1000000000D+01 44 0.3210912200D-01 0.1000000000D+01 0.1000000000D+01 45 0.1890680500D-01 0.1000000000D+01 0.1000000000D+01 46 0.1113288900D-01 0.1000000000D+01 0.1000000000D+01 47 0.6555375700D-02 0.1000000000D+01 0.1000000000D+01 48 0.3860000000D-02 0.1000000000D+01 0.1000000000D+01 P+ 1 0.2010000000D+08 0.1000000000D+01 0.1000000000D+01 2 0.1246407500D+08 0.1000000000D+01 0.1000000000D+01 3 0.7729012700D+07 0.1000000000D+01 0.1000000000D+01 4 0.4792785700D+07 0.1000000000D+01 0.1000000000D+01 5 0.2972021800D+07 0.1000000000D+01 0.1000000000D+01 6 0.1842960300D+07 0.1000000000D+01 0.1000000000D+01 7 0.1142825600D+07 0.1000000000D+01 0.1000000000D+01 8 0.7086698200D+06 0.1000000000D+01 0.1000000000D+01 9 0.4394484300D+06 0.1000000000D+01 0.1000000000D+01 10 0.2725033900D+06 0.1000000000D+01 0.1000000000D+01 11 0.1689802300D+06 0.1000000000D+01 0.1000000000D+01 12 0.1047851800D+06 0.1000000000D+01 0.1000000000D+01 13 0.6497762800D+05 0.1000000000D+01 0.1000000000D+01 14 0.4029283600D+05 0.1000000000D+01 0.1000000000D+01 15 0.2498571700D+05 0.1000000000D+01 0.1000000000D+01 16 0.1549372400D+05 0.1000000000D+01 0.1000000000D+01 17 0.9607707800D+04 0.1000000000D+01 0.1000000000D+01 18 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0.1000000000D+01 0.1000000000D+01 28 0.3018053500D+00 0.1000000000D+01 0.1000000000D+01 29 0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 NUMBER OF OPEN SHELL CONFG 14 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 6.0 1.0 2 0.0 0.0 0.0 1.0 0.0 5.0 2.0 3 0.0 0.0 0.0 1.0 0.0 4.0 3.0 4 0.0 0.0 0.0 1.0 0.0 3.0 4.0 5 0.0 0.0 0.0 1.0 0.0 2.0 5.0 6 0.0 0.0 0.0 1.0 0.0 1.0 6.0 7 0.0 0.0 0.0 1.0 0.0 0.0 7.0 8 0.0 0.0 0.0 0.0 1.0 6.0 1.0 9 0.0 0.0 0.0 0.0 1.0 5.0 2.0 10 0.0 0.0 0.0 0.0 1.0 4.0 3.0 11 0.0 0.0 0.0 0.0 1.0 3.0 4.0 12 0.0 0.0 0.0 0.0 1.0 2.0 5.0 13 0.0 0.0 0.0 0.0 1.0 1.0 6.0 14 0.0 0.0 0.0 0.0 1.0 0.0 7.0 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- 0.000000000000 P+ 0.000000000000 D- 0.400000000000 D+ 0.600000000000 F- 3.000000000000 F+ 4.000000000000 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.932400932400932D-03 2 0.195804195804196D-01 3 0.979020979020979D-01 4 0.163170163170163D+00 5 0.979020979020979D-01 6 0.195804195804196D-01 7 0.932400932400932D-03 8 0.139860139860140D-02 9 0.293706293706294D-01 10 0.146853146853147D+00 11 0.244755244755245D+00 12 0.146853146853147D+00 13 0.293706293706294D-01 14 0.139860139860140D-02 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -27507.40176249 eone -46588.56301999 etwo 19081.16125750 Rewinding file 20 etot -27539.08005214 eone -31154.34211281 etwo 3615.26206067 Rewinding file 20 etot -31248.81973048 eone -43013.60453770 etwo 11764.78480722 Rewinding file 20 etot -31306.51888874 eone -42689.12492865 etwo 11382.60603991 Rewinding file 20 etot -31321.05137943 eone -42520.84160179 etwo 11199.79022237 Rewinding file 20 etot -31323.84602971 eone -42448.15394958 etwo 11124.30791987 Rewinding file 20 etot -31324.30346548 eone -42432.46397622 etwo 11108.16051074 Rewinding file 20 etot -31324.39538299 eone -42430.14884380 etwo 11105.75346080 Rewinding file 20 etot -31324.41863646 eone -42428.74282060 etwo 11104.32418413 Rewinding file 20 etot -31324.42544664 eone -42427.80984764 etwo 11103.38440100 Rewinding file 20 etot -31324.42778075 eone -42427.25786597 etwo 11102.83008522 Rewinding file 20 etot -31324.42871258 eone -42426.93581334 etwo 11102.50710076 Rewinding file 20 etot -31324.42912575 eone -42426.74210980 etwo 11102.31298405 Rewinding file 20 etot -31324.42932021 eone -42426.62061080 etwo 11102.19129059 Rewinding file 20 etot -31324.42941477 eone -42426.54170684 etwo 11102.11229207 Rewinding file 20 etot -31324.42946156 eone -42426.48900644 etwo 11102.05954488 Rewinding file 20 etot -31324.42948498 eone -42426.45300300 etwo 11102.02351802 Rewinding file 20 etot -31324.42949679 eone -42426.42793384 etwo 11101.99843705 Rewinding file 20 etot -31324.42950276 eone -42426.41049828 etwo 11101.98099552 Rewinding file 20 etot -31324.42950580 eone -42426.39814826 etwo 11101.96864247 Rewinding file 20 etot -31324.42950734 eone -42426.38940696 etwo 11101.95989962 Rewinding file 20 etot -31324.42950813 eone -42426.38314180 etwo 11101.95363367 Rewinding file 20 etot -31324.42950853 eone -42426.37871792 etwo 11101.94920939 Rewinding file 20 etot -31324.42950874 eone -42426.37556237 etwo 11101.94605364 Rewinding file 20 etot -31324.42950884 eone -42426.37337334 etwo 11101.94386450 Rewinding file 20 etot -31324.42950889 eone -42426.37172855 etwo 11101.94221965 Rewinding file 20 etot -31324.42950892 eone -42426.37059921 etwo 11101.94109029 Rewinding file 20 etot -31324.42950894 eone -42426.36974018 etwo 11101.94023125 Rewinding file 20 etot -31324.42950894 eone -42426.36920704 etwo 11101.93969810 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 CURIUM [RN]7S(2)6D(1)5F(7), 9D, 28s21p15d13f gaussian nucleus Cm Blend20 term48 add s 08 terms NUCLEAR CHARGE 96.00000 NUCLEAR RADIUS 0.14187203D-03 MASS NUMBER 247.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 ENERGIES TOTAL -0.31324429508943E+05 MASS -0.31286667642211D+05 KINETIC 0.70502019210530D+05 POTNTAL -0.70539781077261D+05 SCF ITERATION NO 29 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.734D-04 VCTR(SMAL) 0.127D-06 TOTL ENRGY 0.712D-08 D(LL)-MTRX 0.404D-03 D(SL)-MTRX 0.189D-05 D(SS)-MTRX 0.461D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.7481868D+03 -9.0879626D+02 -2.3593144D+02 -6.3465289D+01 -1.5043634D+01 -2.4702126D+00 -2.1670012D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -6.6727481D-08 2.8236839D-08 -1.3843099D-08 7.2561494D-09 -3.6836142D-09 1.6523671D-09 4.7570296D-10 2 3.8863741D-07 -1.6446060D-07 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6.8179734D-04 64 -2.3475308D-07 3.6516361D-04 65 -9.9472869D-08 1.7281578D-04 66 -5.2450010D-08 7.0350717D-05 67 -5.9229831D-09 2.3389868D-05 68 -1.0338867D-08 5.8622157D-06 69 4.2217178D-09 1.0095369D-06 70 -2.8334276D-09 1.1595193D-07 71 1.1687597D-09 1.0245172D-08 72 -2.7130077D-10 6.4738269D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.495581280826D+05 0.132360654611D+03 0.128071467318D-01 0.231815279895D-03 0.542765386487D-05 0.156014923017D-06 2 0.818880131702D+04 0.338027499504D+02 0.528825127796D-01 0.338782009372D-02 0.248974067400D-03 0.206861056337D-04 3 0.195073731043D+04 0.122486010112D+02 0.137842778292D+00 0.219177920333D-01 0.383777026020D-02 0.732518909107D-03 4 0.536482951728D+03 0.524265036900D+01 0.298471479887D+00 0.100678785450D+00 0.368528974949D-01 0.144969286991D-01 5 0.138618326527D+03 0.232828271697D+01 0.617940174326D+00 0.426595556484D+00 0.318230135524D+00 0.254448561452D+00 6 0.281034814461D+02 0.977588193805D+00 0.136749722822D+01 0.209210189031D+01 0.349374546751D+01 0.633573536612D+01 7 0.238199627060D+01 0.306293205429D+00 0.408136232030D+01 0.189654221749D+02 0.989089028339D+02 0.575896939168D+03 P- 1 0.265296149090D+04 0.337456173222D+02 0.426065624342D-01 0.231589078124D-02 0.152212859857D-03 0.119058830865D-04 2 0.658087719375D+03 0.121486248821D+02 0.129276815938D+00 0.196330737169D-01 0.332046674410D-02 0.618340989736D-03 3 0.179710712409D+03 0.513226885873D+01 0.296243442506D+00 0.999879179819D-01 0.368022813021D-01 0.146286659750D-01 4 0.445468413803D+02 0.221785565831D+01 0.639971248928D+00 0.459678411162D+00 0.358389832114D+00 0.301055554829D+00 5 0.802915587269D+01 0.876134163014D+00 0.151255203378D+01 0.257684362772D+01 0.483675965494D+01 0.996822354881D+01 P+ 1 0.788073995470D+03 0.239326423633D+02 0.533592054895D-01 0.347294477970D-02 0.267269005431D-03 0.237775100227D-04 2 0.199178491045D+03 0.955755878879D+01 0.148484060099D+00 0.256679189498D-01 0.492148177980D-02 0.103483533291D-02 3 0.559284584825D+02 0.427046288130D+01 0.332414221643D+00 0.125560473950D+00 0.516689806454D-01 0.229407785926D-01 4 0.141028206346D+02 0.190130394926D+01 0.715904409061D+00 0.574920864518D+00 0.501477546643D+00 0.471762742143D+00 5 0.234701272408D+01 0.732406713415D+00 0.176215952066D+01 0.350883747778D+01 0.774781349985D+01 0.189340884414D+02 D- 1 0.112563386390D+03 0.944041140768D+01 0.127907383390D+00 0.192091351687D-01 0.332124772956D-02 0.651440187872D-03 2 0.304575338979D+02 0.408757344702D+01 0.327702655046D+00 0.123712241617D+00 0.515720813674D-01 0.234946081595D-01 3 0.680699101598D+01 0.168006507474D+01 0.792910311746D+00 0.713993014350D+00 0.708745223162D+00 0.771690837028D+00 4 0.506209464516D+00 0.431759720575D+00 0.302547043070D+01 0.110425132538D+02 0.479605643041D+02 0.245141636573D+03 D+ 1 0.984149339304D+02 0.894023178882D+01 0.133516032066D+00 0.208038118465D-01 0.371869343061D-02 0.752405257307D-03 2 0.266980136301D+02 0.391237308817D+01 0.338485616243D+00 0.131749508351D+00 0.565941959317D-01 0.265542743178D-01 3 0.594616511121D+01 0.161199361858D+01 0.820199441128D+00 0.763767600986D+00 0.784382604692D+00 0.884206834237D+00 4 0.422496376131D+00 0.407312373640D+00 0.318527874292D+01 0.122136124979D+02 0.556090009843D+02 0.297280459464D+03 F- 1 0.160814593740D+02 0.364871302629D+01 0.324416841285D+00 0.122611315819D+00 0.532874824392D-01 0.263440858452D-01 2 0.216442531143D+01 0.111651828632D+01 0.118568875341D+01 0.170826672814D+01 0.295610930371D+01 0.614483619107D+01 F+ 1 0.154456169666D+02 0.358311787163D+01 0.329642320273D+00 0.126435421835D+00 0.557232815021D-01 0.279241815440D-01 2 0.203851928309D+01 0.108625309393D+01 0.122044991617D+01 0.181861969983D+01 0.327507860774D+01 0.712925788618D+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 97 97 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment BERKELIUM [RN]7S(2)6D(1)5F(8), 8H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 97.00000 MASS NUMBER 247.00000 NUCLEAR RADIUS (COMPUTED) 0.14187203D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 0.1000000000D+01 0.1000000000D+01 35 0.3773296800D+01 0.1000000000D+01 0.1000000000D+01 36 0.2221829300D+01 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0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 NUMBER OF OPEN SHELL CONFG 14 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 1.0 0.0 6.0 2.0 2 0.0 0.0 0.0 1.0 0.0 5.0 3.0 3 0.0 0.0 0.0 1.0 0.0 4.0 4.0 4 0.0 0.0 0.0 1.0 0.0 3.0 5.0 5 0.0 0.0 0.0 1.0 0.0 2.0 6.0 6 0.0 0.0 0.0 1.0 0.0 1.0 7.0 7 0.0 0.0 0.0 1.0 0.0 0.0 8.0 8 0.0 0.0 0.0 0.0 1.0 6.0 2.0 9 0.0 0.0 0.0 0.0 1.0 5.0 3.0 10 0.0 0.0 0.0 0.0 1.0 4.0 4.0 11 0.0 0.0 0.0 0.0 1.0 3.0 5.0 12 0.0 0.0 0.0 0.0 1.0 2.0 6.0 13 0.0 0.0 0.0 0.0 1.0 1.0 7.0 14 0.0 0.0 0.0 0.0 1.0 0.0 8.0 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- 0.400000000000 D+ 0.600000000000 F- 3.428571428571 F+ 4.571428571429 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.372960372960373D-02 2 0.447552447552448D-01 3 0.139860139860140D+00 4 0.149184149184149D+00 5 0.559440559440559D-01 6 0.639360639360639D-02 7 0.133200133200133D-03 8 0.559440559440559D-02 9 0.671328671328671D-01 10 0.209790209790210D+00 11 0.223776223776224D+00 12 0.839160839160839D-01 13 0.959040959040959D-02 14 0.199800199800200D-03 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -28251.97380696 eone -47862.24890101 etwo 19610.27509405 Rewinding file 20 etot -28253.72016179 eone -31934.21148639 etwo 3680.49132460 Rewinding file 20 etot -31860.89452213 eone -45610.50560171 etwo 13749.61107958 Rewinding file 20 etot -32169.68597325 eone -43395.12350060 etwo 11225.43752735 Rewinding file 20 etot -32182.52477223 eone -43691.15789577 etwo 11508.63312354 Rewinding file 20 etot -32183.19210740 eone -43524.16111452 etwo 11340.96900712 Rewinding file 20 etot -32183.35330504 eone -43608.13346396 etwo 11424.78015893 Rewinding file 20 etot -32183.39510042 eone -43559.92219458 etwo 11376.52709417 Rewinding file 20 etot -32183.40601675 eone -43583.48308109 etwo 11400.07706434 Rewinding file 20 etot -32183.40891780 eone -43571.21573933 etwo 11387.80682152 Rewinding file 20 etot -32183.40967502 eone -43577.10623269 etwo 11393.69655767 Rewinding file 20 etot -32183.40987804 eone -43574.07279102 etwo 11390.66291298 Rewinding file 20 etot -32183.40993370 eone -43575.50693202 etwo 11392.09699832 Rewinding file 20 etot -32183.40994952 eone -43574.75840192 etwo 11391.34845240 Rewinding file 20 etot -32183.40995419 eone -43575.10470423 etwo 11391.69475004 Rewinding file 20 etot -32183.40995562 eone -43574.91948384 etwo 11391.50952822 Rewinding file 20 etot -32183.40995608 eone -43575.00247883 etwo 11391.59252276 Rewinding file 20 etot -32183.40995623 eone -43574.95633470 etwo 11391.54637848 Rewinding file 20 etot -32183.40995628 eone -43574.97600558 etwo 11391.56604930 Rewinding file 20 etot -32183.40995629 eone -43574.96441494 etwo 11391.55445864 Rewinding file 20 etot -32183.40995630 eone -43574.96904296 etwo 11391.55908666 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 BERKELIUM [RN]7S(2)6D(1)5F(8), 8H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 97.00000 NUCLEAR RADIUS 0.14187203D-03 MASS NUMBER 247.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 1 1 1 1 ENERGIES TOTAL -0.32183409956300E+05 MASS -0.32141906100856D+05 KINETIC 0.72693603181971D+05 POTNTAL -0.72735107037415D+05 SCF ITERATION NO 21 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.997D-04 VCTR(SMAL) 0.125D-06 TOTL ENRGY 0.569D-08 D(LL)-MTRX 0.126D-03 D(SL)-MTRX 0.156D-05 D(SS)-MTRX 0.495D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.8714550D+03 -9.3606104D+02 -2.4371499D+02 -6.5881969D+01 -1.5678880D+01 -2.5526226D+00 -2.2053726D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -7.0677927D-08 3.0074095D-08 -1.4757470D-08 7.7479973D-09 -3.9508619D-09 1.7739517D-09 -5.0581688D-10 2 4.1167420D-07 -1.7517357D-07 8.5959937D-08 -4.5131005D-08 2.3012042D-08 -1.0332414D-08 2.9460632D-09 3 -1.3606929D-06 5.7900624D-07 -2.8413434D-07 1.4917790D-07 -7.6059080D-08 3.4149806D-08 -9.7367982D-09 4 3.5236373D-06 -1.4994225D-06 7.3584090D-07 -3.8633774D-07 1.9695388D-07 -8.8426679D-08 2.5211453D-08 5 -8.2548989D-06 3.5128011D-06 -1.7240108D-06 9.0516179D-07 -4.6137735D-07 2.0713147D-07 -5.9053587D-08 6 1.8947163D-05 -8.0628662D-06 3.9573757D-06 -2.0777667D-06 1.0588757D-06 -4.7533184D-07 1.3551347D-07 7 -4.3996174D-05 1.8721947D-05 -9.1896460D-06 4.8249297D-06 -2.4584203D-06 1.1034891D-06 -3.1458671D-07 8 9.9723799D-05 -4.2433183D-05 2.0829229D-05 -1.0936202D-05 5.5714244D-06 -2.5006103D-06 7.1286724D-07 9 -1.8975637D-04 8.0731789D-05 -3.9629044D-05 2.0806809D-05 -1.0599231D-05 4.7570648D-06 -1.3561173D-06 10 2.0308960D-04 -8.6378053D-05 4.2396454D-05 -2.2259407D-05 1.1340513D-05 -5.0900706D-06 1.4510698D-06 11 1.1733991D-05 -5.0416439D-06 2.4893949D-06 -1.3081390D-06 6.5930646D-07 -2.9426501D-07 8.3771502D-08 12 3.3278794D-04 -1.4175489D-04 6.9591854D-05 -3.6540066D-05 1.8618623D-05 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-4.8559880D-05 6 -1.7392397D-04 -6.1290953D-05 7 -6.3052593D-04 -2.2269574D-04 8 -1.3494261D-03 -4.7669492D-04 9 -3.4326195D-03 -1.2153052D-03 10 -7.7652728D-03 -2.7532791D-03 11 -1.7039354D-02 -6.0497290D-03 12 -3.3853279D-02 -1.2029284D-02 13 -6.2920424D-02 -2.2449786D-02 14 -1.0583790D-01 -3.7709393D-02 15 -1.5484542D-01 -5.3997812D-02 16 -1.9646090D-01 -6.5348875D-02 17 -2.1718165D-01 -6.6680348D-02 18 -1.9894185D-01 -4.4720662D-02 19 -1.4533239D-01 8.0015301D-03 20 -8.2410205D-02 7.8028928D-02 21 -3.4646126D-02 1.4431595D-01 22 -1.0198773D-02 1.8866301D-01 23 -2.1547563D-03 2.0217923D-01 24 -4.1762677D-04 1.8904481D-01 25 -1.7814381D-04 1.5976373D-01 26 -8.6973780D-05 1.2359822D-01 27 -7.5162336D-05 8.6927679D-02 28 -3.1872565D-05 5.4733473D-02 29 -2.8600304D-05 3.0261495D-02 30 -5.2141377D-06 1.4263490D-02 31 -7.5576897D-06 5.4167014D-03 32 1.4371964D-06 1.5353196D-03 33 -1.7134350D-06 2.9980156D-04 34 7.4161801D-07 4.3066468D-05 35 -2.8824501D-07 4.8469232D-06 36 5.7862893D-08 5.1008778D-07 37 -5.8004021D-06 -2.0423458D-06 38 6.2474859D-06 2.2017809D-06 39 -2.0781569D-05 -7.3238916D-06 40 -8.3270517D-07 -2.8205816D-07 41 -5.1551974D-05 -1.8184737D-05 42 -6.4555028D-05 -2.2732133D-05 43 -1.7997833D-04 -6.3539788D-05 44 -3.3577951D-04 -1.1854602D-04 45 -7.0589203D-04 -2.4980106D-04 46 -1.3461258D-03 -4.7704665D-04 47 -2.4589282D-03 -8.7265523D-04 48 -4.0752999D-03 -1.4474941D-03 49 -6.2981121D-03 -2.2463167D-03 50 -8.8094580D-03 -3.1377515D-03 51 -1.0697852D-02 -3.7295859D-03 52 -1.1261490D-02 -3.7451588D-03 53 -1.0322893D-02 -3.1690627D-03 54 -7.8407530D-03 -1.7631484D-03 55 -4.7469556D-03 2.6006148D-04 56 -2.2312968D-03 2.1101392D-03 57 -7.7697595D-04 3.2353250D-03 58 -1.8979115D-04 3.5049523D-03 59 -3.3023372D-05 3.1126079D-03 60 -5.4595576D-06 2.4115377D-03 61 -1.7797417D-06 1.6887892D-03 62 -8.4340622D-07 1.0825180D-03 63 -4.8147005D-07 6.3088875D-04 64 -2.4136728D-07 3.2911834D-04 65 -1.0450730D-07 1.5079732D-04 66 -4.9871599D-08 5.8878700D-05 67 -5.5177750D-09 1.8537508D-05 68 -9.6414321D-09 4.3471425D-06 69 4.3472684D-09 7.0710856D-07 70 -2.8904150D-09 8.2280660D-08 71 1.2174696D-09 8.4104905D-09 72 -2.8584062D-10 5.5324505D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.520479451261D+05 0.135011961459D+03 0.126022521316D-01 0.224828160822D-03 0.519310106904D-05 0.147343683917D-06 2 0.868951546094D+04 0.345674320246D+02 0.520075200393D-01 0.327966906218D-02 0.237344146835D-03 0.194232955110D-04 3 0.207409469436D+04 0.125065618839D+02 0.135648301150D+00 0.212326931534D-01 0.366016966878D-02 0.687815551145D-03 4 0.572691288958D+03 0.535368647485D+01 0.293440486194D+00 0.973255437320D-01 0.350260027756D-01 0.135442859269D-01 5 0.149392013474D+03 0.238411002579D+01 0.605672652639D+00 0.409881107386D+00 0.299694411794D+00 0.234828471619D+00 6 0.303681299840D+02 0.100040455707D+01 0.133928248036D+01 0.200718982855D+01 0.328437879170D+01 0.583745201734D+01 7 0.252433217324D+01 0.310928581235D+00 0.402129098329D+01 0.184210226548D+02 0.947686702698D+02 0.544663899756D+03 P- 1 0.282684528366D+04 0.345195597411D+02 0.418301584896D-01 0.223578403841D-02 0.144610659324D-03 0.111549920267D-04 2 0.703522273761D+03 0.124082404804D+02 0.127129496659D+00 0.189951445121D-01 0.316109896085D-02 0.579275925308D-03 3 0.192964292052D+03 0.524361586674D+01 0.291037499023D+00 0.965199904165D-01 0.349030439480D-01 0.136280230345D-01 4 0.483224329890D+02 0.227337434206D+01 0.626536117099D+00 0.440643435058D+00 0.336330320610D+00 0.276525431291D+00 5 0.872236527631D+01 0.897267123634D+00 0.147995135481D+01 0.246771142526D+01 0.453466244834D+01 0.915194575568D+01 P+ 1 0.807769364109D+03 0.242244728599D+02 0.527284181847D-01 0.339174837251D-02 0.257985510835D-03 0.226855692597D-04 2 0.204843792761D+03 0.968805124064D+01 0.146582684397D+00 0.250185534306D-01 0.473615640944D-02 0.983165900243D-03 3 0.578129178533D+02 0.433865816905D+01 0.327518548164D+00 0.121895389836D+00 0.494157851534D-01 0.216093119848D-01 4 0.147184893357D+02 0.193960008791D+01 0.702873040658D+00 0.554254541197D+00 0.474658258927D+00 0.438338107394D+00 5 0.243351372946D+01 0.744630038535D+00 0.173423978872D+01 0.340022325020D+01 0.739748349446D+01 0.178247369780D+02 D- 1 0.115758783825D+03 0.957082970299D+01 0.126188817476D+00 0.186973031505D-01 0.318938331050D-02 0.617137269792D-03 2 0.315157332246D+02 0.415654962395D+01 0.322430751016D+00 0.119760773431D+00 0.491069185001D-01 0.219973541419D-01 3 0.713195717759D+01 0.171839508477D+01 0.776243153265D+00 0.684353465260D+00 0.664959283850D+00 0.708528380455D+00 4 0.513253217677D+00 0.434609961797D+00 0.301375914704D+01 0.109997989800D+02 0.479454277451D+02 0.246589653070D+03 D+ 1 0.100892192282D+03 0.905238100687D+01 0.131849509256D+00 0.202855351344D-01 0.357997608728D-02 0.715036420079D-03 2 0.275440575185D+02 0.397474509207D+01 0.333239989246D+00 0.127687683741D+00 0.539793611968D-01 0.249166071532D-01 3 0.620991235463D+01 0.164723534399D+01 0.803507120122D+00 0.733066679952D+00 0.737469848200D+00 0.814173490937D+00 4 0.425551058830D+00 0.409100265483D+00 0.317899364354D+01 0.122108081975D+02 0.558821099255D+02 0.301025865428D+03 F- 1 0.166536312749D+02 0.371458827818D+01 0.318378521366D+00 0.117982906026D+00 0.502328884068D-01 0.243100982790D-01 2 0.231738452095D+01 0.115652495151D+01 0.114415042350D+01 0.158787798055D+01 0.264104284538D+01 0.526643720396D+01 F+ 1 0.159819710432D+02 0.364653450326D+01 0.323595105908D+00 0.121723162566D+00 0.525652828394D-01 0.257904514102D-01 2 0.217924786256D+01 0.112441262728D+01 0.117844941093D+01 0.169281319867D+01 0.293295852575D+01 0.613251655213D+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 98 98 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment CALIFORNIUM [RN]7S(2)5F(10), 5I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 98.00000 MASS NUMBER 251.00000 NUCLEAR RADIUS (COMPUTED) 0.14255911D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 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OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 5 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 4.0 2 0.0 0.0 0.0 0.0 0.0 5.0 5.0 3 0.0 0.0 0.0 0.0 0.0 4.0 6.0 4 0.0 0.0 0.0 0.0 0.0 3.0 7.0 5 0.0 0.0 0.0 0.0 0.0 2.0 8.0 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- 4.285714285714 F+ 5.714285714286 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.699300699300699D-01 2 0.335664335664336D+00 3 0.419580419580420D+00 4 0.159840159840160D+00 5 0.149850149850150D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -28981.09287629 eone -49219.20459573 etwo 20238.11171945 Rewinding file 20 etot -28925.46065009 eone -32620.10630277 etwo 3694.64565268 Rewinding file 20 etot -32719.93011061 eone -46897.44322277 etwo 14177.51311217 Rewinding file 20 etot -33045.42213690 eone -44573.75032544 etwo 11528.32818854 Rewinding file 20 etot -33058.43626646 eone -44875.41676117 etwo 11816.98049471 Rewinding file 20 etot -33059.06124635 eone -44712.05622936 etwo 11652.99498301 Rewinding file 20 etot -33059.22304229 eone -44807.46161338 etwo 11748.23857109 Rewinding file 20 etot -33059.27949013 eone -44744.39369449 etwo 11685.11420436 Rewinding file 20 etot -33059.29903056 eone -44780.40649477 etwo 11721.10746421 Rewinding file 20 etot -33059.30588454 eone -44758.24800283 etwo 11698.94211829 Rewinding file 20 etot -33059.30818775 eone -44770.68916465 etwo 11711.38097690 Rewinding file 20 etot -33059.30896479 eone -44763.20998740 etwo 11703.90102260 Rewinding file 20 etot -33059.30922354 eone -44767.39185103 etwo 11708.08262749 Rewinding file 20 etot -33059.30930991 eone -44764.89443807 etwo 11705.58512816 Rewinding file 20 etot -33059.30933864 eone -44766.28998397 etwo 11706.98064533 Rewinding file 20 etot -33059.30934821 eone -44765.45826316 etwo 11706.14891496 Rewinding file 20 etot -33059.30935139 eone -44765.92303837 etwo 11706.61368698 Rewinding file 20 etot -33059.30935245 eone -44765.64627216 etwo 11706.33691971 Rewinding file 20 etot -33059.30935280 eone -44765.80094083 etwo 11706.49158802 Rewinding file 20 etot -33059.30935292 eone -44765.70877780 etwo 11706.39942488 Rewinding file 20 etot -33059.30935296 eone -44765.76025400 etwo 11706.45090104 Rewinding file 20 etot -33059.30935297 eone -44765.72958028 etwo 11706.42022731 Rewinding file 20 etot -33059.30935298 eone -44765.74668774 etwo 11706.43733476 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 CALIFORNIUM [RN]7S(2)5F(10), 5I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 98.00000 NUCLEAR RADIUS 0.14255911D-03 MASS NUMBER 251.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 ENERGIES TOTAL -0.33059309352978E+05 MASS -0.33013385248412D+05 KINETIC 0.74944193662079D+05 POTNTAL -0.74990117766645D+05 SCF ITERATION NO 23 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.385D-04 VCTR(SMAL) 0.133D-06 TOTL ENRGY 0.477D-08 D(LL)-MTRX 0.456D-04 D(SL)-MTRX 0.772D-06 D(SS)-MTRX 0.154D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -4.9969741D+03 -9.6378670D+02 -2.5146875D+02 -6.8134789D+01 -1.6107278D+01 -2.4799496D+00 -1.9876859D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -8.5731174D-08 3.6682343D-08 -1.8018345D-08 9.4768977D-09 -4.8485855D-09 2.1523191D-09 -5.5525500D-10 2 4.9761402D-07 -2.1292020D-07 1.0458834D-07 -5.5008431D-08 2.8143579D-08 -1.2493152D-08 3.2228212D-09 3 -1.6350322D-06 6.9961412D-07 -3.4366756D-07 1.8075201D-07 -9.2475987D-08 4.1050698D-08 -1.0589204D-08 4 4.1932667D-06 -1.7942976D-06 8.8144448D-07 -4.6360070D-07 2.3717972D-07 -1.0528457D-07 2.7157337D-08 5 -9.6788994D-06 4.1416911D-06 -2.0347300D-06 1.0702069D-06 -5.4749325D-07 2.4302862D-07 -6.2684677D-08 6 2.1762370D-05 -9.3124380D-06 4.5753826D-06 -2.4066169D-06 1.2310798D-06 -5.4645263D-07 1.4094202D-07 7 -4.9288272D-05 2.1090893D-05 -1.0363199D-05 5.4512334D-06 -2.7882931D-06 1.2376299D-06 -3.1920240D-07 8 1.0888336D-04 -4.6589427D-05 2.2893437D-05 -1.2042852D-05 6.1594650D-06 -2.7339061D-06 7.0509970D-07 9 -2.0240202D-04 8.6593475D-05 -4.2551268D-05 2.2383957D-05 -1.1448175D-05 5.0812594D-06 -1.3104923D-06 10 2.1144838D-04 -9.0435998D-05 4.4434150D-05 -2.3373014D-05 1.1954834D-05 -5.3062849D-06 1.3685409D-06 11 1.6532743D-05 -7.1275630D-06 3.5218810D-06 -1.8588010D-06 9.4650552D-07 -4.1936420D-07 1.0808361D-07 12 3.4793159D-04 -1.4904151D-04 7.3244470D-05 -3.8528566D-05 1.9708300D-05 -8.7480232D-06 2.2562105D-06 13 2.8683331D-04 -1.2333282D-04 6.0696608D-05 -3.1950945D-05 1.6331004D-05 -7.2466392D-06 1.8687793D-06 14 6.6936745D-04 -2.8773987D-04 1.4148980D-04 -7.4437816D-05 3.8079227D-05 -1.6902750D-05 4.3594053D-06 15 7.5647250D-04 -3.2660062D-04 1.6082975D-04 -8.4670988D-05 4.3284625D-05 -1.9207992D-05 4.9535294D-06 16 1.3008739D-03 -5.6233459D-04 2.7677750D-04 -1.4564504D-04 7.4513197D-05 -3.3076179D-05 8.5306574D-06 17 1.6496258D-03 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-7.7144619D-03 -1.5907234D-03 55 -4.5433773D-03 4.9225879D-04 56 -2.0605761D-03 2.3098328D-03 57 -6.8780112D-04 3.3305581D-03 58 -1.6093713D-04 3.4829262D-03 59 -2.7756818D-05 3.0227749D-03 60 -5.0438244D-06 2.3160311D-03 61 -1.9566412D-06 1.6269954D-03 62 -9.6803740D-07 1.0674585D-03 63 -6.0791012D-07 6.5400161D-04 64 -3.1602918D-07 3.6948646D-04 65 -1.6513962D-07 1.8919784D-04 66 -7.9010425D-08 8.5729696D-05 67 -2.2345958D-08 3.2896762D-05 68 -1.4556878D-08 9.8882369D-06 69 2.8427299D-09 2.0603955D-06 70 -3.0518465D-09 2.4738164D-07 71 1.2372839D-09 1.4240627D-08 72 -2.9707129D-10 1.1198901D-10 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.546597612692D+05 0.137728422442D+03 0.124004949739D-01 0.218055705227D-03 0.496903655519D-05 0.139173423370D-06 2 0.922128217233D+04 0.353546849064D+02 0.511464550075D-01 0.317497454601D-02 0.226262697077D-03 0.182385251659D-04 3 0.220524019321D+04 0.127709665128D+02 0.133493853114D+00 0.205707684546D-01 0.349127440513D-02 0.645969839489D-03 4 0.611207058225D+03 0.546673066111D+01 0.288532499070D+00 0.941092543047D-01 0.333034058196D-01 0.126614692774D-01 5 0.160706442124D+03 0.243911338143D+01 0.594167035337D+00 0.394557151353D+00 0.283101812453D+00 0.217699430095D+00 6 0.319518841065D+02 0.101150443753D+01 0.132629326242D+01 0.197143806173D+01 0.320599461342D+01 0.567598573148D+01 7 0.218030634821D+01 0.293498968321D+00 0.423725231067D+01 0.205144865249D+02 0.111952088614D+03 0.684463668519D+03 P- 1 0.301450267074D+04 0.353192200606D+02 0.410646833871D-01 0.215821803499D-02 0.137372944118D-03 0.104521880152D-04 2 0.752648704051D+03 0.126750735425D+02 0.125019843581D+00 0.183787932923D-01 0.300963817829D-02 0.542751792645D-03 3 0.207303334457D+03 0.535720600371D+01 0.285960104177D+00 0.931971177693D-01 0.331155037032D-01 0.127030989611D-01 4 0.523369134029D+02 0.232769627421D+01 0.614070538492D+00 0.423420363546D+00 0.316898674421D+00 0.255525854196D+00 5 0.915236494248D+01 0.904284608463D+00 0.147002280627D+01 0.243951430291D+01 0.447277198893D+01 0.902966022210D+01 P+ 1 0.827807846814D+03 0.245175554236D+02 0.521102241902D-01 0.331311378432D-02 0.249100352597D-03 0.216526889271D-04 2 0.210627250066D+03 0.981922597211D+01 0.144722955969D+00 0.243915491301D-01 0.455950381239D-02 0.934548623238D-03 3 0.597365115632D+02 0.440699110415D+01 0.322761458877D+00 0.118386626597D+00 0.472911962481D-01 0.203732437942D-01 4 0.153057132642D+02 0.197510252332D+01 0.691266489673D+00 0.536309228482D+00 0.452021988621D+00 0.410997806529D+00 5 0.239214089975D+01 0.739126397548D+00 0.174652530009D+01 0.345923532775D+01 0.763370985678D+01 0.187363009343D+02 D- 1 0.119019543653D+03 0.970193394052D+01 0.124509111420D+00 0.182038870883D-01 0.306399789805D-02 0.584965961665D-03 2 0.325956119395D+02 0.422560848773D+01 0.317328040549D+00 0.115999387665D+00 0.468003005949D-01 0.206211240908D-01 3 0.742570153693D+01 0.175177919170D+01 0.762571688954D+00 0.661007265619D+00 0.632078991184D+00 0.663659641951D+00 D+ 1 0.103405113372D+03 0.916471933810D+01 0.130222040503D+00 0.197858521473D-01 0.344795182701D-02 0.679931091775D-03 2 0.284021553910D+02 0.403699835943D+01 0.328167590193D+00 0.123822754909D+00 0.515324152956D-01 0.234104429493D-01 3 0.643968805383D+01 0.167699268706D+01 0.790243550694D+00 0.709728147011D+00 0.703658263913D+00 0.766795549869D+00 F- 1 0.172353161405D+02 0.378036680699D+01 0.312577185739D+00 0.113627972393D+00 0.474216515796D-01 0.224822097488D-01 2 0.236432874298D+01 0.116480679331D+01 0.114764872849D+01 0.162259230144D+01 0.280592136890D+01 0.595063375653D+01 F+ 1 0.165259178569D+02 0.370974056245D+01 0.317791572284D+00 0.117292950898D+00 0.496606599029D-01 0.238741530841D-01 2 0.220164645914D+01 0.112598807836D+01 0.119219186024D+01 0.176764743189D+01 0.324464497114D+01 0.739334311611D+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 99 99 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment EINSTEINIUM [RN]7S(2)5F(11), 4I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 99.00000 MASS NUMBER 252.00000 NUCLEAR RADIUS (COMPUTED) 0.14272974D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 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0.1000000000D+01 0.1000000000D+01 37 0.1308279100D+01 0.1000000000D+01 0.1000000000D+01 38 0.7703536100D+00 0.1000000000D+01 0.1000000000D+01 39 0.4536071000D+00 0.1000000000D+01 0.1000000000D+01 40 0.2670973400D+00 0.1000000000D+01 0.1000000000D+01 41 0.1572748500D+00 0.1000000000D+01 0.1000000000D+01 42 0.9260810500D-01 0.1000000000D+01 0.1000000000D+01 43 0.5453040400D-01 0.1000000000D+01 0.1000000000D+01 44 0.3210912200D-01 0.1000000000D+01 0.1000000000D+01 45 0.1890680500D-01 0.1000000000D+01 0.1000000000D+01 46 0.1113288900D-01 0.1000000000D+01 0.1000000000D+01 47 0.6555375700D-02 0.1000000000D+01 0.1000000000D+01 48 0.3860000000D-02 0.1000000000D+01 0.1000000000D+01 P+ 1 0.2010000000D+08 0.1000000000D+01 0.1000000000D+01 2 0.1246407500D+08 0.1000000000D+01 0.1000000000D+01 3 0.7729012700D+07 0.1000000000D+01 0.1000000000D+01 4 0.4792785700D+07 0.1000000000D+01 0.1000000000D+01 5 0.2972021800D+07 0.1000000000D+01 0.1000000000D+01 6 0.1842960300D+07 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 4 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 5.0 2 0.0 0.0 0.0 0.0 0.0 5.0 6.0 3 0.0 0.0 0.0 0.0 0.0 4.0 7.0 4 0.0 0.0 0.0 0.0 0.0 3.0 8.0 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- 4.714285714286 F+ 6.285714285714 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.153846153846154D+00 2 0.461538461538462D+00 3 0.329670329670330D+00 4 0.549450549450549D-01 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -29754.78078019 eone -50545.18613451 etwo 20790.40535432 Rewinding file 20 etot -29666.73857944 eone -33428.01298514 etwo 3761.27440570 Rewinding file 20 etot -33599.31913147 eone -48167.66531073 etwo 14568.34617926 Rewinding file 20 etot -33938.14896445 eone -45749.77144775 etwo 11811.62248329 Rewinding file 20 etot -33951.69735878 eone -46083.01204247 etwo 12131.31468370 Rewinding file 20 etot -33952.39495226 eone -45900.29147706 etwo 11947.89652480 Rewinding file 20 etot -33952.58396270 eone -46009.50232972 etwo 12056.91836702 Rewinding file 20 etot -33952.65279233 eone -45936.45267196 etwo 11983.79987963 Rewinding file 20 etot -33952.67765015 eone -45979.18707401 etwo 12026.50942386 Rewinding file 20 etot -33952.68672728 eone -45952.52582511 etwo 11999.83909784 Rewinding file 20 etot -33952.68990503 eone -45967.89918768 etwo 12015.20928265 Rewinding file 20 etot -33952.69102219 eone -45958.52094411 etwo 12005.82992192 Rewinding file 20 etot -33952.69140978 eone -45963.91395100 etwo 12011.22254122 Rewinding file 20 etot -33952.69154461 eone -45960.64720776 etwo 12007.95566315 Rewinding file 20 etot -33952.69159134 eone -45962.52665688 etwo 12009.83506554 Rewinding file 20 etot -33952.69160755 eone -45961.39158714 etwo 12008.69997960 Rewinding file 20 etot -33952.69161317 eone -45962.04527165 etwo 12009.35365848 Rewinding file 20 etot -33952.69161512 eone -45961.65105286 etwo 12008.95943774 Rewinding file 20 etot -33952.69161579 eone -45961.87838598 etwo 12009.18677019 Rewinding file 20 etot -33952.69161603 eone -45961.74144462 etwo 12009.04982860 Rewinding file 20 etot -33952.69161611 eone -45961.82042595 etwo 12009.12880984 Rewinding file 20 etot -33952.69161614 eone -45961.77294190 etwo 12009.08132576 Rewinding file 20 etot -33952.69161615 eone -45961.80025094 etwo 12009.10863479 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 EINSTEINIUM [RN]7S(2)5F(11), 4I, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 99.00000 NUCLEAR RADIUS 0.14272974D-03 MASS NUMBER 252.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 ENERGIES TOTAL -0.33952691616146E+05 MASS -0.33902114811442D+05 KINETIC 0.77260785709766D+05 POTNTAL -0.77311362514470D+05 SCF ITERATION NO 23 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.470D-04 VCTR(SMAL) 0.185D-06 TOTL ENRGY 0.920D-08 D(LL)-MTRX 0.553D-04 D(SL)-MTRX 0.111D-05 D(SS)-MTRX 0.198D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.1253388D+03 -9.9242848D+02 -2.5963619D+02 -7.0660029D+01 -1.6759214D+01 -2.5567499D+00 -2.0133801D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -9.3621248D-08 4.0284406D-08 -1.9806848D-08 1.0433224D-08 -5.3598823D-09 2.3812122D-09 -6.0756617D-10 2 5.4303373D-07 -2.3366562D-07 1.1489022D-07 -6.0519722D-08 3.1090648D-08 -1.3812820D-08 3.5241099D-09 3 -1.7821571D-06 7.6686966D-07 -3.7707289D-07 1.9863520D-07 -1.0204321D-07 4.5336401D-08 -1.1566089D-08 4 4.5616662D-06 -1.9629468D-06 9.6524081D-07 -5.0850195D-07 2.6122463D-07 -1.1606140D-07 2.9607531D-08 5 -1.0497304D-05 4.5172335D-06 -2.2214285D-06 1.1703782D-06 -6.0122848D-07 2.6713104D-07 -6.8142356D-08 6 2.3501252D-05 -1.0113273D-05 4.9738396D-06 -2.6207896D-06 1.3462810D-06 -5.9817972D-07 1.5258334D-07 7 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53 -1.0404105D-02 -3.1270847D-03 54 -7.5709887D-03 -1.4476729D-03 55 -4.3376063D-03 7.5476196D-04 56 -1.8993310D-03 2.5859639D-03 57 -6.0796462D-04 3.5310156D-03 58 -1.3602612D-04 3.5738542D-03 59 -2.3274363D-05 3.0267398D-03 60 -4.5886172D-06 2.2751313D-03 61 -2.0332437D-06 1.5728732D-03 62 -9.9329112D-07 1.0163604D-03 63 -6.4777989D-07 6.1241883D-04 64 -3.1411127D-07 3.3926958D-04 65 -1.7113401D-07 1.6954100D-04 66 -7.3397210D-08 7.4435025D-05 67 -2.2031534D-08 2.7347548D-05 68 -1.2726951D-08 7.7377908D-06 69 2.9565601D-09 1.4798888D-06 70 -2.9661271D-09 1.5824102D-07 71 1.2655227D-09 7.9170473D-09 72 -3.0816871D-10 2.1565484D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.574479099714D+05 0.140525526474D+03 0.122013554321D-01 0.211477257353D-03 0.475455755138D-05 0.131460021102D-06 2 0.979493796646D+04 0.361678464101D+02 0.502981890547D-01 0.307352688587D-02 0.215694194055D-03 0.171260066940D-04 3 0.234680854925D+04 0.130426556670D+02 0.131376946155D+00 0.199306640085D-01 0.333050095980D-02 0.606756705502D-03 4 0.652889300538D+03 0.558255157478D+01 0.283724172350D+00 0.910115178547D-01 0.316724001976D-01 0.118399022883D-01 5 0.173145533218D+03 0.249639604754D+01 0.582698252782D+00 0.379528038281D+00 0.267074893267D+00 0.201389267826D+00 6 0.344956279288D+02 0.103423293625D+01 0.130005324405D+01 0.189475336087D+01 0.302201829193D+01 0.524897098082D+01 7 0.230117010879D+01 0.297304361979D+00 0.418427716601D+01 0.200189923727D+02 0.108045064283D+03 0.653771170676D+03 P- 1 0.321828630503D+04 0.361461865386D+02 0.403100239049D-01 0.208312754955D-02 0.130484297372D-03 0.979466699102D-05 2 0.806097993091D+03 0.129494494650D+02 0.122947652300D+00 0.177833760405D-01 0.286569834827D-02 0.508600675227D-03 3 0.222945700368D+03 0.547357818218D+01 0.280992484986D+00 0.900033534479D-01 0.314277539803D-01 0.118452940834D-01 4 0.568033782927D+02 0.238466602774D+01 0.601561413597D+00 0.406408396945D+00 0.297977400200D+00 0.235334195242D+00 5 0.994160212753D+01 0.925214499728D+00 0.143974480633D+01 0.234087059452D+01 0.420635232461D+01 0.832542285979D+01 P+ 1 0.848174603158D+03 0.248115849241D+02 0.515050139176D-01 0.323703852331D-02 0.240604689388D-03 0.206765325662D-04 2 0.216527059367D+03 0.995099066931D+01 0.142904900771D+00 0.237863175419D-01 0.439112544819D-02 0.888791757836D-03 3 0.617076257896D+02 0.447572339912D+01 0.318126017680D+00 0.115017853392D+00 0.452814866996D-01 0.192213879914D-01 4 0.159436665550D+02 0.201300073913D+01 0.679262171461D+00 0.517917969731D+00 0.428966441350D+00 0.383236657479D+00 5 0.246997950840D+01 0.750004184128D+00 0.172209743960D+01 0.336533570113D+01 0.733354941600D+01 0.177905933231D+02 D- 1 0.122341828964D+03 0.983355119276D+01 0.122868615812D+00 0.177284236182D-01 0.294478432350D-02 0.554787354068D-03 2 0.337006545725D+02 0.429498716928D+01 0.312369793291D+00 0.112402789713D+00 0.446301045623D-01 0.193471586121D-01 3 0.776175576579D+01 0.178957391575D+01 0.747391336126D+00 0.635018751236D+00 0.595098262155D+00 0.612222947712D+00 D+ 1 0.105949928365D+03 0.927709011428D+01 0.128633837928D+00 0.193042607742D-01 0.332229559594D-02 0.646940370112D-03 2 0.292754223772D+02 0.409937987928D+01 0.323241190577D+00 0.120126720329D+00 0.492285719538D-01 0.220143584295D-01 3 0.670828053635D+01 0.171147254293D+01 0.775082531615D+00 0.682834570393D+00 0.663996230601D+00 0.709579199655D+00 F- 1 0.178251254774D+02 0.384589578192D+01 0.307010464421D+00 0.109530417312D+00 0.448286373229D-01 0.208286608704D-01 2 0.251881016325D+01 0.120357933455D+01 0.110976568623D+01 0.151404458410D+01 0.251997960352D+01 0.513226121333D+01 F+ 1 0.170767501571D+02 0.377266269074D+01 0.312222572245D+00 0.113123391355D+00 0.469801092661D-01 0.221390210628D-01 2 0.234183552042D+01 0.116265688004D+01 0.115360790539D+01 0.165185168033D+01 0.292173508806D+01 0.640432131071D+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 100 100 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment FERMIUM [RN]7S(2)5F(12), 3H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 100.00000 MASS NUMBER 257.00000 NUCLEAR RADIUS (COMPUTED) 0.14357617D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 0.1000000000D+01 0.1000000000D+01 35 0.3773296800D+01 0.1000000000D+01 0.1000000000D+01 36 0.2221829300D+01 0.1000000000D+01 0.1000000000D+01 37 0.1308279100D+01 0.1000000000D+01 0.1000000000D+01 38 0.7703536100D+00 0.1000000000D+01 0.1000000000D+01 39 0.4536071000D+00 0.1000000000D+01 0.1000000000D+01 40 0.2670973400D+00 0.1000000000D+01 0.1000000000D+01 41 0.1572748500D+00 0.1000000000D+01 0.1000000000D+01 42 0.9260810500D-01 0.1000000000D+01 0.1000000000D+01 43 0.5453040400D-01 0.1000000000D+01 0.1000000000D+01 44 0.3210912200D-01 0.1000000000D+01 0.1000000000D+01 45 0.1890680500D-01 0.1000000000D+01 0.1000000000D+01 46 0.1113288900D-01 0.1000000000D+01 0.1000000000D+01 47 0.6555375700D-02 0.1000000000D+01 0.1000000000D+01 48 0.3860000000D-02 0.1000000000D+01 0.1000000000D+01 P+ 1 0.2010000000D+08 0.1000000000D+01 0.1000000000D+01 2 0.1246407500D+08 0.1000000000D+01 0.1000000000D+01 3 0.7729012700D+07 0.1000000000D+01 0.1000000000D+01 4 0.4792785700D+07 0.1000000000D+01 0.1000000000D+01 5 0.2972021800D+07 0.1000000000D+01 0.1000000000D+01 6 0.1842960300D+07 0.1000000000D+01 0.1000000000D+01 7 0.1142825600D+07 0.1000000000D+01 0.1000000000D+01 8 0.7086698200D+06 0.1000000000D+01 0.1000000000D+01 9 0.4394484300D+06 0.1000000000D+01 0.1000000000D+01 10 0.2725033900D+06 0.1000000000D+01 0.1000000000D+01 11 0.1689802300D+06 0.1000000000D+01 0.1000000000D+01 12 0.1047851800D+06 0.1000000000D+01 0.1000000000D+01 13 0.6497762800D+05 0.1000000000D+01 0.1000000000D+01 14 0.4029283600D+05 0.1000000000D+01 0.1000000000D+01 15 0.2498571700D+05 0.1000000000D+01 0.1000000000D+01 16 0.1549372400D+05 0.1000000000D+01 0.1000000000D+01 17 0.9607707800D+04 0.1000000000D+01 0.1000000000D+01 18 0.5957770500D+04 0.1000000000D+01 0.1000000000D+01 19 0.3694432600D+04 0.1000000000D+01 0.1000000000D+01 20 0.2290929600D+04 0.1000000000D+01 0.1000000000D+01 21 0.1420612800D+04 0.1000000000D+01 0.1000000000D+01 22 0.8809265600D+03 0.1000000000D+01 0.1000000000D+01 23 0.5462653900D+03 0.1000000000D+01 0.1000000000D+01 24 0.3387409200D+03 0.1000000000D+01 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0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 3 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 6.0 2 0.0 0.0 0.0 0.0 0.0 5.0 7.0 3 0.0 0.0 0.0 0.0 0.0 4.0 8.0 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- 5.142857142857 F+ 6.857142857143 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.307692307692308D+00 2 0.527472527472527D+00 3 0.164835164835165D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -30543.52300840 eone -51897.20790490 etwo 21353.68489650 Rewinding file 20 etot -30421.28339877 eone -34249.66384510 etwo 3828.38044632 Rewinding file 20 etot -34495.81991515 eone -49463.17148582 etwo 14967.35157067 Rewinding file 20 etot -34848.30111992 eone -46948.14863251 etwo 12099.84751259 Rewinding file 20 etot -34862.43939805 eone -47315.61252880 etwo 12453.17313075 Rewinding file 20 etot -34863.22001948 eone -47110.95472672 etwo 12247.73470724 Rewinding file 20 etot -34863.44196563 eone -47236.00657050 etwo 12372.56460487 Rewinding file 20 etot -34863.52627746 eone -47151.47018990 etwo 12287.94391244 Rewinding file 20 etot -34863.55801341 eone -47202.05425822 etwo 12338.49624481 Rewinding file 20 etot -34863.57005482 eone -47170.07934470 etwo 12306.50928987 Rewinding file 20 etot -34863.57443798 eone -47188.96591108 etwo 12325.39147310 Rewinding file 20 etot -34863.57604034 eone -47177.28076759 etwo 12313.70472724 Rewinding file 20 etot -34863.57661837 eone -47184.16925487 etwo 12320.59263649 Rewinding file 20 etot -34863.57682749 eone -47179.93733398 etwo 12316.36050649 Rewinding file 20 etot -34863.57690285 eone -47182.43459329 etwo 12318.85769044 Rewinding file 20 etot -34863.57693004 eone -47180.90532921 etwo 12317.32839916 Rewinding file 20 etot -34863.57693985 eone -47181.80905183 etwo 12318.23211198 Rewinding file 20 etot -34863.57694338 eone -47181.25673078 etwo 12317.67978739 Rewinding file 20 etot -34863.57694466 eone -47181.58361644 etwo 12318.00667178 Rewinding file 20 etot -34863.57694512 eone -47181.38412052 etwo 12317.80717541 Rewinding file 20 etot -34863.57694529 eone -47181.50233412 etwo 12317.92538883 Rewinding file 20 etot -34863.57694535 eone -47181.43025347 etwo 12317.85330813 Rewinding file 20 etot -34863.57694537 eone -47181.47300367 etwo 12317.89605831 Rewinding file 20 etot -34863.57694538 eone -47181.44698616 etwo 12317.87004078 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 FERMIUM [RN]7S(2)5F(12), 3H, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 100.00000 NUCLEAR RADIUS 0.14357617D-03 MASS NUMBER 257.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 ENERGIES TOTAL -0.34863576945375E+05 MASS -0.34807499520392D+05 KINETIC 0.79641105554617D+05 POTNTAL -0.79697182979600D+05 SCF ITERATION NO 24 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.182D-04 VCTR(SMAL) 0.121D-06 TOTL ENRGY 0.767D-08 D(LL)-MTRX 0.817D-04 D(SL)-MTRX 0.125D-05 D(SS)-MTRX 0.200D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.2562747D+03 -1.0217827D+03 -2.6800637D+02 -7.3246839D+01 -1.7425426D+01 -2.6347299D+00 -2.0395096D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -1.1346375D-07 4.9099091D-08 -2.4166335D-08 1.2752246D-08 -6.5761225D-09 2.9245785D-09 -7.3811188D-10 2 6.5610665D-07 -2.8391998D-07 1.3974667D-07 -7.3744323D-08 3.8028976D-08 -1.6912477D-08 4.2684158D-09 3 -2.1419280D-06 9.2690137D-07 -4.5623881D-07 2.4076732D-07 -1.2416196D-07 5.5218297D-08 -1.3936181D-08 4 5.4347288D-06 -2.3518823D-06 1.1576961D-06 -6.1098143D-07 3.1508457D-07 -1.4012884D-07 3.5366376D-08 5 -1.2335038D-05 5.3381149D-06 -2.6278214D-06 1.3869791D-06 -7.1528822D-07 3.1812119D-07 -8.0289577D-08 6 2.7070818D-05 -1.1715362D-05 5.7676686D-06 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-6.4477909D-02 1.0560394D-01 21 -2.3926584D-02 1.6561870D-01 22 -6.1749430D-03 1.9622616D-01 23 -1.2986878D-03 1.9605018D-01 24 -3.2053699D-04 1.7476373D-01 25 -2.1244238D-04 1.4367306D-01 26 -1.0346931D-04 1.1048698D-01 27 -1.0536089D-04 7.9101899D-02 28 -4.0834994D-05 5.1935358D-02 29 -4.5047073D-05 3.0609532D-02 30 -7.5758317D-06 1.5752666D-02 31 -1.3945385D-05 6.6997930D-03 32 2.2637475D-06 2.1656670D-03 33 -3.2557643D-06 4.5869878D-04 34 1.3366671D-06 5.4706687D-05 35 -5.2167920D-07 2.3413132D-06 36 1.0541072D-07 1.1857216D-07 37 -7.2258358D-06 -2.6119552D-06 38 7.7905307D-06 2.8151756D-06 39 -2.5844725D-05 -9.3428285D-06 40 -9.4771564D-07 -3.5139586D-07 41 -6.3778116D-05 -2.3070589D-05 42 -7.9189024D-05 -2.8699642D-05 43 -2.2023964D-04 -7.9799240D-05 44 -4.0867984D-04 -1.4835733D-04 45 -8.5576032D-04 -3.1108014D-04 46 -1.6156667D-03 -5.8862676D-04 47 -2.9051222D-03 -1.0591798D-03 48 -4.7499683D-03 -1.7351881D-03 49 -7.2370572D-03 -2.6541680D-03 50 -9.8533581D-03 -3.5965116D-03 51 -1.1585658D-02 -4.1077825D-03 52 -1.1850694D-02 -3.9833476D-03 53 -1.0416842D-02 -3.1296033D-03 54 -7.4135335D-03 -1.2819638D-03 55 -4.1306765D-03 1.0282768D-03 56 -1.7460992D-03 2.8561974D-03 57 -5.3647129D-04 3.7130858D-03 58 -1.1505407D-04 3.6455213D-03 59 -1.9793591D-05 3.0183001D-03 60 -4.2554366D-06 2.2293532D-03 61 -2.1144682D-06 1.5187180D-03 62 -1.0098177D-06 9.6767167D-04 63 -6.8342892D-07 5.7409992D-04 64 -3.0862512D-07 3.1228582D-04 65 -1.7623867D-07 1.5253530D-04 66 -6.7246762D-08 6.5023698D-05 67 -2.1897464D-08 2.2929104D-05 68 -1.0990327D-08 6.1323945D-06 69 2.9786539D-09 1.0812340D-06 70 -2.8992632D-09 1.0445699D-07 71 1.2941261D-09 4.5553175D-09 72 -3.2020059D-10 -9.9100419D-12 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.603730173927D+05 0.143393447995D+03 0.120051677176D-01 0.205097841969D-03 0.454956239145D-05 0.124187892902D-06 2 0.104042767549D+05 0.370055776320D+02 0.494632215946D-01 0.297530002982D-02 0.205621885948D-03 0.160819840266D-04 3 0.249733210799D+04 0.133213148283D+02 0.129297895422D+00 0.193119306420D-01 0.317752167739D-02 0.570024748273D-03 4 0.697295932555D+03 0.570080839732D+01 0.279022713610D+00 0.880332234050D-01 0.301305871219D-01 0.110764540501D-01 5 0.186438741153D+03 0.255447449524D+01 0.571597536235D+00 0.365260871714D+00 0.252155273360D+00 0.186503010149D+00 6 0.372138687249D+02 0.105712872487D+01 0.127476741424D+01 0.182228995673D+01 0.285149714737D+01 0.486064894858D+01 7 0.242976270992D+01 0.301160334470D+00 0.413217239690D+01 0.195373502511D+02 0.104287621408D+03 0.624541652859D+03 P- 1 0.343866607769D+04 0.370018573836D+02 0.395656268404D-01 0.201039407967D-02 0.123924166395D-03 0.917919012096D-05 2 0.863995480055D+03 0.132317670602D+02 0.120910879947D+00 0.172077932883D-01 0.272881389595D-02 0.476647118955D-03 3 0.239919198910D+03 0.559264538513D+01 0.276136512702D+00 0.869357997723D-01 0.298350939275D-01 0.110501157987D-01 4 0.616619639151D+02 0.244248056073D+01 0.589473565076D+00 0.390303052688D+00 0.280431407494D+00 0.216997560825D+00 5 0.107999499664D+02 0.946328264803D+00 0.141057507242D+01 0.224774805879D+01 0.395981792077D+01 0.768641248987D+01 P+ 1 0.868884556239D+03 0.251067424627D+02 0.509119787307D-01 0.316336189311D-02 0.232471776312D-03 0.197527693845D-04 2 0.222547521445D+03 0.100834083238D+02 0.141126372423D+00 0.232016595246D-01 0.423050232857D-02 0.845689864080D-03 3 0.637233084078D+02 0.454473011328D+01 0.313612827102D+00 0.111785291715D+00 0.433812066155D-01 0.181484051262D-01 4 0.165941525620D+02 0.205076292947D+01 0.667723900626D+00 0.500545854773D+00 0.407568497909D+00 0.357925303759D+00 5 0.254712384414D+01 0.760585295053D+00 0.169897926669D+01 0.327775411445D+01 0.705750797270D+01 0.169324775279D+02 D- 1 0.125729230456D+03 0.996578467014D+01 0.121265061704D+00 0.172698550824D-01 0.283133341884D-02 0.526449813788D-03 2 0.348297641148D+02 0.436457771186D+01 0.307557406846D+00 0.108967393757D+00 0.425906120638D-01 0.181696338803D-01 3 0.810423345444D+01 0.182716839180D+01 0.732898284691D+00 0.610700234056D+00 0.561190743794D+00 0.566020644455D+00 D+ 1 0.108528740455D+03 0.938957430131D+01 0.127082706870D+00 0.188397152020D-01 0.320259420982D-02 0.615907655083D-03 2 0.301624212900D+02 0.416177145602D+01 0.318463171065D+00 0.116596763175D+00 0.470625193031D-01 0.207226567754D-01 3 0.697999891489D+01 0.174564539405D+01 0.760628082496D+00 0.657685842618D+00 0.627627313325D+00 0.658140666506D+00 F- 1 0.184238711234D+02 0.391127796396D+01 0.301656360396D+00 0.105665356213D+00 0.424315662605D-01 0.193314644520D-01 2 0.267401705822D+01 0.124133952150D+01 0.107533657091D+01 0.141909688848D+01 0.227985279254D+01 0.447366998504D+01 F+ 1 0.176348907423D+02 0.383536468544D+01 0.306868932068D+00 0.109191288672D+00 0.445020959280D-01 0.205676244758D-01 2 0.248196265558D+01 0.119821396948D+01 0.111868007956D+01 0.155096247130D+01 0.265156700116D+01 0.561078165197D+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 101 101 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment MENDELEVIUM [RN]7S(2)5F(13), 2F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 101.00000 MASS NUMBER 258.00000 NUCLEAR RADIUS (COMPUTED) 0.14374414D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 0.3080240600D+08 0.1000000000D+01 0.1000000000D+01 14 0.1830444500D+08 0.1000000000D+01 0.1000000000D+01 15 0.1087748500D+08 0.1000000000D+01 0.1000000000D+01 16 0.6463986100D+07 0.1000000000D+01 0.1000000000D+01 17 0.3841247900D+07 0.1000000000D+01 0.1000000000D+01 18 0.2282675900D+07 0.1000000000D+01 0.1000000000D+01 19 0.1356488700D+07 0.1000000000D+01 0.1000000000D+01 20 0.8060984800D+06 0.1000000000D+01 0.1000000000D+01 21 0.4790270400D+06 0.1000000000D+01 0.1000000000D+01 22 0.2846636100D+06 0.1000000000D+01 0.1000000000D+01 23 0.1691624100D+06 0.1000000000D+01 0.1000000000D+01 24 0.1005254000D+06 0.1000000000D+01 0.1000000000D+01 25 0.5973759300D+05 0.1000000000D+01 0.1000000000D+01 26 0.3549928800D+05 0.1000000000D+01 0.1000000000D+01 27 0.2109558500D+05 0.1000000000D+01 0.1000000000D+01 28 0.1253613000D+05 0.1000000000D+01 0.1000000000D+01 29 0.7449642100D+04 0.1000000000D+01 0.1000000000D+01 30 0.4426977700D+04 0.1000000000D+01 0.1000000000D+01 31 0.2630748000D+04 0.1000000000D+01 0.1000000000D+01 32 0.1563331900D+04 0.1000000000D+01 0.1000000000D+01 33 0.9290158000D+03 0.1000000000D+01 0.1000000000D+01 34 0.5520711100D+03 0.1000000000D+01 0.1000000000D+01 35 0.3280703200D+03 0.1000000000D+01 0.1000000000D+01 36 0.1949570200D+03 0.1000000000D+01 0.1000000000D+01 37 0.1158539400D+03 0.1000000000D+01 0.1000000000D+01 38 0.6884663500D+02 0.1000000000D+01 0.1000000000D+01 39 0.4091237000D+02 0.1000000000D+01 0.1000000000D+01 40 0.2431232900D+02 0.1000000000D+01 0.1000000000D+01 41 0.1444769200D+02 0.1000000000D+01 0.1000000000D+01 42 0.8585595200D+01 0.1000000000D+01 0.1000000000D+01 43 0.5102022000D+01 0.1000000000D+01 0.1000000000D+01 44 0.3031895700D+01 0.1000000000D+01 0.1000000000D+01 45 0.1801715300D+01 0.1000000000D+01 0.1000000000D+01 46 0.1070676100D+01 0.1000000000D+01 0.1000000000D+01 47 0.6362532600D+00 0.1000000000D+01 0.1000000000D+01 48 0.3780958800D+00 0.1000000000D+01 0.1000000000D+01 49 0.2246848900D+00 0.1000000000D+01 0.1000000000D+01 50 0.1335198400D+00 0.1000000000D+01 0.1000000000D+01 51 0.7934466200D-01 0.1000000000D+01 0.1000000000D+01 52 0.4715086200D-01 0.1000000000D+01 0.1000000000D+01 53 0.2801957600D-01 0.1000000000D+01 0.1000000000D+01 54 0.1665073800D-01 0.1000000000D+01 0.1000000000D+01 55 0.9894763200D-02 0.1000000000D+01 0.1000000000D+01 56 0.5880000000D-02 0.1000000000D+01 0.1000000000D+01 P- 1 0.2495000000D+09 0.1000000000D+01 0.1000000000D+01 2 0.1469130100D+09 0.1000000000D+01 0.1000000000D+01 3 0.8650674800D+08 0.1000000000D+01 0.1000000000D+01 4 0.5093774400D+08 0.1000000000D+01 0.1000000000D+01 5 0.2999365700D+08 0.1000000000D+01 0.1000000000D+01 6 0.1766115700D+08 0.1000000000D+01 0.1000000000D+01 7 0.1039941400D+08 0.1000000000D+01 0.1000000000D+01 8 0.6123483900D+07 0.1000000000D+01 0.1000000000D+01 9 0.3605689300D+07 0.1000000000D+01 0.1000000000D+01 10 0.2123137000D+07 0.1000000000D+01 0.1000000000D+01 11 0.1250166100D+07 0.1000000000D+01 0.1000000000D+01 12 0.7361349700D+06 0.1000000000D+01 0.1000000000D+01 13 0.4334581500D+06 0.1000000000D+01 0.1000000000D+01 14 0.2552330400D+06 0.1000000000D+01 0.1000000000D+01 15 0.1502888000D+06 0.1000000000D+01 0.1000000000D+01 16 0.8849450900D+05 0.1000000000D+01 0.1000000000D+01 17 0.5210819600D+05 0.1000000000D+01 0.1000000000D+01 18 0.3068285400D+05 0.1000000000D+01 0.1000000000D+01 19 0.1806697600D+05 0.1000000000D+01 0.1000000000D+01 20 0.1063837300D+05 0.1000000000D+01 0.1000000000D+01 21 0.6264189900D+04 0.1000000000D+01 0.1000000000D+01 22 0.3688541100D+04 0.1000000000D+01 0.1000000000D+01 23 0.2171922600D+04 0.1000000000D+01 0.1000000000D+01 24 0.1278892600D+04 0.1000000000D+01 0.1000000000D+01 25 0.7530499500D+03 0.1000000000D+01 0.1000000000D+01 26 0.4434181900D+03 0.1000000000D+01 0.1000000000D+01 27 0.2610978100D+03 0.1000000000D+01 0.1000000000D+01 28 0.1537421500D+03 0.1000000000D+01 0.1000000000D+01 29 0.9052794400D+02 0.1000000000D+01 0.1000000000D+01 30 0.5330554400D+02 0.1000000000D+01 0.1000000000D+01 31 0.3138788800D+02 0.1000000000D+01 0.1000000000D+01 32 0.1848212100D+02 0.1000000000D+01 0.1000000000D+01 33 0.1088282200D+02 0.1000000000D+01 0.1000000000D+01 34 0.6408129100D+01 0.1000000000D+01 0.1000000000D+01 35 0.3773296800D+01 0.1000000000D+01 0.1000000000D+01 36 0.2221829300D+01 0.1000000000D+01 0.1000000000D+01 37 0.1308279100D+01 0.1000000000D+01 0.1000000000D+01 38 0.7703536100D+00 0.1000000000D+01 0.1000000000D+01 39 0.4536071000D+00 0.1000000000D+01 0.1000000000D+01 40 0.2670973400D+00 0.1000000000D+01 0.1000000000D+01 41 0.1572748500D+00 0.1000000000D+01 0.1000000000D+01 42 0.9260810500D-01 0.1000000000D+01 0.1000000000D+01 43 0.5453040400D-01 0.1000000000D+01 0.1000000000D+01 44 0.3210912200D-01 0.1000000000D+01 0.1000000000D+01 45 0.1890680500D-01 0.1000000000D+01 0.1000000000D+01 46 0.1113288900D-01 0.1000000000D+01 0.1000000000D+01 47 0.6555375700D-02 0.1000000000D+01 0.1000000000D+01 48 0.3860000000D-02 0.1000000000D+01 0.1000000000D+01 P+ 1 0.2010000000D+08 0.1000000000D+01 0.1000000000D+01 2 0.1246407500D+08 0.1000000000D+01 0.1000000000D+01 3 0.7729012700D+07 0.1000000000D+01 0.1000000000D+01 4 0.4792785700D+07 0.1000000000D+01 0.1000000000D+01 5 0.2972021800D+07 0.1000000000D+01 0.1000000000D+01 6 0.1842960300D+07 0.1000000000D+01 0.1000000000D+01 7 0.1142825600D+07 0.1000000000D+01 0.1000000000D+01 8 0.7086698200D+06 0.1000000000D+01 0.1000000000D+01 9 0.4394484300D+06 0.1000000000D+01 0.1000000000D+01 10 0.2725033900D+06 0.1000000000D+01 0.1000000000D+01 11 0.1689802300D+06 0.1000000000D+01 0.1000000000D+01 12 0.1047851800D+06 0.1000000000D+01 0.1000000000D+01 13 0.6497762800D+05 0.1000000000D+01 0.1000000000D+01 14 0.4029283600D+05 0.1000000000D+01 0.1000000000D+01 15 0.2498571700D+05 0.1000000000D+01 0.1000000000D+01 16 0.1549372400D+05 0.1000000000D+01 0.1000000000D+01 17 0.9607707800D+04 0.1000000000D+01 0.1000000000D+01 18 0.5957770500D+04 0.1000000000D+01 0.1000000000D+01 19 0.3694432600D+04 0.1000000000D+01 0.1000000000D+01 20 0.2290929600D+04 0.1000000000D+01 0.1000000000D+01 21 0.1420612800D+04 0.1000000000D+01 0.1000000000D+01 22 0.8809265600D+03 0.1000000000D+01 0.1000000000D+01 23 0.5462653900D+03 0.1000000000D+01 0.1000000000D+01 24 0.3387409200D+03 0.1000000000D+01 0.1000000000D+01 25 0.2100543400D+03 0.1000000000D+01 0.1000000000D+01 26 0.1302553700D+03 0.1000000000D+01 0.1000000000D+01 27 0.8077177300D+02 0.1000000000D+01 0.1000000000D+01 28 0.5008683600D+02 0.1000000000D+01 0.1000000000D+01 29 0.3105900800D+02 0.1000000000D+01 0.1000000000D+01 30 0.1925979100D+02 0.1000000000D+01 0.1000000000D+01 31 0.1194305800D+02 0.1000000000D+01 0.1000000000D+01 32 0.7405928800D+01 0.1000000000D+01 0.1000000000D+01 33 0.4592440300D+01 0.1000000000D+01 0.1000000000D+01 34 0.2847787000D+01 0.1000000000D+01 0.1000000000D+01 35 0.1765921900D+01 0.1000000000D+01 0.1000000000D+01 36 0.1095053800D+01 0.1000000000D+01 0.1000000000D+01 37 0.6790464000D+00 0.1000000000D+01 0.1000000000D+01 38 0.4210788500D+00 0.1000000000D+01 0.1000000000D+01 39 0.2611123500D+00 0.1000000000D+01 0.1000000000D+01 40 0.1619166100D+00 0.1000000000D+01 0.1000000000D+01 41 0.1004050100D+00 0.1000000000D+01 0.1000000000D+01 42 0.6226146900D-01 0.1000000000D+01 0.1000000000D+01 43 0.3860853700D-01 0.1000000000D+01 0.1000000000D+01 44 0.2394127800D-01 0.1000000000D+01 0.1000000000D+01 45 0.1484606300D-01 0.1000000000D+01 0.1000000000D+01 46 0.9206091700D-02 0.1000000000D+01 0.1000000000D+01 47 0.5708727100D-02 0.1000000000D+01 0.1000000000D+01 48 0.3540000000D-02 0.1000000000D+01 0.1000000000D+01 D- 1 0.8200000000D+06 0.1000000000D+01 0.1000000000D+01 2 0.4762683200D+06 0.1000000000D+01 0.1000000000D+01 3 0.2766238000D+06 0.1000000000D+01 0.1000000000D+01 4 0.1606672600D+06 0.1000000000D+01 0.1000000000D+01 5 0.9331795900D+05 0.1000000000D+01 0.1000000000D+01 6 0.5420047300D+05 0.1000000000D+01 0.1000000000D+01 7 0.3148044900D+05 0.1000000000D+01 0.1000000000D+01 8 0.1828431800D+05 0.1000000000D+01 0.1000000000D+01 9 0.1061980700D+05 0.1000000000D+01 0.1000000000D+01 10 0.6168143400D+04 0.1000000000D+01 0.1000000000D+01 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0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 NUMBER OF OPEN SHELL CONFG 2 CONF OPEN SHELL OCCUPATION NUMBERS 1 0.0 0.0 0.0 0.0 0.0 6.0 7.0 2 0.0 0.0 0.0 0.0 0.0 5.0 8.0 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- 5.571428571429 F+ 7.428571428571 CONF WEIGHTS FOR CONFIGURATIONS (COMPUTED) 1 0.571428571428571D+00 2 0.428571428571429D+00 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -31348.15826226 eone -53276.32212277 etwo 21928.16386051 Rewinding file 20 etot -31189.97179038 eone -35086.00949770 etwo 3896.03770732 Rewinding file 20 etot -35410.31728900 eone -50784.98403351 etwo 15374.66674451 Rewinding file 20 etot -35776.76589137 eone -48169.88869389 etwo 12393.12280252 Rewinding file 20 etot -35791.55036319 eone -48574.14981589 etwo 12782.59945271 Rewinding file 20 etot -35792.42462831 eone -48345.02782947 etwo 12552.60320116 Rewinding file 20 etot -35792.68590773 eone -48487.98976851 etwo 12695.30386078 Rewinding file 20 etot -35792.78927193 eone -48390.39050278 etwo 12597.60123085 Rewinding file 20 etot -35792.82977128 eone -48450.03730250 etwo 12657.20753122 Rewinding file 20 etot -35792.84570276 eone -48411.85775179 etwo 12619.01204903 Rewinding file 20 etot -35792.85172040 eone -48434.90856511 etwo 12642.05684471 Rewinding file 20 etot -35792.85400234 eone -48420.45124214 etwo 12627.59723980 Rewinding file 20 etot -35792.85485625 eone -48429.16548378 etwo 12636.31062754 Rewinding file 20 etot -35792.85517675 eone -48423.73708709 etwo 12630.88191035 Rewinding file 20 etot -35792.85529655 eone -48427.01282766 etwo 12634.15753111 Rewinding file 20 etot -35792.85534141 eone -48424.97878829 etwo 12632.12344688 Rewinding file 20 etot -35792.85535818 eone -48426.20818035 etwo 12633.35282216 Rewinding file 20 etot -35792.85536446 eone -48425.44635241 etwo 12632.59098794 Rewinding file 20 etot -35792.85536681 eone -48425.90744313 etwo 12633.05207632 Rewinding file 20 etot -35792.85536769 eone -48425.62214774 etwo 12632.76678005 Rewinding file 20 etot -35792.85536802 eone -48425.79507728 etwo 12632.93970926 Rewinding file 20 etot -35792.85536814 eone -48425.68823141 etwo 12632.83286326 Rewinding file 20 etot -35792.85536819 eone -48425.75305027 etwo 12632.89768208 Rewinding file 20 etot -35792.85536821 eone -48425.71305784 etwo 12632.85768963 Rewinding file 20 etot -35792.85536821 eone -48425.73735221 etwo 12632.88198400 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 MENDELEVIUM [RN]7S(2)5F(13), 2F, 28s21p15d13f gaussian nucleus comment no substitution NUCLEAR CHARGE 101.00000 NUCLEAR RADIUS 0.14374414D-03 MASS NUMBER 258.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 1 1 OPEN SHELLS 0 0 0 0 0 1 1 ENERGIES TOTAL -0.35792855368213E+05 MASS -0.35731083738174D+05 KINETIC 0.82093374070795D+05 POTNTAL -0.82155145700833D+05 SCF ITERATION NO 25 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.525D-04 VCTR(SMAL) 0.111D-06 TOTL ENRGY 0.701D-08 D(LL)-MTRX 0.869D-04 D(SL)-MTRX 0.120D-05 D(SS)-MTRX 0.315D-07 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.3900485D+03 -1.0519095D+03 -2.7659440D+02 -7.5899728D+01 -1.8107357D+01 -2.7141748D+00 -2.0661147D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -1.2314133D-07 5.3593018D-08 -2.6403938D-08 1.3956549D-08 -7.2236195D-09 -3.2148658D-09 8.0329793D-10 2 7.1172014D-07 -3.0975511D-07 1.5261166D-07 -8.0669739D-08 4.1753682D-08 1.8582867D-08 -4.6433356D-09 3 -2.3215319D-06 1.0103939D-06 -4.9782162D-07 2.6315909D-07 -1.3621177D-07 -6.0624296D-08 1.5148461D-08 4 5.8821507D-06 -2.5601240D-06 1.2614356D-06 -6.6687280D-07 3.4519013D-07 1.5364218D-07 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-4.3542930D-04 -1.6076031D-04 45 -9.1056639D-04 -3.3653191D-04 46 -1.7127864D-03 -6.3458881D-04 47 -3.0639782D-03 -1.1357965D-03 48 -4.9884935D-03 -1.8535965D-03 49 -7.5617418D-03 -2.8202181D-03 50 -1.0198904D-02 -3.7805238D-03 51 -1.1869714D-02 -4.2630402D-03 52 -1.2025846D-02 -4.0857278D-03 53 -1.0410897D-02 -3.1123920D-03 54 -7.2434193D-03 -1.0949688D-03 55 -3.9240295D-03 1.3101787D-03 56 -1.6013455D-03 3.1182156D-03 57 -4.7272777D-04 3.8765688D-03 58 -9.7453807D-05 3.6997153D-03 59 -1.7095392D-05 2.9996164D-03 60 -4.0121844D-06 2.1801895D-03 61 -2.1938823D-06 1.4652430D-03 62 -1.0205242D-06 9.2154383D-04 63 -7.1381689D-07 5.3886951D-04 64 -3.0121977D-07 2.8818827D-04 65 -1.8000823D-07 1.3779449D-04 66 -6.1183651D-08 5.7149285D-05 67 -2.1671556D-08 1.9388671D-05 68 -9.5090120D-09 4.9215101D-06 69 3.0141981D-09 8.0319472D-07 70 -2.8782943D-09 7.1409850D-08 71 1.3325472D-09 2.5414877D-09 72 -3.3432554D-10 2.1418610D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.635095835623D+05 0.146352903685D+03 0.118112912037D-01 0.198894181009D-03 0.435311515488D-05 0.117314349056D-06 2 0.110645370307D+05 0.378728421253D+02 0.486395978557D-01 0.287999740757D-02 0.196003311026D-03 0.151003229216D-04 3 0.266051387957D+04 0.136082210756D+02 0.127252548437D+00 0.187128334066D-01 0.303170778197D-02 0.535556790436D-03 4 0.745477031978D+03 0.582189990815D+01 0.274418913651D+00 0.851652690772D-01 0.286706647754D-01 0.103657509666D-01 5 0.200879839568D+03 0.261350536396D+01 0.560831744350D+00 0.351686651071D+00 0.238231449177D+00 0.172878092342D+00 6 0.401682839714D+02 0.108027530479D+01 0.125031599936D+01 0.175355335387D+01 0.269278525614D+01 0.450590527766D+01 7 0.256963351080D+01 0.305081085423D+00 0.408073848819D+01 0.190674664405D+02 0.100661174277D+03 0.596612989648D+03 P- 1 0.367896522588D+04 0.378886932447D+02 0.388308252323D-01 0.193990041314D-02 0.117673397910D-03 0.860280857335D-05 2 0.927243605594D+03 0.135226752822D+02 0.118907671857D+00 0.166510378980D-01 0.259855620720D-02 0.446730055699D-03 3 0.258486215506D+03 0.571460951768D+01 0.271386650133D+00 0.839873142238D-01 0.283309067311D-01 0.103123111713D-01 4 0.669865644395D+02 0.250123033227D+01 0.577776601840D+00 0.375030378175D+00 0.264128215792D+00 0.200306675108D+00 5 0.117411429347D+02 0.967682221267D+00 0.138239414095D+01 0.215956103394D+01 0.373088630636D+01 0.710435463337D+01 P+ 1 0.889941238452D+03 0.254030239780D+02 0.503307813155D-01 0.309198967323D-02 0.224683276843D-03 0.188781726774D-04 2 0.228690462919D+03 0.102164786323D+02 0.139386197786D+00 0.226367080437D-01 0.407721333742D-02 0.805066949275D-03 3 0.657841879838D+02 0.461400761393D+01 0.309217505665D+00 0.108682037578D+00 0.415832318038D-01 0.171480366645D-01 4 0.172575047961D+02 0.208840649380D+01 0.656620685582D+00 0.484110778487D+00 0.387669572195D+00 0.334791546548D+00 5 0.262364907050D+01 0.770889653421D+00 0.167705758626D+01 0.319586705813D+01 0.680291015540D+01 0.161512051377D+02 D- 1 0.129182600514D+03 0.100986335563D+02 0.119697294570D+00 0.168274332034D-01 0.272331604781D-02 0.499824765932D-03 2 0.359832383711D+02 0.443437806712D+01 0.302884763538D+00 0.105683887295D+00 0.406722243613D-01 0.170799604624D-01 3 0.845332072697D+01 0.186458694116D+01 0.719038954454D+00 0.587894958463D+00 0.530015506710D+00 0.524380940363D+00 D+ 1 0.111141466843D+03 0.950216322974D+01 0.125567491081D+00 0.183914629386D-01 0.308851108633D-02 0.586698546460D-03 2 0.310631083797D+02 0.422416780243D+01 0.313827276535D+00 0.113223252109D+00 0.450241404963D-01 0.195260761150D-01 3 0.725490926905D+01 0.177953421312D+01 0.746824523786D+00 0.634116566839D+00 0.594184157420D+00 0.611737575297D+00 F- 1 0.190315440579D+02 0.397651901969D+01 0.296502268979D+00 0.102014708296D+00 0.402115110633D-01 0.179725521186D-01 2 0.283013929020D+01 0.127821667951D+01 0.104382303923D+01 0.133522637604D+01 0.207558949867D+01 0.393500506766D+01 F+ 1 0.182002904708D+02 0.389785180614D+01 0.301717796361D+00 0.105478079839D+00 0.422069941669D-01 0.191410123405D-01 2 0.262218473864D+01 0.123278830020D+01 0.108683269546D+01 0.146217627058D+01 0.242253021547D+01 0.496341980410D+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 102 102 1 2.050000000000000 INPUT DATA ------------------------------------------------------------------- comment NOBELIUM [RN]7S(2)5F(14), 1S 28s21p15d13f gaussian nucleus No Blend20 term48 add s 08 terms NUCLEAR CHARGE 102.00000 MASS NUMBER 259.00000 NUCLEAR RADIUS (COMPUTED) 0.14391167D-03 PARAMTR ALPHA (COMPUTED) 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 P-SUPERMATRIX: STORED IN DISK FILE NUCLEUS MODEL: FINITE SPHERE NUCLEUS NUMBER OF SYMMETRY SPECIES 7 SYMMETRY BASIS EXPONENT PARAM LARGE-COMP COEFF SMALL-COMP COEFF S+ 1 0.1588260200D+11 0.1000000000D+01 0.1000000000D+01 2 0.9438295400D+10 0.1000000000D+01 0.1000000000D+01 3 0.5608742200D+10 0.1000000000D+01 0.1000000000D+01 4 0.3333015900D+10 0.1000000000D+01 0.1000000000D+01 5 0.1980657100D+10 0.1000000000D+01 0.1000000000D+01 6 0.1177012900D+10 0.1000000000D+01 0.1000000000D+01 7 0.6994442900D+09 0.1000000000D+01 0.1000000000D+01 8 0.4156473700D+09 0.1000000000D+01 0.1000000000D+01 9 0.2470000000D+09 0.1000000000D+01 0.1000000000D+01 10 0.1467806700D+09 0.1000000000D+01 0.1000000000D+01 11 0.8722496400D+08 0.1000000000D+01 0.1000000000D+01 12 0.5183376100D+08 0.1000000000D+01 0.1000000000D+01 13 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0.2072093500D+00 0.1000000000D+01 0.1000000000D+01 30 0.1422629400D+00 0.1000000000D+01 0.1000000000D+01 31 0.9767292400D-01 0.1000000000D+01 0.1000000000D+01 32 0.6705892800D-01 0.1000000000D+01 0.1000000000D+01 33 0.4604039300D-01 0.1000000000D+01 0.1000000000D+01 34 0.3160977700D-01 0.1000000000D+01 0.1000000000D+01 35 0.2170220500D-01 0.1000000000D+01 0.1000000000D+01 36 0.1490000000D-01 0.1000000000D+01 0.1000000000D+01 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 2 2 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 = 0.5000 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- 0.000000000000 P+ 0.000000000000 D- 0.000000000000 D+ 0.000000000000 F- 0.000000000000 F+ 0.000000000000 ------------------------------------------------------------------------------- STORAGE SPACES REQUIRED AND GIVEN N1= 56 120 N2= 26152 202440 N3= 112 240 N4= 51712 403200 N5= 1 158 N6= 7 8 N7= 04580000 N8= 0 5060 N9= 0 283360 Opening file 20 Rewinding file 20 Rewinding file 20 etot -32168.81535220 eone -54682.79588179 etwo 22513.98052959 Rewinding file 20 etot -31972.93834974 eone -35937.21470456 etwo 3964.27635482 Rewinding file 20 etot -36649.89801602 eone -50431.13877701 etwo 13781.24076099 Rewinding file 20 etot -36719.02319810 eone -50025.99646687 etwo 13306.97326878 Rewinding file 20 etot -36736.60762022 eone -49789.75350599 etwo 13053.14588577 Rewinding file 20 etot -36739.90270286 eone -49709.88216290 etwo 12969.97946004 Rewinding file 20 etot -36740.50302606 eone -49702.59672540 etwo 12962.09369934 Rewinding file 20 etot -36740.63666584 eone -49701.27040886 etwo 12960.63374302 Rewinding file 20 etot -36740.67287838 eone -49699.34712381 etwo 12958.67424543 Rewinding file 20 etot -36740.68453778 eone -49697.84994268 etwo 12957.16540489 Rewinding file 20 etot -36740.68879667 eone -49696.80090467 etwo 12956.11210800 Rewinding file 20 etot -36740.69049474 eone -49696.11562169 etwo 12955.42512694 Rewinding file 20 etot -36740.69121365 eone -49695.67350511 etwo 12954.98229146 Rewinding file 20 etot -36740.69153055 eone -49695.38815843 etwo 12954.69662788 Rewinding file 20 etot -36740.69167416 eone -49695.20202855 etwo 12954.51035439 Rewinding file 20 etot -36740.69174045 eone -49695.07953398 etwo 12954.38779353 Rewinding file 20 etot -36740.69177147 eone -49694.99795904 etwo 12954.30618757 Rewinding file 20 etot -36740.69178611 eone -49694.94337874 etwo 12954.25159263 Rewinding file 20 etot -36740.69179307 eone -49694.90638982 etwo 12954.21459675 Rewinding file 20 etot -36740.69179639 eone -49694.88131781 etwo 12954.18952142 Rewinding file 20 etot -36740.69179798 eone -49694.86418949 etwo 12954.17239150 Rewinding file 20 etot -36740.69179875 eone -49694.85243878 etwo 12954.16064003 Rewinding file 20 etot -36740.69179912 eone -49694.84439288 etwo 12954.15259376 Rewinding file 20 etot -36740.69179930 eone -49694.83884594 etwo 12954.14704664 Rewinding file 20 etot -36740.69179938 eone -49694.83500539 etwo 12954.14320600 Rewinding file 20 etot -36740.69179943 eone -49694.83233771 etwo 12954.14053828 Rewinding file 20 etot -36740.69179945 eone -49694.83048106 etwo 12954.13868161 Rewinding file 20 etot -36740.69179946 eone -49694.82922719 etwo 12954.13742774 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 NOBELIUM [RN]7S(2)5F(14), 1S 28s21p15d13f gaussian nucleus No Blend20 term48 add s 08 terms NUCLEAR CHARGE 102.00000 NUCLEAR RADIUS 0.14391167D-03 MASS NUMBER 259.00000 PARAMETER ALPHA 0.00000000D+00 SPEED OF LIGHT 0.1370359895D+03 S+ P- P+ D- D+ F- F+ NUMBER OF CLOSED SHELLS 7 5 5 3 3 2 2 OPEN SHELLS 0 0 0 0 0 0 0 ENERGIES TOTAL -0.36740691799456E+05 MASS -0.36672608915893D+05 KINETIC 0.84617860344600D+05 POTNTAL -0.84685943228164D+05 SCF ITERATION NO 28 CONVERGED ON TOTAL ENERGY CONVERGENCE THRESHOLDS VCTR(LARG) 0.260D-03 VCTR(SMAL) 0.376D-06 TOTL ENRGY 0.980D-08 D(LL)-MTRX 0.313D-03 D(SL)-MTRX 0.179D-05 D(SS)-MTRX 0.734D-08 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ 7S+ -5.5266493D+03 -1.0828193D+03 -2.8540402D+02 -7.8620475D+01 -1.8805975D+01 -2.7953379D+00 -2.0931560D-01 ------------ ------------ ------------ ------------ ------------ ------------ ------------ 1 -1.3353022D-07 5.8451066D-08 -2.8825356D-08 1.5262329D-08 -7.9275845D-09 3.5314973D-09 -8.7395304D-10 2 7.7140721D-07 -3.3767680D-07 1.6652994D-07 -8.8176596D-08 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1.1022679D-05 -6.4890685D-06 2.9923451D-06 4 8.7371341D-06 -5.0954795D-06 2.5632461D-06 5 4.6999361D-05 -2.7713868D-05 1.2788771D-05 6 9.9857052D-05 -5.8620317D-05 2.8257420D-05 7 2.9976032D-04 -1.7692280D-04 8.2632029D-05 8 7.8097933D-04 -4.6053724D-04 2.1953331D-04 9 2.1578552D-03 -1.2782641D-03 6.0182722D-04 10 5.7062943D-03 -3.3892706D-03 1.6107158D-03 11 1.4784954D-02 -8.8407509D-03 4.1845449D-03 12 3.5820712D-02 -2.1595842D-02 1.0283323D-02 13 8.0276134D-02 -4.9098000D-02 2.3398034D-02 14 1.5587570D-01 -9.6025031D-02 4.5940504D-02 15 2.4944429D-01 -1.5208203D-01 7.2453930D-02 16 2.9917818D-01 -1.6464977D-01 7.5912061D-02 17 2.3196166D-01 -3.5518624D-02 -1.4549778D-03 18 1.0372044D-01 2.1049847D-01 -1.4332286D-01 19 2.1572002D-02 4.0653789D-01 -2.7011815D-01 20 1.7389618D-03 3.4213735D-01 -1.7235711D-01 21 3.1879381D-05 1.3511799D-01 1.6039377D-01 22 -4.7250794D-05 2.4664145D-02 3.9587561D-01 23 -5.2558947D-05 1.5925788D-03 3.6764557D-01 24 -2.3661377D-06 6.2378002D-04 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4.7996937D-07 68 7.4643192D-10 6.8811670D-08 -2.6192948D-07 69 -1.4855148D-10 -3.5083816D-08 1.3213138D-07 70 -6.7447462D-11 1.5738295D-08 -5.7907496D-08 71 8.4822997D-11 -5.5185550D-09 1.9544843D-08 72 -3.3454217D-11 1.1228581D-09 -3.7562440D-09 4F- 5F- -2.4687891D+01 -5.6683008D-01 ------------ ------------ 1 -3.0281739D-05 -1.1518208D-05 2 5.7422166D-05 2.1844844D-05 3 -1.4130997D-04 -5.3775751D-05 4 1.0993923D-04 4.1854371D-05 5 -3.1620258D-04 -1.2045526D-04 6 -6.4658481D-05 -2.4598390D-05 7 -8.8411703D-04 -3.3734789D-04 8 -1.2979290D-03 -4.9543083D-04 9 -3.7733838D-03 -1.4437308D-03 10 -7.8276928D-03 -2.9994219D-03 11 -1.7558169D-02 -6.7391431D-03 12 -3.4274732D-02 -1.3165833D-02 13 -6.4207531D-02 -2.4766416D-02 14 -1.0853067D-01 -4.1790840D-02 15 -1.6045978D-01 -6.0335900D-02 16 -2.0347040D-01 -7.2631046D-02 17 -2.2310363D-01 -7.2508612D-02 18 -1.9881547D-01 -4.2094831D-02 19 -1.3810623D-01 2.4981350D-02 20 -7.1917127D-02 1.0622458D-01 21 -2.7084002D-02 1.7194147D-01 22 -6.7759242D-03 2.0476198D-01 23 -1.2814664D-03 2.0324612D-01 24 -1.0166786D-04 1.7820834D-01 25 -1.0471724D-04 1.4240939D-01 26 4.8765596D-05 1.0518652D-01 27 -5.0854539D-05 7.1346008D-02 28 3.8782986D-05 4.3707095D-02 29 -3.1497560D-05 2.3498675D-02 30 2.3967294D-05 1.0714528D-02 31 -1.7497914D-05 3.8516712D-03 32 1.1856131D-05 1.0005632D-03 33 -7.1896866D-06 1.5269868D-04 34 3.6516259D-06 1.5731749D-05 35 -1.3713906D-06 -5.0792540D-07 36 2.8198144D-07 2.5488860D-07 37 -8.9302781D-06 -3.3999338D-06 38 1.0224958D-05 3.8988920D-06 39 -2.9919468D-05 -1.1408736D-05 40 3.2094450D-06 1.2569355D-06 41 -6.5634424D-05 -2.5061632D-05 42 -6.9155021D-05 -2.6280055D-05 43 -2.0562468D-04 -7.8553109D-05 44 -3.6614613D-04 -1.3968545D-04 45 -7.7352349D-04 -2.9607809D-04 46 -1.4629719D-03 -5.6050210D-04 47 -2.6872699D-03 -1.0316305D-03 48 -4.4673237D-03 -1.7160671D-03 49 -6.9389241D-03 -2.6768291D-03 50 -9.8009551D-03 -3.7746538D-03 51 -1.2007358D-02 -4.5166799D-03 52 -1.2647024D-02 -4.5167369D-03 53 -1.1471962D-02 -3.7302576D-03 54 -8.4722196D-03 -1.7976759D-03 55 -4.8599310D-03 8.8001576D-04 56 -2.0971397D-03 3.0942100D-03 57 -6.4782862D-04 4.1461266D-03 58 -1.3589519D-04 4.0813936D-03 59 -1.8530361D-05 3.3512733D-03 60 -2.3847836D-06 2.4285819D-03 61 1.5760321D-07 1.6053951D-03 62 -3.1679185D-07 9.7979436D-04 63 3.5576929D-07 5.4990892D-04 64 -2.5834654D-07 2.7817947D-04 65 2.5717979D-07 1.2389693D-04 66 -1.9155140D-07 4.6524939D-05 67 1.5840723D-07 1.3946293D-05 68 -1.0887569D-07 2.9155398D-06 69 7.2189964D-08 4.1181669D-07 70 -3.7571231D-08 1.0447857D-08 71 1.5245177D-08 7.6997701D-09 72 -2.9326223D-09 -2.2800872D-09 4F+ 5F+ -2.3914474D+01 -4.6928273D-01 ------------ ------------ 1 1.2347761D-05 4.5907905D-06 2 -1.7704105D-05 -6.5772792D-06 3 6.1698993D-05 2.2932475D-05 4 -1.0070542D-05 -3.6916002D-06 5 1.9684297D-04 7.3195607D-05 6 2.4241976D-04 9.0524251D-05 7 8.8174851D-04 3.2854157D-04 8 1.8633988D-03 6.9644851D-04 9 4.7127220D-03 1.7626103D-03 10 1.0466217D-02 3.9249407D-03 11 2.2386903D-02 8.3977296D-03 12 4.3494055D-02 1.6360501D-02 13 7.8859047D-02 2.9763421D-02 14 1.2668399D-01 4.7446815D-02 15 1.7589900D-01 6.3661833D-02 16 2.1269807D-01 7.2627829D-02 17 2.1855643D-01 6.4407053D-02 18 1.7916754D-01 2.2257520D-02 19 1.1378516D-01 -4.9135854D-02 20 5.3942981D-02 -1.2467231D-01 21 1.8335156D-02 -1.7940926D-01 22 4.1782552D-03 -2.0122757D-01 23 7.4529003D-04 -1.9308236D-01 24 7.4151117D-05 -1.6688287D-01 25 5.9535012D-05 -1.3366014D-01 26 -2.3372106D-05 -1.0024296D-01 27 2.6326725D-05 -6.9778608D-02 28 -1.9568578D-05 -4.4338251D-02 29 1.6026537D-05 -2.5072471D-02 30 -1.2120336D-05 -1.2239820D-02 31 8.8336400D-06 -4.8274673D-03 32 -5.9608224D-06 -1.4134889D-03 33 3.5962316D-06 -2.5577380D-04 34 -1.8143214D-06 -2.7383375D-05 35 6.7556950D-07 -1.7364273D-07 36 -1.3744411D-07 -2.0374827D-07 37 8.3284149D-06 3.0942863D-06 38 -8.9880663D-06 -3.3358973D-06 39 2.9760944D-05 1.1052567D-05 40 1.0021434D-06 3.9871019D-07 41 7.3181888D-05 2.7191573D-05 42 9.0247509D-05 3.3668873D-05 43 2.5084407D-04 9.3404480D-05 44 4.6369070D-04 1.7318478D-04 45 9.6837829D-04 3.6196651D-04 46 1.8144724D-03 6.8003947D-04 47 3.2295865D-03 1.2108376D-03 48 5.2363976D-03 1.9687020D-03 49 7.8953628D-03 2.9786140D-03 50 1.0547327D-02 3.9488090D-03 51 1.2153338D-02 4.3972346D-03 52 1.2194456D-02 4.1630812D-03 53 1.0390175D-02 3.0620037D-03 54 7.0631212D-03 8.7922529D-04 55 3.7169307D-03 -1.6027697D-03 56 1.4610405D-03 -3.3721248D-03 57 4.1099592D-04 -4.0223781D-03 58 7.7984226D-05 -3.7384673D-03 59 1.1236860D-05 -2.9726431D-03 60 1.1394889D-06 -2.1288145D-03 61 4.7646487D-07 -1.4128912D-03 62 -8.3999971D-08 -8.7794271D-04 63 9.6404273D-08 -5.0644422D-04 64 -4.4161400D-08 -2.6659708D-04 65 2.3649901D-08 -1.2494951D-04 66 -8.1108230D-09 -5.0517938D-05 67 1.3330937D-10 -1.6525851D-05 68 3.3954491D-09 -3.9990334D-06 69 -3.9401728D-09 -6.0538982D-07 70 2.8819048D-09 -5.0884657D-08 71 -1.4004191D-09 -1.2143772D-09 72 3.5399999D-10 -7.0501908D-11 RADIAL EXPECTATION VALUES SYM ORB S+ 1 0.668416387157D+05 0.149400286638D+03 0.116198827896D-01 0.192866674112D-03 0.416500923176D-05 0.110822231349D-06 2 0.117740784412D+05 0.387694984860D+02 0.478275902662D-01 0.278758040556D-02 0.186822769616D-03 0.141777560723D-04 3 0.283599228507D+04 0.139033531610D+02 0.125240922495D+00 0.181328982940D-01 0.289275540759D-02 0.503219484798D-03 4 0.797357031913D+03 0.594582905365D+01 0.269911031848D+00 0.824035071520D-01 0.272881205099D-01 0.970398864143D-02 5 0.216466655679D+03 0.267351876914D+01 0.550383029296D+00 0.338759043747D+00 0.225220818064D+00 0.160388684993D+00 6 0.433625459940D+02 0.110371914443D+01 0.122661746707D+01 0.168818443070D+01 0.254464136349D+01 0.418080990930D+01 7 0.272095065314D+01 0.309092563918D+00 0.402959110328D+01 0.186052205475D+02 0.971278964071D+02 0.569639185323D+03 P- 1 0.394055086740D+04 0.388084077276D+02 0.381052785708D-01 0.187156162983D-02 0.111716211139D-03 0.806298661238D-05 2 0.996207648734D+03 0.138226073211D+02 0.116936780696D+00 0.161122999926D-01 0.247455781246D-02 0.418708545423D-03 3 0.278760783610D+03 0.583961293491D+01 0.266738362516D+00 0.811516626595D-01 0.269093221243D-01 0.962722241606D-02 4 0.728150908179D+02 0.256099538750D+01 0.566442937934D+00 0.360524214643D+00 0.248951105348D+00 0.185080261775D+00 5 0.127733812186D+02 0.989342626581D+00 0.135508231484D+01 0.207575829903D+01 0.351749581188D+01 0.657199883453D+01 P+ 1 0.911350175850D+03 0.257004526678D+02 0.497610441843D-01 0.302282570587D-02 0.217221231649D-03 0.180496621928D-04 2 0.234958365944D+03 0.103502150860D+02 0.137683066336D+00 0.220905803639D-01 0.393084747893D-02 0.766755790526D-03 3 0.678911953258D+02 0.468356294467D+01 0.304935182587D+00 0.105701115712D+00 0.398806880158D-01 0.162144236342D-01 4 0.179342576977D+02 0.212595990496D+01 0.645920777932D+00 0.468533822963D+00 0.369123219936D+00 0.313591475866D+00 5 0.269974200242D+01 0.780950591112D+00 0.165620347880D+01 0.311902318453D+01 0.656711802887D+01 0.154366104540D+02 D- 1 0.132703183304D+03 0.102321116982D+02 0.118164034116D+00 0.164004007029D-01 0.262041280028D-02 0.474790783215D-03 2 0.371615777180D+02 0.450439869776D+01 0.298345258727D+00 0.102543039088D+00 0.388658342367D-01 0.160702308407D-01 3 0.880935604092D+01 0.190186894846D+01 0.705759404371D+00 0.566455108397D+00 0.501264388077D+00 0.486716123756D+00 D+ 1 0.113788310818D+03 0.961486094532D+01 0.124086909157D+00 0.179587403645D-01 0.297971861491D-02 0.559185699593D-03 2 0.319776023974D+02 0.428657549726D+01 0.309326733932D+00 0.109996612957D+00 0.431038152132D-01 0.184160767244D-01 3 0.753321075781D+01 0.181317711109D+01 0.733615423239D+00 0.611969922309D+00 0.563333220710D+00 0.569717923536D+00 F- 1 0.196599884373D+02 0.404311692320D+01 0.291366619930D+00 0.984133664937D-01 0.380368441113D-01 0.166431108970D-01 2 0.297579127240D+01 0.131288362923D+01 0.101492741248D+01 0.126054059024D+01 0.189970798923D+01 0.348750873911D+01 F+ 1 0.187842074555D+02 0.396159079186D+01 0.296583849443D+00 0.101812190093D+00 0.399553534597D-01 0.177409255728D-01 2 0.275162436078D+01 0.126508501957D+01 0.105773668900D+01 0.138337412211D+01 0.222587970774D+01 0.442667390975D+01 Rewinding file 26 ------------------------------------------------------------------------------- Rewinding file (1) 25 Rewinding file (2) 25 Deleting file (1) 20 **********************************************************************************************************************************